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Sample records for intermolecular dinuclear antiferromagnetic

  1. Intermolecular interactions

    International Nuclear Information System (INIS)

    Kaplan, I.G.; Rodimova, O.B.; AN SSSR, Tomsk. Inst. Optiki Atmosfery)

    1978-01-01

    The present state of the intermolecular interaction theory is described. The general physical picture of the molecular interactions is given, the relative contributions of interactions of different types are analyzed (electrostatic, resonance, induction, dispersion, relativistic, magnetostatic and exchange), and the main ones in each range of separations are picked out. The methods of the potential curve calculations are considered, specific for definite separations between the interacting systems. The special attention is paid to the analysis of approximations used in different theoretical calculation methods

  2. Dinuclear Cu(II) complexes of isomeric bis-(3-acetylacetonate)benzene ligands: synthesis, structure, and magnetic properties.

    Science.gov (United States)

    Rancan, Marzio; Dolmella, Alessandro; Seraglia, Roberta; Orlandi, Simonetta; Quici, Silvio; Sorace, Lorenzo; Gatteschi, Dante; Armelao, Lidia

    2012-05-07

    Highly versatile coordinating ligands are designed and synthesized with two β-diketonate groups linked at the carbon 3 through a phenyl ring. The rigid aromatic spacer is introduced in the molecules to orient the two acetylacetone units along different angles and coordination vectors. The resulting para, meta, and ortho bis-(3-acetylacetonate)benzene ligands show efficient chelating properties toward Cu(II) ions. In the presence of 2,2'-bipyridine, they promptly react and yield three dimers, 1, 2, and 3, with the bis-acetylacetonate unit in bridging position between two metal centers. X-ray single crystal diffraction shows that the compounds form supramolecular chains in the solid state because of intermolecular interactions. Each of the dinuclear complexes shows a magnetic behavior which is determined by the combination of structural parameters and spin polarization effects. Notably, the para derivative (1) displays a moderate antiferromagnetic coupling (J = -3.3 cm(-1)) along a remarkably long Cu···Cu distance (12.30 Å).

  3. Intermolecular spectroscopy

    International Nuclear Information System (INIS)

    Gelbart, W.M.

    1980-01-01

    In this article some of the theoretical background is presented for the following papers on 'Intermolecular Spectroscopy and Dynamical Properties of Dense Systems'. In Section 1 we outline a simple semi-classical description of the interaction between optical radiation and matter. The motion of a many-body polarizability is introduced; limiting forms of this complicated quantity lead to the familiar cases of light scattering spectra. In Section 2 we consider the linear response approximation, and the equation of motion for the many-body density matrix is solved to first order in the matter-radiation interaction. The often quoted fluctuation-dissipation theorem and the time-dependent, equilibrium correlation functions are discussed. Section 3 treats the problem of the local field. In Section 4 we consider the special case of collision-induced light scattering by atomic fluids in the low-density limit. This allows us to focus on determining the interaction polarizability for simple gases. Finally, in Section 5 we distinguish between collision-induced and multiple light scattering, and discuss the double-light-scattering analyses which provide new information about critical and thermodynamically unstable fluids. (KBE)

  4. Antiferromagnetic spintronics

    Science.gov (United States)

    Baltz, V.; Manchon, A.; Tsoi, M.; Moriyama, T.; Ono, T.; Tserkovnyak, Y.

    2018-01-01

    Antiferromagnetic materials could represent the future of spintronic applications thanks to the numerous interesting features they combine: they are robust against perturbation due to magnetic fields, produce no stray fields, display ultrafast dynamics, and are capable of generating large magnetotransport effects. Intense research efforts over the past decade have been invested in unraveling spin transport properties in antiferromagnetic materials. Whether spin transport can be used to drive the antiferromagnetic order and how subsequent variations can be detected are some of the thrilling challenges currently being addressed. Antiferromagnetic spintronics started out with studies on spin transfer and has undergone a definite revival in the last few years with the publication of pioneering articles on the use of spin-orbit interactions in antiferromagnets. This paradigm shift offers possibilities for radically new concepts for spin manipulation in electronics. Central to these endeavors are the need for predictive models, relevant disruptive materials, and new experimental designs. This paper reviews the most prominent spintronic effects described based on theoretical and experimental analysis of antiferromagnetic materials. It also details some of the remaining bottlenecks and suggests possible avenues for future research. This review covers both spin-transfer-related effects, such as spin-transfer torque, spin penetration length, domain-wall motion, and "magnetization" dynamics, and spin-orbit related phenomena, such as (tunnel) anisotropic magnetoresistance, spin Hall, and inverse spin galvanic effects. Effects related to spin caloritronics, such as the spin Seebeck effect, are linked to the transport of magnons in antiferromagnets. The propagation of spin waves and spin superfluids in antiferromagnets is also covered.

  5. Antiferromagnetic spintronics

    KAUST Repository

    Baltz, V.; Manchon, Aurelien; Tsoi, M.; Moriyama, T.; Ono, T.; Tserkovnyak, Y.

    2018-01-01

    Antiferromagnetic materials could represent the future of spintronic applications thanks to the numerous interesting features they combine: they are robust against perturbation due to magnetic fields, produce no stray fields, display ultrafast dynamics, and are capable of generating large magnetotransport effects. Intense research efforts over the past decade have been invested in unraveling spin transport properties in antiferromagnetic materials. Whether spin transport can be used to drive the antiferromagnetic order and how subsequent variations can be detected are some of the thrilling challenges currently being addressed. Antiferromagnetic spintronics started out with studies on spin transfer and has undergone a definite revival in the last few years with the publication of pioneering articles on the use of spin-orbit interactions in antiferromagnets. This paradigm shift offers possibilities for radically new concepts for spin manipulation in electronics. Central to these endeavors are the need for predictive models, relevant disruptive materials, and new experimental designs. This paper reviews the most prominent spintronic effects described based on theoretical and experimental analysis of antiferromagnetic materials. It also details some of the remaining bottlenecks and suggests possible avenues for future research. This review covers both spin-transfer-related effects, such as spin-transfer torque, spin penetration length, domain-wall motion, and

  6. Antiferromagnetic spintronics

    KAUST Repository

    Baltz, V.

    2018-02-15

    Antiferromagnetic materials could represent the future of spintronic applications thanks to the numerous interesting features they combine: they are robust against perturbation due to magnetic fields, produce no stray fields, display ultrafast dynamics, and are capable of generating large magnetotransport effects. Intense research efforts over the past decade have been invested in unraveling spin transport properties in antiferromagnetic materials. Whether spin transport can be used to drive the antiferromagnetic order and how subsequent variations can be detected are some of the thrilling challenges currently being addressed. Antiferromagnetic spintronics started out with studies on spin transfer and has undergone a definite revival in the last few years with the publication of pioneering articles on the use of spin-orbit interactions in antiferromagnets. This paradigm shift offers possibilities for radically new concepts for spin manipulation in electronics. Central to these endeavors are the need for predictive models, relevant disruptive materials, and new experimental designs. This paper reviews the most prominent spintronic effects described based on theoretical and experimental analysis of antiferromagnetic materials. It also details some of the remaining bottlenecks and suggests possible avenues for future research. This review covers both spin-transfer-related effects, such as spin-transfer torque, spin penetration length, domain-wall motion, and

  7. Antiferromagnetic skyrmions

    Science.gov (United States)

    Tretiakov, Oleg; Barker, Joseph

    Skyrmions are topologically protected entities in magnetic materials which have the potential to be used in spintronics for information storage and processing. However, skyrmions in ferromagnets have some intrinsic difficulties which must be overcome to use them for spintronic applications, such as the inability to move straight along current. We show that skyrmions can also be stabilized and manipulated in antiferromagnetic materials. An antiferromagnetic skyrmion is a compound topological object with a similar but of opposite sign spin texture on each sublattice, which e.g. results in a complete cancelation of the Magnus force. We find that the composite nature of antiferromagnetic skyrmions gives rise to different dynamical behavior, both due to an applied current and temperature effects. O.A.T. and J.B. acknowledge support by the Grants-in-Aid for Scientific Research (Nos. 25800184, 25247056, 25220910 and 15H01009) from the Ministry of Education, Culture, Sports, Science and Technology (MEXT) of Japan and SpinNet.

  8. Antiferromagnetic spintronics

    Czech Academy of Sciences Publication Activity Database

    Jungwirth, Tomáš; Martí, Xavier; Wadley, P.; Wunderlich, Joerg

    2016-01-01

    Roč. 11, č. 3 (2016), 231-241 ISSN 1748-3387 R&D Projects: GA MŠk(CZ) LM2011026; GA ČR GB14-37427G EU Projects: European Commission(XE) 268066 - 0MSPIN Institutional support: RVO:68378271 Keywords : antiferromagnets * spintronics Subject RIV: BM - Solid Matter Physics ; Magnetism Impact factor: 38.986, year: 2016

  9. EPR interpretation, magnetism and biological study of a Cu(II) dinuclear complex assisted by a schiff base precursor.

    Science.gov (United States)

    Das, Kuheli; Patra, Chiranjit; Sen, Chandana; Datta, Amitabha; Massera, Chiara; Garribba, Eugenio; El Fallah, Mohamed Salah; Beyene, Belete B; Hung, Chen-Hsiung; Sinha, Chittaranjan; Askun, Tulin; Celikboyun, Pinar; Escudero, Daniel; Frontera, Antonio

    2017-06-01

    A new Cu(II) dinuclear complex, Cu 2 L 2 (1) was afforded employing the potentially pentatentate Schiff base precursor H 2 L, a refluxed product of o-vanillin and diethylenetriamine in methanol. Complex 1 was systematically characterized by FTIR, UV-Vis, emission and EPR spectrometry. The single crystal X-ray diffraction analysis of 1 reveals that the copper atom exhibits a distorted square planar geometry, comprising two pairs of phenolato-O and imine-N donors from two different H 2 L ligands. The temperature dependent magnetic interpretation agrees with the existence of weak antiferromagnetic interactions between the bridging dinuclear Cu(II) ions. A considerable body of experimental evidence has been accumulated to elucidate the magneto-structural relationship in this dinuclear Cu(II) complex by DFT computation. Both the ligand and complex 1 exhibit anti-mycobacterial activity and considerable efficacy on M. tuberculosis H 37 Ra (ATCC 25177) and M. tuberculosis H 37 Rv (ATCC 25618) strains. The practical applicability of the ligand and complex 1 has been examined in living cells (African Monkey Vero Cells). The MTT assay proves the non-toxicity of the probe up to 100 mg mL -1 . A new homometallic dinuclear Cu(II) complex is afforded with a tetradentate Schiff base precursor. EPR interpretation and temperature dependent magnetic studies show that complex 1 has weak antiferromagnetic coupling and DFT computation is governed to explain the magneto-structural correlation.

  10. Multiple-decker phthalocyaninato dinuclear lanthanoid(III) single-molecule magnets with dual-magnetic relaxation processes.

    Science.gov (United States)

    Katoh, Keiichi; Horii, Yoji; Yasuda, Nobuhiro; Wernsdorfer, Wolfgang; Toriumi, Koshiro; Breedlove, Brian K; Yamashita, Masahiro

    2012-11-28

    The SMM behaviour of dinuclear Ln(III)-Pc multiple-decker complexes (Ln = Tb(3+) and Dy(3+)) with energy barriers and slow-relaxation behaviour were explained by using X-ray crystallography and static and dynamic susceptibility measurements. In particular, interactions among the 4f electrons of several dinuclear Ln(III)-Pc type SMMs have never been discussed on the basis of the crystal structure. For dinuclear Tb(III)-Pc complexes, a dual magnetic relaxation process was observed. The relaxation processes are due to the anisotropic centres. Our results clearly show that the two Tb(3+) ion sites are equivalent and are consistent with the crystal structure. On the other hand, the mononuclear Tb(III)-Pc complex exhibited only a single magnetic relaxation process. This is clear evidence that the magnetic relaxation mechanism depends heavily on the dipole-dipole (f-f) interactions between the Tb(3+) ions in the dinuclear systems. Furthermore, the SMM behaviour of dinuclear Dy(III)-Pc type SMMs with smaller energy barriers compared with that of Tb(III)-Pc and slow-relaxation behaviour was explained. Dinuclear Dy(III)-Pc SMMs exhibited single-component magnetic relaxation behaviour. The results indicate that the magnetic relaxation properties of dinuclear Ln(III)-Pc multiple-decker complexes are affected by the local molecular symmetry and are extremely sensitive to tiny distortions in the coordination geometry. In other words, the spatial arrangement of the Ln(3+) ions (f-f interactions) in the crystal is important. Our work shows that the SMM properties can be fine-tuned by introducing weak intermolecular magnetic interactions in a controlled SMM spatial arrangement.

  11. Synthesis, characterization and biological activity of symmetric dinuclear complexes derived from a novel macrocyclic compartmental ligand

    Energy Technology Data Exchange (ETDEWEB)

    Mruthyunjayaswamy, B.H.M.; Ijare, Omkar B.; Jadegoud, Y. [Gulbarga University (India). Dept. of Chemistry]. E-mail: bhmmswamy53@rediffmail.com

    2005-07-15

    A phenol based novel macrocyclic binucleating compartmental ligand N,N-bis(2,6-diiminomethyl-4-methyl-1-hydroxyphenyl)malonoyldicarboxamide was prepared. The complexes were prepared by template method by reacting 2,6-diformyl-4-methylphenol, malonoyl dihydrazide and the metal chlorides of Cu(II), Ni(II), Co(II), Cd(II), Zn(II) and Hg(II) in methanol to get a series of dinuclear complexes. The complexes were characterized by elemental analyses, conductivity measurements, magnetic susceptibility data, IR, UV-Vis, ESR, NMR and FAB mass spectral data. The dinuclear nature of the complexes was confirmed on the basis of elemental analyses, magnetic susceptibility, ESR and FAB mass spectral data. The ligand as well as Cu(II), Ni(II), Co(II) and Zn(II) complexes were tested for their antibacterial and antifungal properties against Escherichia coli, Staphyloccocus aureus, Aspergillus niger and Fusarium oxysporum. Magnetic susceptibility measurements of Cu(II), Ni(II) and Co(II) complexes reveal that these complexes exhibit antiferromagnetic coupling behavior due to the presence of two metal ions in close proximity. FAB mass spectrum of the Cu(II) complex gave a clear evidence for the dinuclear nature. The ligand and the complexes were found to be less active against the tested bacteria, but the ligand alone was found active against the fungus Fusarium oxysporum. (author)

  12. Synthesis, characterization and biological activity of symmetric dinuclear complexes derived from a novel macrocyclic compartmental ligand

    International Nuclear Information System (INIS)

    Mruthyunjayaswamy, B.H.M.; Ijare, Omkar B.; Jadegoud, Y.

    2005-01-01

    A phenol based novel macrocyclic binucleating compartmental ligand N,N-bis(2,6-diiminomethyl-4-methyl-1-hydroxyphenyl)malonoyldicarboxamide was prepared. The complexes were prepared by template method by reacting 2,6-diformyl-4-methylphenol, malonoyl dihydrazide and the metal chlorides of Cu(II), Ni(II), Co(II), Cd(II), Zn(II) and Hg(II) in methanol to get a series of dinuclear complexes. The complexes were characterized by elemental analyses, conductivity measurements, magnetic susceptibility data, IR, UV-Vis, ESR, NMR and FAB mass spectral data. The dinuclear nature of the complexes was confirmed on the basis of elemental analyses, magnetic susceptibility, ESR and FAB mass spectral data. The ligand as well as Cu(II), Ni(II), Co(II) and Zn(II) complexes were tested for their antibacterial and antifungal properties against Escherichia coli, Staphyloccocus aureus, Aspergillus niger and Fusarium oxysporum. Magnetic susceptibility measurements of Cu(II), Ni(II) and Co(II) complexes reveal that these complexes exhibit antiferromagnetic coupling behavior due to the presence of two metal ions in close proximity. FAB mass spectrum of the Cu(II) complex gave a clear evidence for the dinuclear nature. The ligand and the complexes were found to be less active against the tested bacteria, but the ligand alone was found active against the fungus Fusarium oxysporum. (author)

  13. Template Synthesis, Crystal Structure, and Magnetic Properties of a Dinuclear Copper(II) Complex with Cooperative Hydrogen Bonding

    International Nuclear Information System (INIS)

    Kang, Shin Geol; Nam, Kwang Hee; Min, Kil Sik; Lee, Uk

    2011-01-01

    The dinuclear complex with cooperative hydrogen bonds can be prepared by the metal-directed reaction of Eq. This work shows that the coordinated hydroxyl group trans to the secondary amino group is deprotonated more readily than that trans to the tertiary amino group and acts as the hydrogen-bond accepter. The lattice water molecules in act as bridges between the two mononuclear units through hydrogen bonds. The complex is quite stable as the dimeric form even in various polar solvents. The complex exhibits a weak antiferromagnetic interaction between the metal ions in spite of relatively long Cu···Cu distance. This strongly supports the suggestion that the antiferromagnetic behavior is closely related to the cooperative hydrogen bonds. The design and synthesis of polynuclear transition metal complexes have received much attention because of their potential applications in various fields, such as catalysis, supramolecular chemistry, and materials chemistry. Until now, various types of dinuclear copper(II) complexes have been prepared and investigated. Some dinuclear copper(II) complexes resulting from cooperative hydrogen bonding, such as containing two N_2O_2 donor sets, are also reported

  14. Electric control of antiferromagnets

    OpenAIRE

    Fina, I.; Marti, X.

    2016-01-01

    In the past five years, most of the paradigmatic concepts employed in spintronics have been replicated substituting ferromagnets by antiferromagnets in critical parts of the devices. The numerous research efforts directed to manipulate and probe the magnetic moments in antiferromagnets have been gradually established a new and independent field known as antiferromagnetic spintronics. In this paper, we focus on the electrical control and detection of antiferromagnetic moments at a constant tem...

  15. Intermolecular and surface forces

    CERN Document Server

    Israelachvili, Jacob N

    2011-01-01

    This reference describes the role of various intermolecular and interparticle forces in determining the properties of simple systems such as gases, liquids and solids, with a special focus on more complex colloidal, polymeric and biological systems. The book provides a thorough foundation in theories and concepts of intermolecular forces, allowing researchers and students to recognize which forces are important in any particular system, as well as how to control these forces. This third edition is expanded into three sections and contains five new chapters over the previous edition.· starts fr

  16. Perspectives of antiferromagnetic spintronics

    Science.gov (United States)

    Jungfleisch, Matthias B.; Zhang, Wei; Hoffmann, Axel

    2018-04-01

    Antiferromagnets are promising for future spintronic applications owing to their advantageous properties: They are magnetically ordered, but neighboring magnetic moments point in opposite directions, which results in zero net magnetization. This means antiferromagnets produce no stray fields and are insensitive to external magnetic field perturbations. Furthermore, they show intrinsic high frequency dynamics, exhibit considerable spin-orbit and magneto-transport effects. Over the past decade, it has been realized that antiferromagnets have more to offer than just being utilized as passive components in exchange bias applications. This development resulted in a paradigm shift, which opens the pathway to novel concepts using antiferromagnets for spin-based technologies and applications. This article gives a broad perspective on antiferromagnetic spintronics. In particular, the manipulation and detection of antiferromagnetic states by spintronics effects, as well as spin transport and dynamics in antiferromagnetic materials will be discussed. We will also outline current challenges and future research directions in this emerging field.

  17. Perspectives of antiferromagnetic spintronics

    Energy Technology Data Exchange (ETDEWEB)

    Jungfleisch, Matthias B.; Zhang, Wei; Hoffmann, Axel

    2018-04-01

    Antiferromagnets are promising for future spintronics applications owing to their interesting properties: They are magnetically ordered, but neighboring magnetic moments point in opposite directions which results in zero net magneti- zation. This means antiferromagnets produce no stray fields and are insensitive to external magnetic field perturbations. Furthermore, they show intrinsic high frequency dynamics, exhibit considerable spin-orbit and magneto-transport effects. Over the past decade, it has been realized that antiferromagnets have more to offer than just being utilized as passive components in exchange bias applications. This development resulted in a paradigm shift, which opens the pathway to novel concepts using antiferromagnets for spin-based technologies and applications. This article gives a broad per- spective on antiferromagnetic spintronics. In particular, the manipulation and detection of anitferromagnetic states by spintronics effects, as well as spin transport and dynamics in antiferromagnetic materials will be discussed. We will also outline current challenges and future research directions in this emerging field.

  18. Spintronics of antiferromagnetic systems

    International Nuclear Information System (INIS)

    Gomonaj, E.V.; Loktev, V.M.

    2014-01-01

    Spintronics of antiferromagnetics is a new field that has developed in a fascinating research topic in physics of magnetism. Antiferromagnetics, like ferromagnetic materials experience the influence of spin-polarized current, even though they show no macroscopic magnetization. The mechanism of this phenomenon is related to spin-dependent interaction between free and localized electrons-sd-exchange. Due to the peculiarities of antiferromagnetic materials (complicated magnetic structure, essential role of the exchange interactions, lack of macroscopic magnetization) spintronics of antiferromagnets appeals to new theoretical and experimental approaches. The purpose of this review is to systemize and summarize the recent progress in this field. We start with a short introduction into the structure and dynamics of antiferromagnets and proceed with discussion of different microscopic and phenomenological theories for description of current-induced phenomena in ferro-/antiferromagnetic heterostructures. We also consider the problems of the reverse influence of antiferromagnetic ordering on current, and effectiveness of the fully antiferromagnetic spin valve. In addition, we shortly review and interpret the available experimental results.

  19. Dinuclear ditertiary phosphite derivatives of rhodium

    International Nuclear Information System (INIS)

    Meintjies, E.

    1981-08-01

    The overall objective of the research described in this thesis was the design, synthesis, characterization and chemistry of dinuclear complexes of rhodium in which the metal atoms are held in close proximity to each other. Complexes of this nature are of considerable interest owing, in part, to their potential as models for multicentred metal catalysts, as well as to the highly novel and unusual chemistry already discovered for a number of them. A survey of dinuclear complexes of rhodium containing carbonyl and group V donor ligands has been presented as a background introduction to the research reported in this thesis. The coordination behaviour of the diphosphazane ligands, (RO) 2 PN(R')P(OR) 2 (R=Ph or Me, R' = Et; R = Et or Pr/i, R' = Me), and the ditertiary phosphite ligand, (EtO) 2 POP(OEt) 2 , towards certain rhodium precursors has been investigated. A number of highly unusual neutral dinuclear complexes of rhodium, in which these ligands bridge-bond the two rhodium atoms, have been synthesized. Two types of monocarbonyl decarbonylation products are observed for compounds of the type, [Rh 2 Cl 2 (CO) 2 (μ-diphosphazane) 2 ]. 1 H and 31 P[ 1 H] n.m.r. spectral studies have been carried out with the object of establishing the nature of the bridging halogen ligands in the tricarbonyl species. Asymetric zerovalent dinuclear species of the type, [Rh 2 (CO) 3 -[μ-(RO) 2 PN(R')P(OR) 2 ] 2 ] (R = Ph or Me, R' = Et; R = Pr/i, R' = Me), are obtained. A single crystal X-ray analysis has been carried out. Homoleptic cationic species are obtained by reaction of the alkoxydiphosphazane ligands with [Rh(C 8 H 12 )(solvent)(n)] + under the appropriate reaction conditions. The solution and solid-state infrared spectra and the 31 P[ 1 H] n.m.r. spectra of all new compounds synthesized in this study are discussed in terms of possible structures for these compounds. Where appropriate, the n.m.r. spectral data are also discussed in terms of fluxional behaviour

  20. Desensitization of metastable intermolecular composites

    Science.gov (United States)

    Busse, James R [South Fork, CO; Dye, Robert C [Los Alamos, NM; Foley, Timothy J [Los Alamos, NM; Higa, Kelvin T [Ridgecrest, CA; Jorgensen, Betty S [Jemez Springs, NM; Sanders, Victor E [White Rock, NM; Son, Steven F [Los Alamos, NM

    2011-04-26

    A method to substantially desensitize a metastable intermolecular composite material to electrostatic discharge and friction comprising mixing the composite material with an organic diluent and removing enough organic diluent from the mixture to form a mixture with a substantially putty-like consistency, as well as a concomitant method of recovering the metastable intermolecular composite material.

  1. Synthesis and Crystal Structure of a 4,4'-bipyridine Linked Dinuclear Copper(II) Complex Derived from 2-{[2-(2-hydroxyethylamino)ethylimino]methyl}-6-methylphenol.

    Science.gov (United States)

    Zhang, Xiu-Zhen; Gu, Yitong; Li, Yuntong; Liu, Andong; Liu, Fuyao; You, Zhonglu; Zhu, Hai-Liang

    2016-12-01

    A novel 4,4'-bipyridine linked dinuclear copper(II) complex, [Cu2L2(bipy)](NO3)2·bipy (L = 2-[2-(2-hydroxyethylamino) ethylimino]methyl-6-methylphenol; bipy = 4,4'-bipyridine), was prepared and characterized by elemental analyses, IR spectroscopy, and single-crystal X-ray diffraction. The Cu···Cu distance is 11.129(2) Å. The CuII atom is coordinated by one phenolate O, one imine N, and one amine N atoms of a Schiff base ligand, and one N atom of the bridging 4,4'-bipyridine ligand, forming a square planar geometry. In the crystal structure of the complex, the dinuclear copper complex cations are linked by 4,4'-bipyridine molecules through intermolecular O-H···N hydrogen bonds, to form 1D chains running in the [2 0 -1] direction.

  2. A new manganese-based single-molecule magnet with a record-high antiferromagnetic phase transition temperature

    International Nuclear Information System (INIS)

    Cui Yan; Li Yan-Rong; Li Rui-Yuan; Wang Yun-Ping

    2014-01-01

    We perform both dc and ac magnetic measurements on the single crystal of Mn 3 O(Et-sao) 3 (ClO 4 )(MeOH) 3 single-molecule magnet (SMM) when the sample is preserved in air for different durations. We find that, during the oxidation process, the sample develops into another SMM with a smaller anisotropy energy barrier and a stronger antiferromagnetic intermolecular exchange interaction. The antiferromagnetic transition temperature observed at 6.65 K in the new SMM is record-high for the antiferromagnetic phase transition in all the known SMMs. Compared to the original SMM, the only apparent change for the new SMM is that each molecule has lost three methyl groups as revealed by four-circle x-ray diffraction (XRD), which is thought to be the origin of the stronger antiferromagnetic intermolecular exchange interaction

  3. Antiferromagnetic spin-orbitronics

    KAUST Repository

    Manchon, Aurelien; Saidaoui, Hamed Ben Mohamed; Ghosh, Sumit

    2015-01-01

    Antiferromagnets have long remained an intriguing and exotic state of matter, whose application has been restricted to enabling interfacial exchange bias in metallic and tunneling spin-valves [1]. Their role in the expanding field of applied spintronics has been mostly passive and the in-depth investigation of their basic properties mostly considered from a fundamental perspective.

  4. Nanoparticles of antiferromagnetic materials

    DEFF Research Database (Denmark)

    Madsen, Daniel Esmarch

    2008-01-01

    I denne Ph.D. afhandling studeres forskellige egenskaber ved antiferromagnetiske nanopartikler. I en ideel antiferromagnet er spinnene orienteret således at der ikke er et resulterende magnetisk moment. I nanopartikler af antiferromagnetiske materialer er denne kompensation på grund af forskellig...

  5. Antiferromagnetic spin-orbitronics

    KAUST Repository

    Manchon, Aurelien

    2015-05-01

    Antiferromagnets have long remained an intriguing and exotic state of matter, whose application has been restricted to enabling interfacial exchange bias in metallic and tunneling spin-valves [1]. Their role in the expanding field of applied spintronics has been mostly passive and the in-depth investigation of their basic properties mostly considered from a fundamental perspective.

  6. Prospect for antiferromagnetic spintronics

    Czech Academy of Sciences Publication Activity Database

    Martí, Xavier; Fina, I.; Jungwirth, Tomáš

    2015-01-01

    Roč. 51, č. 4 (2015), s. 2900104 ISSN 0018-9464 R&D Projects: GA MŠk(CZ) LM2011026; GA ČR GB14-37427G EU Projects: European Commission(XE) 268066 - 0MSPIN Institutional support: RVO:68378271 Keywords : spintronics * antiferromagnets Subject RIV: BM - Solid Matter Physics ; Magnetism Impact factor: 1.277, year: 2015

  7. Superconductivity in doped antiferromagnets

    International Nuclear Information System (INIS)

    Lagos, M.

    1990-09-01

    The antiferromagnetic S = 1/2 Heisenberg model is extended to account for the presence of holes. The holes move along a sublattice whose sites are located in between the spin sites. The spin-hole coupling arises from the modification of the exchange interaction between two neighbouring spins when the site between them is occupied by a hole. this physical picture leads to a generalized version of the so called t-J model Hamiltonian. The use of a recently developed method that introduces spin-O excitations for dealing with the Heisenberg antiferromagnetic model allows us to map the model Hamiltonian onto a Froelich one, with the spin-O magnetic excitations substituting phonons. The case of electrons moving along the spin sites is discussed as well. (author). 16 refs, 2 figs

  8. Concepts of antiferromagnetic spintronics

    Czech Academy of Sciences Publication Activity Database

    Gomonay, O.; Jungwirth, Tomáš; Sinova, Jairo

    2017-01-01

    Roč. 11, č. 4 (2017), 1-8, č. článku 1700022. ISSN 1862-6254 R&D Projects: GA MŠk LM2015087; GA ČR GB14-37427G Institutional support: RVO:68378271 Keywords : spintronics * antiferromagnets Subject RIV: BM - Solid Matter Physics ; Magnetism OBOR OECD: Condensed matter physics (including formerly solid state physics, supercond.) Impact factor: 3.032, year: 2016

  9. Modulation of intermolecular interactions in single-molecule magnets

    Science.gov (United States)

    Heroux, Katie Jeanne

    Polynuclear manganese clusters exhibiting interesting magnetic and quantum properties have been an area of intense research since the discovery of the first single-molecule magnet (SMM) in 1993. These molecules, below their blocking temperature, function as single-domain magnetic particles which exhibit classical macroscale magnetic properties as well as quantum mechanical phenomena such as quantum tunnelling of magnetization (QTM) and quantum phase interference. The union of classical and quantum behavior in these nanomaterials makes SMMs ideal candidates for high-density information storage and quantum computing. However, environmental coupling factors (nuclear spins, phonons, neighboring molecules) must be minimized if such applications are ever to be fully realized. The focus of this work is making small structural changes in well-known manganese SMMs in order to drastically enhance the overall magnetic and quantum properties of the system. Well-isolated molecules of high crystalline quality should lead to well-defined energetic and spectral properties as well. An advantage of SMMs over bulk magnetic materials is that they can be chemically altered from a "bottom-up" approach providing a synthetic tool for tuning magnetic properties. This systematic approach is utilized in the work presented herein by incorporating bulky ligands and/or counterions to "isolate" the magnetic core of [Mn4] dicubane SMMs. Reducing intermolecular interactions in the crystal lattice (neighboring molecules, solvate molecules, dipolar interactions) is an important step toward developing viable quantum computing devices. Detailed bulk magnetic studies as well as single crystal magnetization hysteresis and high-frequency EPR studies on these sterically-isolated complexes show enhanced, and sometimes even unexpected, quantum dynamics. The importance of intra- and intermolecular interactions remains a common theme throughout this work, extending to other SMMs of various topology including

  10. STABILIZATION OF UNUSUAL SUBSTRATE COORDINATION MODES IN DINUCLEAR MACROCYCLIC COMPLEXES

    Directory of Open Access Journals (Sweden)

    Vasile Lozan

    2010-06-01

    Full Text Available The steric protection offered by the macrobinucleating hexaazaditiophenolate ligand (L allows for the preparation of the first stable dinuclear nickel(II borohydride bridged complex, which reacts rapidly with elemental sulphur producing a tetranuclear nickel(II complex [{(LNi2}2(μ-S6]2+ bearing a helical μ4-hexa- sulfide ligand. The [(LCoII 2]2+ fragment have been able to trap a monomethyl orthomolybdate in the binding pocket. Unusual coordination modes of substrate in dinuclear macrocyclic compounds was demonstrated.

  11. Spin reorientation via antiferromagnetic coupling

    Energy Technology Data Exchange (ETDEWEB)

    Ranjbar, M., E-mail: mojtaba.ranjbar@physics.gu.se [Data Storage Institute, A-STAR (Agency for Science, Technology and Research), 5, Engineering Drive 1, Singapore 117608 (Singapore); Department of Physics, University of Gothenburg, 412 96 Gothenburg (Sweden); Sbiaa, R. [Data Storage Institute, A-STAR (Agency for Science, Technology and Research), 5, Engineering Drive 1, Singapore 117608 (Singapore); Department of Physics, Sultan Qaboos University, P.O. Box 36, PC 123, Muscat (Oman); Dumas, R. K. [Department of Physics, University of Gothenburg, 412 96 Gothenburg (Sweden); Åkerman, J. [Department of Physics, University of Gothenburg, 412 96 Gothenburg (Sweden); Materials Physics, School of ICT, Royal Institute of Technology (KTH), 164 40 Kista (Sweden); Piramanayagam, S. N. [Data Storage Institute, A-STAR (Agency for Science, Technology and Research), 5, Engineering Drive 1, Singapore 117608 (Singapore)

    2014-05-07

    Spin reorientation in antiferromagnetically coupled (AFC) Co/Pd multilayers, wherein the thickness of the constituent Co layers was varied, was studied. AFC-Co/Pd multilayers were observed to have perpendicular magnetic anisotropy even for a Co sublayer thickness of 1 nm, much larger than what is usually observed in systems without antiferromagnetic coupling. When similar multilayer structures were prepared without antiferromagnetic coupling, this effect was not observed. The results indicate that the additional anisotropy energy contribution arising from the antiferromagnetic coupling, which is estimated to be around 6 × 10{sup 6} ergs/cm{sup 3}, induces the spin-reorientation.

  12. Diamond lattice Heisenberg antiferromagnet

    Science.gov (United States)

    Oitmaa, J.

    2018-04-01

    We investigate ground-state and high-temperature properties of the nearest-neighbour Heisenberg antiferromagnet on the three-dimensional diamond lattice, using series expansion methods. The ground-state energy and magnetization, as well as the magnon spectrum, are calculated and found to be in good agreement with first-order spin-wave theory, with a quantum renormalization factor of about 1.13. High-temperature series are derived for the free energy, and physical and staggered susceptibilities for spin S  =  1/2, 1 and 3/2, and analysed to obtain the corresponding Curie and Néel temperatures.

  13. Synthesis, Crystal Structure and DFT Studies of a New Dinuclear Ag(I-Malonamide Complex

    Directory of Open Access Journals (Sweden)

    Saied M. Soliman

    2018-04-01

    Full Text Available The synthesis and structural aspects of a new dinuclear silver (I complex with malonamide type ligand (L is reported. Each Ag ion in the [Ag2L2(NO32]·H2O complex is coordinated to two ligands, L, each acting as a bridged ligand via its two pyridine arms; Ag(I acts as a connector between them. Two types of Ag-ligands close contacts were detected: Ag–N1, Ag–N4 from the two L units, and Ag–O5, Ag—O6 from the two nitrate anions, wherein both the nitrate ions are inside the cage formed by the [Ag2L2] unit. The coordination geometry around each Ag(I is a distorted tetrahedron. The [Ag2L2(NO32] complex units are connected by weak intermolecular C—H…O interactions. The different intermolecular interactions were quantified using Hirshfeld surface analysis. Using two DFT methods (B3LYP and WB97XD, the nature and strength of the Ag–N and Ag–O interactions were described using atoms in molecules (AIM and natural bond orbital (NBO analyses. Topological parameters indicated that the strength of the two Ag–N bonds was similar, while that of the two Ag–O interactions were significantly different. Moreover, the Ag–N interactions have a predominant covalent character, while the Ag–O interactions are mainly ionic. The NBO analysis indicated that the most important anti-bonding Ag-orbital in these interactions has an s-orbital character.

  14. Three phenoxo-bridged dinuclear lanthanide complexes. Syntheses, crystal structures, and magnetic properties

    Energy Technology Data Exchange (ETDEWEB)

    Zhang, Zhi-Chao; Dai, Rui-Peng; Yang, En-Cui [College of Chemistry, Key Laboratory of Inorganic-Organic Hybrid Functional Material Chemistry, Tianjin Normal University (China); Dong, Hui-Ming; Zhao, Xiao-Jun [College of Chemistry, Key Laboratory of Inorganic-Organic Hybrid Functional Material Chemistry, Tianjin Normal University (China); Department of Chemistry, Collaborative Innovation Center of Chemical Science and Engineering, Nankai University, Tianjin (China)

    2018-03-15

    Three dinuclear lanthanide complexes [Ln{sub 2}(H{sub 2}L){sub 2}(NO{sub 3}){sub 4}] [Ln = Dy (1), Tb (2), and Gd (3)] [H{sub 3}L = 2-hydroxyimino-N'-[(2-hydroxy-3-methoxyphenyl)methylidene]- propanohydrazone] were solvothermally synthesized by varying differently anisotropic rare earth ions. Single-crystal structural analyses demonstrate that all the three complexes are crystallographically isostructural with two centrosymmetric Ln{sup III} ions aggregated by a pair of monodeprotonated H{sub 2}L{sup -} anions. Weak intramolecular antiferromagnetic interactions with different strength were mediated by a pair of phenoxo bridges due to superexchange and/or single-ion anisotropy. Additionally, the Dy{sup III}-based entity shows the strongest anisotropy exhibits field-induced single-molecule magnetic behavior with two thermally activated relaxation processes. In contrast, 3 with isotropic Gd{sup III} ion has a significant cryogenic magnetocaloric effect with the maximum entropy change of 25.7 J.kg{sup -1}.K{sup -1} at 2.0 K and 70.0 kOe. (copyright 2018 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim)

  15. Electronic transitions and intermolecular forces

    International Nuclear Information System (INIS)

    Hemert, M.C. van.

    1981-01-01

    This thesis describes two different subjects - electronic transitions and intermolecular forces - that are related mainly by the following observation: The wavenumber at which an electronic transition in an atom or molecule occurs, depends on the environment of that atom or molecule. This implies, for instance, that when a molecule becomes solvated its absorption spectrum may be shifted either to the blue or to the red side of the original gasphase spectrum. In part I attention is paid to the experimental aspects of VUV spectroscopy, both in the gasphase and in the condensed phase. In part II a series of papers are presented, dealing with the calculation of intermolecular forces (and some related topics) both for the ground state and for the excited state interactions, using different non-empirical methods. The calculations provide, among other results, a semiquantitative interpretation of the spectral blue shifts encountered in our experiments. (Auth.)

  16. High-Temperature Wide Thermal Hysteresis of an Iron(II Dinuclear Double Helicate

    Directory of Open Access Journals (Sweden)

    Shiori Hora

    2017-07-01

    Full Text Available Two new dinuclear iron(II complexes (1·PF6 and 1·AsF6 of the general formula [FeII2(L2C32](X4·nH2O·mMeCN (X = PF6, n = m = 1.5 for 1·PF6 and X = AsF6, n = 3, m = 1 for 1·AsF6 have been prepared and structurally characterized, where L2C3 is a bis-1,2,3-triazolimine type Schiff-base ligand, 1,1′-[propane-1,3-diylbis(1H-1,2,3-triazole-1,4-diyl]bis{N-[2-(pyridin-2-ylethyl]methanimine}. Single crystal X-ray structure analyses revealed that 1·PF6 and 1·AsF6 are isostructural. The complex-cation [FeII2(L2C32]4+ of both has the same dinuclear double helicate architecture, in which each iron(II center has an N6 octahedral coordination environment. Neighboring helicates are connected by intermolecular π–π interactions to give a chiral one-dimensional (1D structure, and cationic 1D chains with the opposite chirality exist in the crystal lattice to give a heterochiral crystal. Magnetic and differential scanning calorimetry (DSC studies were performed only for 1·AsF6, since the thermal stability in a high-temperature spin crossover (SCO region of 1·PF6 is poorer than that of 1·AsF6. 1·AsF6 shows an unsymmetrical hysteretic SCO between the low-spin–low-spin (LS–LS and high-spin–high-spin (HS–HS states at above room temperature. The critical temperatures of warming (Tc↑ and cooling (Tc↓ modes in the abrupt spin transition area are 485 and 401 K, respectively, indicating the occurrence of 84 K-wide thermal hysteresis in the first thermal cycle.

  17. Quantum Number Fractionalization in Antiferromagnets

    OpenAIRE

    Laughlin, R. B.; Giuliano, D.; Caracciolo, R.; White, O.

    1998-01-01

    This is a pedagogical introduction to the mathematics of 1-dimensional spin-1/2 antiferromagnets. Topics covered include the Haldane-Shastry Hamiltonian, vector ``supercharges'', conserved spin currents, spinons, the supersymmetric Kuramoto-Yokoyama Hamiltonian, and holons.

  18. Parent di-nuclear quasimolecular states as exotic resonant states

    International Nuclear Information System (INIS)

    Grama, N.

    2002-01-01

    It in shown that the parent di-nuclear quasimolecular state is an exotic resonant state that corresponds to a S-matrix pole in the neighbourhood of an attractor in the k-plane. The properties of the parent quasimolecular states i.e. energy, widths, deviation from the linear dependence of the energy on l(l + 1) doorway character and criteria for observability, result naturally from the general properties of the exotic resonant states. (author)

  19. Desensitization and recovery of metastable intermolecular composites

    Science.gov (United States)

    Busse, James R [South Fork, CO; Dye, Robert C [Los Alamos, NM; Foley, Timothy J [Los Alamos, NM; Higa, Kelvin T [Ridgecrest, CA; Jorgensen, Betty S [Jemez Springs, NM; Sanders, Victor E [White Rock, NM; Son, Steven F [Los Alamos, NM

    2010-09-07

    A method to substantially desensitize a metastable intermolecular composite material to electrostatic discharge and friction comprising mixing the composite material with an organic diluent and removing enough organic diluent from the mixture to form a mixture with a substantially putty-like consistency, as well as a concomitant method of recovering the metastable intermolecular composite material.

  20. Centrifugal fragmentation of a dinuclear system in the process of its evolution toward a compound nucleus

    International Nuclear Information System (INIS)

    Volkov, V. V.

    2007-01-01

    The centrifugal fragmentation of a dinuclear system in the process of evolution toward a compound nucleus is examined. If the angular momentum in the collision of primary nuclei is quite high, centrifugal forces become dominant at the final stage of the evolution of the dinuclear system formed, causing the decay of this dinuclear system to two strongly asymmetric nuclear fragments. Experimental data in which this specific nuclear process manifests itself are presented. Centrifugal fragmentation makes it possible to reveal the cluster facet of the evolution of a dinuclear system toward a compound nucleus. The possibility of this fragmentation process is a logical consequence of the concept of a dinuclear system for the complete fusion of nuclei

  1. Potential energy surfaces for nucleon exchanging in dinuclear systems

    International Nuclear Information System (INIS)

    Li Jianfeng; Xu Hushan; Li Wenfei; Zuo Wei; Li Junqing; Wang Nan; Zhao Enguang

    2003-01-01

    The experimental measurements have provided the evidence that the suppression of fusion cross-section caused by quasi-fission is very important for the synthesis of super-heavy nuclei by heavy ion collisions. The potential energy surface due to the nucleon transfer in the collision process is the driven potential, which governs the nucleon transfer, so that governs the competition between the fusion and quasi-fission. The dinuclear system potential energy surface also gives the information about the optimum projectile-target combination, as well as the optimum excitation energy for the synthesis of super-heavy nuclei by heavy ion collisions

  2. Characterizing the Polymer:Fullerene Intermolecular Interactions

    KAUST Repository

    Sweetnam, Sean; Vandewal, Koen; Cho, Eunkyung; Risko, Chad; Coropceanu, Veaceslav; Salleo, Alberto; Bredas, Jean-Luc; McGehee, Michael D.

    2016-01-01

    the polymer and fullerene, there is not a consensus on the nature of these interactions. In this work, we use a combination of Raman spectroscopy, charge transfer state absorption, and density functional theory calculations to show that the intermolecular

  3. Characterizing the Polymer:Fullerene Intermolecular Interactions

    KAUST Repository

    Sweetnam, Sean

    2016-02-02

    Polymer:fullerene solar cells depend heavily on the electronic coupling of the polymer and fullerene molecular species from which they are composed. The intermolecular interaction between the polymer and fullerene tends to be strong in efficient photovoltaic systems, as evidenced by efficient charge transfer processes and by large changes in the energetics of the polymer and fullerene when they are molecularly mixed. Despite the clear presence of these strong intermolecular interactions between the polymer and fullerene, there is not a consensus on the nature of these interactions. In this work, we use a combination of Raman spectroscopy, charge transfer state absorption, and density functional theory calculations to show that the intermolecular interactions do not appear to be caused by ground state charge transfer between the polymer and fullerene. We conclude that these intermolecular interactions are primarily van der Waals in nature. © 2016 American Chemical Society.

  4. How to manipulate magnetic states of antiferromagnets

    Science.gov (United States)

    Song, Cheng; You, Yunfeng; Chen, Xianzhe; Zhou, Xiaofeng; Wang, Yuyan; Pan, Feng

    2018-03-01

    Antiferromagnetic materials, which have drawn considerable attention recently, have fascinating features: they are robust against perturbation, produce no stray fields, and exhibit ultrafast dynamics. Discerning how to efficiently manipulate the magnetic state of an antiferromagnet is key to the development of antiferromagnetic spintronics. In this review, we introduce four main methods (magnetic, strain, electrical, and optical) to mediate the magnetic states and elaborate on intrinsic origins of different antiferromagnetic materials. Magnetic control includes a strong magnetic field, exchange bias, and field cooling, which are traditional and basic. Strain control involves the magnetic anisotropy effect or metamagnetic transition. Electrical control can be divided into two parts, electric field and electric current, both of which are convenient for practical applications. Optical control includes thermal and electronic excitation, an inertia-driven mechanism, and terahertz laser control, with the potential for ultrafast antiferromagnetic manipulation. This review sheds light on effective usage of antiferromagnets and provides a new perspective on antiferromagnetic spintronics.

  5. Exchange bias in diluted-antiferromagnet/antiferromagnet bilayers

    International Nuclear Information System (INIS)

    Mao, Zhongquan; Zhan, Xiaozhi; Chen, Xi

    2015-01-01

    The hysteresis-loop properties of a diluted-antiferromagnetic (DAF) layer exchange coupling to an antiferromagnetic (AF) layer are investigated by means of numerical simulations. Remarkable loop shift and coercivity enhancement are observed in such DAF/AF bilayers, while they are absent in the uncoupled DAF single layer. The influences of pinned domains, dilution, cooling field and DAF layer thickness on the loop shift are investigated systematically. The result unambiguously confirms an exchange bias (EB) effect in the DAF/AF bilayers. It also reveals that the EB effect originates from the pinned AF domains within the DAF layer. In contrast to conventional EB systems, frozen uncompensated spins are not found at the interface of the AF pinning layer. (paper)

  6. Focused issue on antiferromagnetic spintronics: An overview (Part of a collection of reviews on antiferromagnetic spintronics)

    KAUST Repository

    Jungwirth, T.

    2017-05-30

    This focused issue attempts to provide a comprehensive introduction into the field of antiferromagnetic spintronics. Apart from the brief overview below, it features five review articles. The intention is to cover in a coherent and complementary way key physical aspects of the antiferromagnetic spintronics research. These range from microelectronic memory devices and optical manipulation and detection of antiferromagnetic spins, to the fundamentals of antiferromagnetic dynamics in uniform or spin-textured systems, and to the interplay of antiferromagnetic spintronics with topological phenomena. The antiferromagnetic ordering can take a number of forms including fully compensated collinear, non-collinear, and non-coplanar magnetic lattices, compensated and uncompensated ferrimagnets, or metamagnetic materials hosting an antiferromagnetic to ferromagnetic phase transition. Apart from the variety of distinct magnetic crystal structures, the focused issue also encompasses spintronic phenomena and devices studied in antiferromagnet/ferromagnet heterostructures and in synthetic antiferromagnets.

  7. Focused issue on antiferromagnetic spintronics: An overview (Part of a collection of reviews on antiferromagnetic spintronics)

    KAUST Repository

    Jungwirth, T.; Sinova, J.; Manchon, Aurelien; Marti, X.; Wunderlich, J.; Felser, C.

    2017-01-01

    This focused issue attempts to provide a comprehensive introduction into the field of antiferromagnetic spintronics. Apart from the brief overview below, it features five review articles. The intention is to cover in a coherent and complementary way key physical aspects of the antiferromagnetic spintronics research. These range from microelectronic memory devices and optical manipulation and detection of antiferromagnetic spins, to the fundamentals of antiferromagnetic dynamics in uniform or spin-textured systems, and to the interplay of antiferromagnetic spintronics with topological phenomena. The antiferromagnetic ordering can take a number of forms including fully compensated collinear, non-collinear, and non-coplanar magnetic lattices, compensated and uncompensated ferrimagnets, or metamagnetic materials hosting an antiferromagnetic to ferromagnetic phase transition. Apart from the variety of distinct magnetic crystal structures, the focused issue also encompasses spintronic phenomena and devices studied in antiferromagnet/ferromagnet heterostructures and in synthetic antiferromagnets.

  8. Spin Structure Analyses of Antiferromagnets

    International Nuclear Information System (INIS)

    Chung, Jae Ho; Song, Young Sang; Lee, Hak Bong

    2010-05-01

    We have synthesized series of powder sample of incommensurate antiferromagnetic multiferroics, (Mn, Co)WO 4 and Al doped Ba 0.5 Sr 1.5 Zn 2 Fe 12 O 22 , incommensurate antiferromagnetic multiferroics. Their spin structure was studied by using the HRPD. In addition, we have synthesized series of crystalline samples of incommensurate multiferroics, (Mn, Co)WO 4 and olivines. Their spin structure was investigated using neutron diffraction under high magnetic field. As a result, we were able to draw the phase diagram of (Mn, Co)WO 4 as a function of composition and temperature. We learned the how the spin structure changes with increased ionic substitution. Finally we have drawn the phase diagram of the multicritical olivine Mn2SiS4/Mn2GeS4 as a function of filed and temperature through the spin structure studies

  9. Analogies between antiferromagnets and antiferroelectrics

    International Nuclear Information System (INIS)

    Enz, C.P.; Matthias, B.T.

    1980-01-01

    Ferro- and antiferromagnetism in the Laves phase TiBesub(2-x) Cusub(x) occurs for 0.1 4 H 2 PO 4 and its solid solutions with TlH 2 PO 4 and with the ferroelectric KH 2 PO 4 are discussed as function of deuteration and of pressure. Another analogy as function of pressure is established with the antiferroelectric perovskite PbZrO 3 . (author)

  10. Dinuclear Tetrapyrazolyl Palladium Complexes Exhibiting Facile Tandem Transfer Hydrogenation/Suzuki Coupling Reaction of Fluoroarylketone

    KAUST Repository

    Dehury, Niranjan; Maity, Niladri; Tripathy, Suman Kumar; Basset, Jean-Marie; Patra, Srikanta

    2016-01-01

    Herein, we report an unprecedented example of dinuclear pyrazolyl-based Pd complexes exhibiting facile tandem catalysis for fluoroarylketone: Tetrapyrazolyl di-palladium complexes with varying Pd-Pd distances efficiently catalyze the tandem reaction

  11. Formation of a dinuclear complex in collisions between light nuclei and entrance channel limitations to fusion

    International Nuclear Information System (INIS)

    Shapira, D.; Shivakumar, B.; Ayik, S.; Harmon, B.A.

    1986-01-01

    A model for fusion of light nuclei has been proposed recently wherein fusion progresses through nucleus-nucleus capture via a dinuclear stage which acts as a doorway to fusion. While this model accounts for the fusion cross sections, it makes no attempt at predicting observables associated with the non-fusion part of the captured flux. A study of products from the decay of the dinuclear complex into non-fusion channels can provide a stringent test for such a model. In this contribution a model which addresses both the binary decay and the fusion of a dinuclear complex formed in the collision is described and model predictions are compared with data. Accompanying contributions discuss the formalism which is used to describe the evolution of the dinuclear complex and present new data which provide information that helps justify the approximations made in applying this model

  12. Spin diffusion and torques in disordered antiferromagnets

    KAUST Repository

    Manchon, Aurelien

    2017-02-01

    We have developed a drift-diffusion equation of spin transport in collinear bipartite metallic antiferromagnets. Starting from a model tight-binding Hamiltonian, we obtain the quantum kinetic equation within Keldysh formalism and expand it to the lowest order in spatial gradient using Wigner expansion method. In the diffusive limit, these equations track the spatio-temporal evolution of the spin accumulations and spin currents on each sublattice of the antiferromagnet. We use these equations to address the nature of the spin transfer torque in (i) a spin-valve composed of a ferromagnet and an antiferromagnet, (ii) a metallic bilayer consisting of an antiferromagnet adjacent to a heavy metal possessing spin Hall effect, and in (iii) a single antiferromagnet possessing spin Hall effect. We show that the latter can experience a self-torque thanks to the non-vanishing spin Hall effect in the antiferromagnet.

  13. Spin diffusion and torques in disordered antiferromagnets

    KAUST Repository

    Manchon, Aurelien

    2017-01-01

    We have developed a drift-diffusion equation of spin transport in collinear bipartite metallic antiferromagnets. Starting from a model tight-binding Hamiltonian, we obtain the quantum kinetic equation within Keldysh formalism and expand it to the lowest order in spatial gradient using Wigner expansion method. In the diffusive limit, these equations track the spatio-temporal evolution of the spin accumulations and spin currents on each sublattice of the antiferromagnet. We use these equations to address the nature of the spin transfer torque in (i) a spin-valve composed of a ferromagnet and an antiferromagnet, (ii) a metallic bilayer consisting of an antiferromagnet adjacent to a heavy metal possessing spin Hall effect, and in (iii) a single antiferromagnet possessing spin Hall effect. We show that the latter can experience a self-torque thanks to the non-vanishing spin Hall effect in the antiferromagnet.

  14. Spiral phases of doped antiferromagnets

    International Nuclear Information System (INIS)

    Shraiman, B.I.; Siggia, E.D.

    1990-01-01

    The dipole density field describing the holls in a doped antiferromagnet is considered for law hole density in the semiclassical limit. This yields a phase in which the order parameter is planar and spirals round a fixed direction. The single spiral state breaks the continuous spin rotational symmetry and exhibits long-range order at zero temperature. In it there is a global spin direction as rotation axis. The double spiral state, in which there are two perpendicular directions, is isotropic in both spin and real space. Several results of microscopic calculations, carried out to understand the electronic states, quantum fluctuations, lattice effects and normal mode dynamics, are recapitulated. 8 refs

  15. Cohesion: a scientific history of intermolecular forces

    National Research Council Canada - National Science Library

    Rowlinson, J. S

    2002-01-01

    .... The final section gives an account of the successful use in the 20th century of quantum mechanics and statistical mechanics to resolve most of the remaining problems. Throughout the last 300 years there have been periods of tremendous growth in our understanding of intermolecular forces but such interest proved to be unsustainable, and long periods of...

  16. Roles of Bridging Ligand Topology and Conformation in Controlling Exchange Interactions between Paramagnetic Molybdenum Fragments in Dinuclear and Trinuclear Complexes.

    Science.gov (United States)

    Ung VÂ, V&acaron;n Ân; Cargill Thompson, Alexander M. W.; Bardwell, David A.; Gatteschi, Dante; Jeffery, John C.; McCleverty, Jon A.; Totti, Federico; Ward, Michael D.

    1997-07-30

    The magnetic properties of two series of dinuclear complexes, and one trinuclear complex, have been examined as a function of the bridging pathway between the metal centers. The first series of dinuclear complexes is [{Mo(V)(O)(Tp)Cl}(2)(&mgr;-OO)], where "OO" is [1,4-O(C(6)H(4))(n)O](2)(-) (n = 1, 1; n = 2, 3), [4,4'-O(C(6)H(3)-2-Me)(2)O](2)(-) (4), or [1,3-OC(6)H(4)O](2)(-) (2) [Tp = tris(3,5-dimethylpyrazolyl)hydroborate]. The second series of dinuclear complexes is [{Mo(I)(NO)(Tp)Cl}(2)(&mgr;-NN)], where "NN" is 4,4'-bipyridyl (5), 3,3'-dimethyl-4,4'-bipyridine (6), 3,8-phenanthroline (7), or 2,7-diazapyrene (8). The trinuclear complex is [{Mo(V)(O)(Tp)Cl}(3)(1,3,5-C(6)H(3)O(3))] (9), whose crystal structure was determined [9.5CH(2)Cl(2): C(56)H(81)B(3)Cl(13)Mo(3)N(18)O(6); monoclinic, P2(1)/n; a = 13.443, b = 41.46(2), c = 14.314(6) Å; beta = 93.21(3) degrees; V = 7995(5) Å(3); Z = 4; R(1) = 0.106]. In these complexes, the sign and magnitude of the exchange coupling constant J is clearly related to both the topology and the conformation of the bridging ligand [where J is derived from H = -JS(1)().S(2)() for 1-8 and H = -J(S(1)().S(2)() + S(2)().S(3)() + S(1)().S(3)()) for 9]. The values are as follows: 1, -80 cm(-)(1); 2, +9.8 cm(-)(1); 3, -13.2 cm(-)(1); 4, -2.8 cm(-)(1); 5, -33 cm(-)(1); 6, -3.5 cm(-)(1); 7, -35.6 cm(-)(1); 8, -35.0 cm(-)(1); 9, +14.4 cm(-)(1). In particular the following holds: (1) J is negative (antiferromagnetic exchange) across the para-substituted bridges ligands of 1 and 3-8 but positive (ferromagnetic exchange) across the meta-substituted bridging ligands of 2 and 9. (2) J decreases in magnitude dramatically as the bridging ligand conformation changes from planar to twisted (compare 3 and 4, or 6 and 8). These observations are consistent with a spin-polarization mechanism for the exchange interaction, propagated across the pi-system of the bridging ligand by via overlap of bridging ligand p(pi) orbitals with the d(pi) magnetic

  17. Digital communication through intermolecular fluorescence modulation.

    Science.gov (United States)

    Raymo, F M; Giordani, S

    2001-06-14

    [see reaction]. Ultraminiaturized processors incorporating molecular components can be developed only after devising efficient strategies to communicate signals at the molecular level. We have demonstrated that a three-state molecular switch responds to ultraviolet light, visible light, and H+, attenuating the emission intensity of a fluorescent probe. Intermolecular communication is responsible for the transduction of three input signals into a single optical output. The behavior of the communicating ensemble of molecules corresponds to that of a logic circuit incorporating seven gates.

  18. Single-molecule magnets ``without'' intermolecular interactions

    Science.gov (United States)

    Wernsdorfer, W.; Vergnani, L.; Rodriguez-Douton, M. J.; Cornia, A.; Neugebauer, P.; Barra, A. L.; Sorace, L.; Sessoli, R.

    2012-02-01

    Intermolecular magnetic interactions (dipole-dipole and exchange) affect strongly the magnetic relaxation of crystals of single-molecule magnets (SMMs), especially at low temperature, where quantum tunneling of the magnetization (QTM) dominates. This leads to complex many-body problems [l]. Measurements on magnetically diluted samples are desirable to clearly sort out the behaviour of magnetically-isolated SMMs and to reveal, by comparison, the effect of intermolecular interactions. Here, we diluted a Fe4 SMM into a diamagnetic crystal lattice, affording arrays of independent and iso-oriented magnetic units. We found that the resonant tunnel transitions are much sharper, the tunneling efficiency changes significantly, and two-body QTM transitions disappear. These changes have been rationalized on the basis of a dipolar shuffling mechanism and of transverse dipolar fields, whose effect has been analyzed using a multispin model. Our findings directly prove the impact of intermolecular magnetic couplings on the SMM behaviour and disclose the magnetic response of truly-isolated giant spins in a diamagnetic crystalline environment.[4pt] [1] W. Wernsdorfer, at al, PRL 82, 3903 (1999); PRL 89, 197201 (2002); Nature 416, 406 (2002); IS Tupitsyn, PCE Stamp, NV Prokof'ev, PRB 69, 132406 (2004).

  19. Single-crystal-to-single-crystal transformation and solvochromic luminescence of a dinuclear gold(I)-(aza-[18]crown-6)dithiocarbamate compound.

    Science.gov (United States)

    Tzeng, Biing-Chiau; Chao, An

    2015-01-26

    The treatment of [AuCl(SMe2 )] with an equimolar amount of NaO5 NCS2 (O5 NCS2 =(aza-[18]crown-6)dithiocarbamate) in CH3 CN gave [Au2 (O5 NCS2 )2 ]⋅2 CH3 CN (2⋅2 CH3 CN), and its crystal structure displays a dinuclear gold(I)-azacrown ether ring and an intermolecular gold(I)⋅⋅⋅gold(I) contact of 2.8355(3) Å in crystal lattices. It is noted that two other single crystals of 2⋅tert-butylbenzene⋅H2 O and 2⋅0.5 m-xylene can be successfully obtained from a single-crystal-to-single-crystal (SCSC) transformation process by immersing single crystals of 2⋅2 CH3 CN in the respective solvents, and both also show intermolecular gold(I)⋅⋅⋅gold(I) contacts of 2.9420(5) and 2.890(2)-2.902(2) Å, respectively. Significantly, the emissions of all three 2⋅solvates are well correlated with their respective intermolecular gold(I)⋅⋅⋅gold(I) contacts, where such contacts increase with 2⋅2 CH3 CN (2.8355(3) Å)energies increase with 2⋅2 CH3 CN (602 nm)<2⋅0.5 m-xylene (583 nm)<2⋅tert-butylbenzene⋅H2 O (546 nm) as well. In this regard, we further examine the solvochromic luminescence for some other aromatics, and finally their emissions are within 546-602 nm. Obviously, the above results are mostly ascribed to the occurrence of intermolecular gold(I)⋅⋅⋅gold(I) contacts in 2⋅solvates, which are induced by the presence of various solvates in the solid state, as a key role to be responsible for their solvochromic luminescence. © 2015 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

  20. Centrifugal fragmentation of a dinuclear system in the process of its evolution to the compound nucleus

    International Nuclear Information System (INIS)

    Volkov, V.V.

    2005-01-01

    The physical content of centrifugal fragmentation is discussed. It is a specific nuclear process which is realized in the evolution of a dinuclear system into a compound nucleus at large angular momenta and large mass asymmetry of the system. The dinuclear system concept which describes the process of the compound nucleus formation in heavy ion reactions predicts the possibility of centrifugal fragmentation. Experimental data giving evidence of the realization of this nuclear process are given. A possible scheme of the centrifugal fragmentation model is discussed

  1. Centrifugal Fragmentation of a Dinuclear System in the Process of Its Evolution to the Compound Nucleus

    CERN Document Server

    Volkov, V V

    2005-01-01

    The physical content of centrifugal fragmentation is discussed. It is a specific nuclear process which is realized in the evolution of a dinuclear system into a compound nucleus at large angular momenta and large mass asymmetry of the system. The dinuclear system concept which describes the process of the compound nucleus formation in heavy ion reactions predicts the possibility of centrifugal fragmentation. Experimental data giving evidence of the realization of this nuclear process are given. A possible scheme of the centrifugal fragmentation model is discussed.

  2. Dynamic rotor mode in antiferromagnetic nanoparticles

    DEFF Research Database (Denmark)

    Lefmann, Kim; Jacobsen, H.; Garde, J.

    2015-01-01

    We present experimental, numerical, and theoretical evidence for an unusual mode of antiferromagnetic dynamics in nanoparticles. Elastic neutron scattering experiments on 8-nm particles of hematite display a loss of diffraction intensity with temperature, the intensity vanishing around 150 K...

  3. Antiferromagnetic resonance excited by oscillating electric currents

    Science.gov (United States)

    Sluka, Volker

    2017-12-01

    In antiferromagnetic materials the order parameter exhibits resonant modes at frequencies that can be in the terahertz range, making them interesting components for spintronic devices. Here, it is shown that antiferromagnetic resonance can be excited using the inverse spin-Hall effect in a system consisting of an antiferromagnetic insulator coupled to a normal-metal waveguide. The time-dependent interplay between spin torque, ac spin accumulation, and magnetic degrees of freedom is studied. It is found that the dynamics of the antiferromagnet affects the frequency-dependent conductivity of the normal metal. Further, a comparison is made between spin-current-induced and Oersted-field-induced excitation under the condition of constant power injection.

  4. Magnon Spin Nernst Effect in Antiferromagnets

    Science.gov (United States)

    Zyuzin, Vladimir A.; Kovalev, Alexey A.

    2016-11-01

    We predict that a temperature gradient can induce a magnon-mediated spin Hall response in an antiferromagnet with nontrivial magnon Berry curvature. We develop a linear response theory which gives a general condition for a Hall current to be well defined, even when the thermal Hall response is forbidden by symmetry. We apply our theory to a honeycomb lattice antiferromagnet and discuss a role of magnon edge states in a finite geometry.

  5. Magnon Spin Nernst Effect in Antiferromagnets.

    Science.gov (United States)

    Zyuzin, Vladimir A; Kovalev, Alexey A

    2016-11-18

    We predict that a temperature gradient can induce a magnon-mediated spin Hall response in an antiferromagnet with nontrivial magnon Berry curvature. We develop a linear response theory which gives a general condition for a Hall current to be well defined, even when the thermal Hall response is forbidden by symmetry. We apply our theory to a honeycomb lattice antiferromagnet and discuss a role of magnon edge states in a finite geometry.

  6. Intermolecular interactions in the condensed phase

    DEFF Research Database (Denmark)

    Christensen, Anders S.; Kromann, Jimmy Charnley; Jensen, Jan Halborg

    2017-01-01

    To facilitate further development of approximate quantum mechanical methods for condensed phase applications, we present a new benchmark dataset of intermolecular interaction energies in the solution phase for a set of 15 dimers, each containing one charged monomer. The reference interaction energy...... and solution phases. As most approximate QM methods are parametrized and evaluated using data measured or calculated in the gas phase, the dataset represents an important first step toward calibrating QM based methods for application in the condensed phase where polarization and exchange repulsion need...

  7. Bonding coordination requirements induce antiferromagnetic coupling between m-phenylene bridged o-iminosemiquinonato diradicals.

    Science.gov (United States)

    Dei, Andrea; Gatteschi, Dante; Sangregorio, Claudio; Sorace, Lorenzo; Vaz, Maria G F

    2003-03-10

    Triply bridged bis-iminodioxolene dinuclear metal complexes of general formula M(2)(diox-diox)(3), with M = Co, Fe, have been synthesized using the bis-bidentate ligand N,N'-bis(3,5-di-tert-butyl-2-hydroxyphenyl)-1,3-phenylenediamine. These complexes were characterized by means of X-ray, HF-EPR, and magnetic measurements. X-ray structures clearly show that both complexes can be described as containing three bis-iminosemiquinonato ligands acting in a bis-bidentate manner toward tripositive metal ions. The magnetic data show that both of these complexes have singlet ground states. The observed experimental behavior indicates the existence of intraligand antiferromagnetic interactions between the three pairs of m-phenylene units linked iminosemiquinonato radicals (J = 21 cm(-)(1) for the cobalt complex and J = 11 cm(-)(1) for the iron one). It is here suggested that the conditions for the ferromagnetic coupling that is expected to characterize the free diradical ligand are no longer satisfied because of the severe torsional distortion induced by the metal coordination.

  8. Dinuclear ruthenium sawhorse-type complexes containing carboxylato bridges and ferrocenyl substituents: Synthesis and electrochemistry

    Czech Academy of Sciences Publication Activity Database

    Auzias, M.; Süss-Fink, G.; Štěpnička, P.; Ludvík, Jiří

    2007-01-01

    Roč. 360, č. 6 (2007), s. 2023-2028 ISSN 0020-1693 Institutional research plan: CEZ:AV0Z40400503 Keywords : carboxylato bridges * dinuclear complexes * ruthenium * electrochemistry Subject RIV: CG - Electrochemistry Impact factor: 1.713, year: 2007

  9. Enhanced reactivity of dinuclear Copper(I) acetylides in dipolar cycloadditions

    DEFF Research Database (Denmark)

    Ahlquist, Mårten Sten Gösta; Fokin, V.V.

    2007-01-01

    Dinuclear alkynyl copper(I) complexes exhibit superior reactivity toward organic azides compared to their monomeric analogues. DFT studies indicate that the second copper center facilitates the formation of the cupracycle in the rate-determining step and stabilizes the metallacycle intermediate i...

  10. Synthesis and crystal structures of dinuclear trichloro(tetramethylcyclopentadienyl) titanium complexes

    Czech Academy of Sciences Publication Activity Database

    Lukešová, Lenka; Gyepes, R.; Varga, V.; Pinkas, Jiří; Horáček, Michal; Kubišta, Jiří; Mach, Karel

    2006-01-01

    Roč. 71, č. 2 (2006), s. 164-178 ISSN 0010-0765 R&D Projects: GA AV ČR KJB400400602 Institutional research plan: CEZ:AV0Z40400503 Keywords : titanium * dinuclear complexes * half-sandwich titanocene * silicon bridge Subject RIV: CF - Physical ; Theoretical Chemistry Impact factor: 0.881, year: 2006

  11. Interpretation of the mechanism of spontaneous fission of heavy nuclei in the framework of dinuclear system conception

    International Nuclear Information System (INIS)

    Volkov, V.V.; Cherepanov, E.A.; Kalandarov, Sh.A.

    2016-01-01

    A new approach to the interpretation of the process of spontaneous fission of heavy nuclei is suggested. It is based on nuclear physics data which are obtained in heavy ion collisions. The process of spontaneous fission consists of three sequential stages: clusterization of the valent nucleons of a heavy nucleus into a light nucleus-cluster, which leads to the formation of a dinuclear system; evolution of the dinuclear system which proceeds by nucleon transfer from the heavy to light nucleus; and decay of the dinuclear system from the equilibrium configuration into two fragments. [ru

  12. Homoleptic mono- and dinuclear cationic alkoxydiphosphazane derivatives of rhodium

    International Nuclear Information System (INIS)

    Edwards, K.J.; Haines, R.J.; Meintjies, E.; Sigwarth, B.

    1990-01-01

    Treatment of the solvento species [Rh(C 8 H 12 )(solvent) 2 ][SbF 6 ] (solvent = methanol, ethanol, or tetrahydrofuran) with a twice-molar amount of the diphosphazane ligands (RO) 2 PN(R') P(OR) 2 (R' = Me or Et; R = Me, Et, or Pr i ) in the appropriate solvent leads to the ready formation of monocationic [Rh{(RO) 2 PN(R')P(OR) 2 } 2 ] + and/or dicationic [Rh 2 {μ-(RO) 2 PN(R')P(OR) 2 } 2 {(RO) 2 PN(R')P(OR) 2 } 2 ] 2+ hexafluoroantimonate salts, with the tendency to afford dinuclear derivatives decreasing along the series Me>Et>Pr i . Carbon monoxide readily forms addition products with these ionic species, giving rise to five-coordinate derivatives of the type [Rh(CO){(RO) 2 PN(R')P (OR) 2 } 2 ][SbF 6 ] in the case of the mononuclear derivatives, and inserting across the two rhodium atoms to afford [Rh 2 (μ-CO){μ-(MeO) 2 PN(Et)P(OMe) 2 } 2 {(MeO) 2 PN(Et)P(OMe) 2 } 2 ][SbF 6 ] 2 in the case of [Rh 2 {μ-(MeO) 2 PN (Et)P(OMe) 2 } 2 {(MeO) 2 PN(Et)P(OMe) 2 } 2 ][SbF 6 ] 2 . These mono- and dicationic derivatives also react readily with iodine affording [RhI 2 {(RO) 2 PN(R')P(OR) 2 } 2 ][SbF 6 ] and [Rh 2 (μ-I){μ-(MeO) 2 PN(Et)P(OMe) 2 } 2 {(MeO) 2 PN(Et)P(OMe) 2 } 2 ][SbF 6 ] n (n = 2 or 3) respectively. The coordination behaviour of the diphosphorus ligands (MeO) 2 PCH 2 P(OMe) 2 and Me 2 PCH 2 PMe 2 towards [Rh(C 8 H 12 )(solvent) 2 ][SbF 6 ] has also been investigated. 1 fig., 1 tab., 19 refs

  13. A 3D network of helicates fully assembled by pi-stacking interactions.

    Science.gov (United States)

    Vázquez, Miguel; Taglietti, Angelo; Gatteschi, Dante; Sorace, Lorenzo; Sangregorio, Claudio; González, Ana M; Maneiro, Marcelino; Pedrido, Rosa M; Bermejo, Manuel R

    2003-08-07

    The neutral dinuclear dihelicate [Cu2(L)2] x 2CH3CN (1) forms a unique 3D network in the solid state due to pi-stacking interactions, which are responsible for intermolecular antiferromagnetic coupling between Cu(II) ions.

  14. Theoretical modeling of diluted antiferromagnetic systems

    International Nuclear Information System (INIS)

    Pozo, J; Elgueta, R; Acevedo, R

    2000-01-01

    Some magnetic properties of a Diluted Antiferromagnetic System (DAFS) are studied. The model of the two sub-networks for antiferromagnetism is used and a Heisenberg Hamiltonian type is proposed, where the square operators are expressed in terms of boson operators with the approach of spin waves. The behavior of the diluted system's fundamental state depends basically on the competition effect between the anisotropy field and the Weiss molecular field. The approach used allows the diluted system to be worked for strong anisotropies as well as when these are very weak

  15. Robust spin transfer torque in antiferromagnetic tunnel junctions

    KAUST Repository

    Saidaoui, Hamed Ben Mohamed; Waintal, Xavier; Manchon, Aurelien

    2017-01-01

    We theoretically study the current-induced spin torque in antiferromagnetic tunnel junctions, composed of two semi-infinite antiferromagnetic layers separated by a tunnel barrier, in both clean and disordered regimes. We find that the torque

  16. Hole pairing induced by antiferromagnetic spin fluctuations

    International Nuclear Information System (INIS)

    Su, Z.B.; Yu Lu; Dong, J.M.; Tosatti, E.

    1987-08-01

    The effective interaction induced by antiferromagnetic spin fluctuations is considered in the random phase approximation in the context of the recently discovered high T c oxide superconductors. This effective attraction favours a triplet pairing of holes. The implications of such pairing mechanism are discussed in connection with the current experimental observations. (author). 30 refs, 2 figs

  17. Antiferromagnetism in chromium alloy single crystals

    DEFF Research Database (Denmark)

    Bjerrum Møller, Hans; Trego, A.L.; Mackintosh, A.R.

    1965-01-01

    The antiferromagnetism of single crystals of dilute alloys of V, Mn and Re in Cr has been studied at 95°K and 300°K by neutron diffraction. The addition of V causes the diffraction peaks to decrease in intensity and move away from (100), while Mn and Re cause them to increase and approach (100) s...

  18. The electronic structure of antiferromagnetic chromium

    DEFF Research Database (Denmark)

    Skriver, Hans Lomholt

    1981-01-01

    The author has used the local spin density formalism to perform self-consistent calculations of the electronic structure of chromium in the non-magnetic and commensurate antiferromagnetic phases, as a function of the lattice parameter. A change of a few per cent in the atomic radius brings...

  19. Metallic and antiferromagnetic fixed points from gravity

    Science.gov (United States)

    Paul, Chandrima

    2018-06-01

    We consider SU(2) × U(1) gauge theory coupled to matter field in adjoints and study RG group flow. We constructed Callan-Symanzik equation and subsequent β functions and study the fixed points. We find there are two fixed points, showing metallic and antiferromagnetic behavior. We have shown that metallic phase develops an instability if certain parametric conditions are satisfied.

  20. Shape-induced anisotropy in antiferromagnetic nanoparticles

    International Nuclear Information System (INIS)

    Gomonay, O.; Kondovych, S.; Loktev, V.

    2014-01-01

    High fraction of the surface atoms considerably enhances the influence of size and shape on the magnetic and electronic properties of nanoparticles. Shape effects in ferromagnetic nanoparticles are well understood and allow us to set and control the parameters of a sample that affect its magnetic anisotropy during production. In the present paper we study the shape effects in the other widely used magnetic materials – antiferromagnets, – which possess vanishingly small or zero macroscopic magnetization. We take into account the difference between the surface and bulk magnetic anisotropy of a nanoparticle and show that the effective magnetic anisotropy depends on the particle shape and crystallographic orientation of its faces. The corresponding shape-induced contribution to the magnetic anisotropy energy is proportional to the particle volume, depends on magnetostriction, and can cause formation of equilibrium domain structure. Crystallographic orientation of the nanoparticle surface determines the type of domain structure. The proposed model allows us to predict the magnetic properties of antiferromagnetic nanoparticles depending on their shape and treatment. - Highlights: • We demonstrate that the shape effects in antiferromagnetic nanoparticles stem from the difference of surface and bulk magnetic properties combined with strong magnetoelastic coupling. • We predict shape-induced anisotropy in antiferromagnetic particles with large aspect ratio. • We predict different types of domain structures depending on the orientation of the particle faces

  1. Thermoinduced magnetization in nanoparticles of antiferromagnetic materials

    DEFF Research Database (Denmark)

    Mørup, Steen; Frandsen, Cathrine

    2004-01-01

    We show that there is a thermoinduced contribution to the magnetic moment of nanoparticles of antiferromagnetic materials. It arises from thermal excitations of the uniform spin-precession mode, and it has the unusual property that its magnitude increases with increasing temperature. This has...

  2. Mono- and dinuclear bioxazoline-palladium complexes for the stereocontrolled synthesis of CO/styrene polyketones.

    Science.gov (United States)

    Scarel, Alessandro; Durand, Jérôme; Franchi, Davide; Zangrando, Ennio; Mestroni, Giovanni; Carfagna, Carla; Mosca, Luca; Seraglia, Roberta; Consiglio, Giambattista; Milani, Barbara

    2005-10-07

    The coordination chemistry of the chiral bioxazoline ligand (4S,4'S)-2,2'-bis(4-isopropyl-4,5-dihydrooxazole) to Pd(II) provides evidence that the ligand bonding can occur either through chelation of one Pd(II) ion leading to a mononuclear species with the expected cis geometry, or by double bridging of two Pd(II) ions giving a dinuclear complex with trans geometry. The species in solution are identified by 1H NMR spectroscopy. Both the mononuclear and the dinuclear complexes promote the CO/styrene copolymerization, yielding the corresponding polyketone with a fully or a predominantly isotactic microstructure, depending on the reaction medium. The nature of the anion present in the palladium precatalysts affects the polyketone stereochemistry. MALDI-TOF analysis of the copolymers synthesized reveals the presence of p-hydroxyphenolic end-groups, thus confirming and explaining the role of 1,4-hydroquinone as a molecular weight regulator.

  3. Syntheses and a Solid State Structure of a Dinuclear Molybdenum(V Complex with Pyridine

    Directory of Open Access Journals (Sweden)

    Jon Zubieta

    2010-01-01

    Full Text Available A mononuclear complex [MoOCl4(H2O]− readily forms a metal−metal bonded {Mo2O4}2+ core. A high content of pyridine in the reaction mixture prevents further aggregation of dinuclear cores into larger clusters and a neutral, dinuclear complex with the [Mo2O4Cl2(Py4] composition is isolated as a product. Solid state structures of two compounds containing this complex, [Mo2O4Cl2(Py4]·2.25Py (1 and [Mo2O4Cl2(Py4]·1.5PyHCl (2, were investigated by X-ray crystallography.

  4. Experimental evidence for the involvement of dinuclear alkynylcopper(I) complexes in alkyne-azide chemistry.

    Science.gov (United States)

    Buckley, Benjamin R; Dann, Sandra E; Heaney, Harry

    2010-06-01

    Dinuclear alkynylcopper(I) ladderane complexes are prepared by a robust and simple protocol involving the reduction of Cu(2)(OH)(3)OAc or Cu(OAc)(2) by easily oxidised alcohols in the presence of terminal alkynes; they function as efficient catalysts in copper-catalysed alkyne-azide cycloaddition reactions as predicted by the Ahlquist-Fokin calculations. The same copper(I) catalysts are formed during reactions by using the Sharpless-Fokin protocol. The experimental results also provide evidence that sodium ascorbate functions as a base to deprotonate terminal alkynes and additionally give a convincing alternative explanation for the fact that the Cu(I)-catalysed reactions of certain 1,3-diazides with phenylacetylene give bis(triazoles) as the major products. The same dinuclear alkynylcopper(I) complexes also function as catalysts in cycloaddition reactions of azides with 1-iodoalkynes.

  5. Mechanism of Intermolecular Electron Transfer in Bionanostructures

    Science.gov (United States)

    Gruodis, A.; Galikova, N.; Šarka, K.; Saulė, R.; Batiuškaitė, D.; Saulis, G.

    Hepatocellular carcinoma (HCC) is one of the most common malignant tumors worldwide. Most patients are inoperable and hepatoma cells are resistant to conventional chemotherapies. Thus, the development of novel therapies for HCC treatment is of paramount importance. Amongst different alimentary factors, vitamin C and vitamin K3 In the present work, it has been shown that the treatment of mouse hepatoma MH-22A cells by vitamin C and vitamin K3 at the ratio of 100:1 greatly enhanced their cytotoxicity. When cells were subjected to vitamin C at 200 μM or to vitamin K3 at 2 μM separately, their viability reduced by only about 10%. However, when vitamins C and K3 were combined at the same concentrations, they killed more than 90% of cells. To elucidate the mechanism of the synergistic cytotoxicity of the C&K3 mixture, theoretical quantum-chemical analysis of the dynamics of intermolecular electron transfer (IET) processes within the complexes containing C (five forms) and K3 (one form) has been carried out. Optimization of the ground state complex geometry has been provided by means of GAUSSIAN03 package. Simulation of the IET has been carried out using NUVOLA package, in the framework of molecular orbitals (MO). The rate of IET has been calculated using Fermi Golden rule. The results of simulations allow us to create the preliminary model of the reaction pathway.

  6. Intermolecular interaction studies of glyphosate with water

    Science.gov (United States)

    Manon, Priti; Juglan, K. C.; Kaur, Kirandeep; Sethi, Nidhi; Kaur, J. P.

    2017-07-01

    The density (ρ), viscosity (η) and ultrasonic velocity (U) of glyphosate with water have been measured on different ultrasonic frequency ranges from 1MHz, 2MHz, 3MHz & 5MHz by varying concentrations (0.05%, 0.10%, 0.15%, 0.20%, 0.25%, 0.30%, 0.35%, & 0.40%) at 30°C. The specific gravity bottle, Ostwald's viscometer and quartz crystal interferometer were used to determine density (ρ), viscosity (η) and ultrasonic velocity (U). These three factors contribute in evaluating the other parameters as acoustic impedance (Z), adiabatic compressibility (β), relaxation time (τ), intermolecular free length (Lf), free volume (Vf), ultrasonic attenuation (α/f2), Rao's constant (R), Wada's constant (W) and relative strength (R). Solute-solvent interaction is confirmed by ultrasonic velocity and viscosity values, which increases with increase in concentration indicates stronger association between solute and solvent molecules. With rise in ultrasonic frequency the interaction between the solute and solvent particles decreases. The linear variations in Rao's constant and Wada's constant suggest the absence of complex formation.

  7. mu(2)-Oxido bridged dinuclear vanadium(V) complex: synthesis and characterization

    Czech Academy of Sciences Publication Activity Database

    Ghorbani, M.; Khalaji, A.D.; Feizi, N.; Akbari, A.; Eigner, Václav; Dušek, Michal

    2017-01-01

    Roč. 1130, Feb (2017), s. 442-446 ISSN 0022-2860 R&D Projects: GA ČR(CZ) GA15-12653S; GA MŠk LO1603 EU Projects: European Commission(XE) CZ.2.16/3.1.00/24510 Institutional support: RVO:68378271 Keywords : vanadium(V) complex * Schiff base * dinuclear * octahedral Subject RIV: CB - Analytical Chemistry, Separation OBOR OECD: Analytical chemistry Impact factor: 1.753, year: 2016

  8. Copolymerisation of Propylene Oxide and Carbon Dioxide by Dinuclear Cobalt Porphyrins

    KAUST Repository

    Anderson, Carly E.

    2013-09-18

    Two dinuclear cobalt porphyrins comprising different structural tethering motifs at the porphyrin periphery were synthesised, along with a representative mononuclear cobalt porphyrin, and their catalytic activities tested towards carbon dioxide-propylene oxide copolymerisation in the presence of bis(triphenylphosphoranyl)ammonium chloride cocatalyst. The catalytic activities of the mononuclear and the bis-para-tethered dinuclear cobalt porphyrin with selective formation of poly(propylene carbonate) are largely comparable, showing no benefit of dinuclearity in contrast to the case of cobalt salen complexes and suggesting that polymer growth proceeds exclusively from one metal centre. The alternative bis-ortho-tethered porphyrin demonstrated considerably reduced activity, with dominant formation of cyclic propylene carbonate, as a result of hindered substrate approach at the metal centre. Time-resolved UV/Vis spectroscopic studies suggested a general intolerance of the cobalt(III) porphyrin catalysts towards the copolymerisation conditions in the absence of carbon dioxide pressure, leading to catalytically inactive cobalt(II) species. In the presence of carbon dioxide, the bis-ortho-tethered catalyst showed the fastest deactivation, which is related to an unfavourable steric arrangement of the linker fragment, as was also confirmed by NMR spectroscopic measurements. © 2013 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

  9. Copolymerisation of Propylene Oxide and Carbon Dioxide by Dinuclear Cobalt Porphyrins

    KAUST Repository

    Anderson, Carly E.; Vagin, Sergei I.; Hammann, Markus; Zimmermann, Leander; Rieger, Bernhard

    2013-01-01

    Two dinuclear cobalt porphyrins comprising different structural tethering motifs at the porphyrin periphery were synthesised, along with a representative mononuclear cobalt porphyrin, and their catalytic activities tested towards carbon dioxide-propylene oxide copolymerisation in the presence of bis(triphenylphosphoranyl)ammonium chloride cocatalyst. The catalytic activities of the mononuclear and the bis-para-tethered dinuclear cobalt porphyrin with selective formation of poly(propylene carbonate) are largely comparable, showing no benefit of dinuclearity in contrast to the case of cobalt salen complexes and suggesting that polymer growth proceeds exclusively from one metal centre. The alternative bis-ortho-tethered porphyrin demonstrated considerably reduced activity, with dominant formation of cyclic propylene carbonate, as a result of hindered substrate approach at the metal centre. Time-resolved UV/Vis spectroscopic studies suggested a general intolerance of the cobalt(III) porphyrin catalysts towards the copolymerisation conditions in the absence of carbon dioxide pressure, leading to catalytically inactive cobalt(II) species. In the presence of carbon dioxide, the bis-ortho-tethered catalyst showed the fastest deactivation, which is related to an unfavourable steric arrangement of the linker fragment, as was also confirmed by NMR spectroscopic measurements. © 2013 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

  10. Measuring Intermolecular Binding Energies by Laser Spectroscopy.

    Science.gov (United States)

    Knochenmuss, Richard; Maity, Surajit; Féraud, Géraldine; Leutwyler, Samuel

    2017-02-22

    The ground-state dissociation energy, D0(S0), of isolated intermolecular complexes in the gas phase is a fundamental measure of the interaction strength between the molecules. We have developed a three-laser, triply resonant pump-dump-probe technique to measure dissociation energies of jet-cooled M•S complexes, where M is an aromatic chromophore and S is a closed-shell 'solvent' molecule. Stimulated emission pumping (SEP) via the S0→S1 electronic transition is used to precisely 'warm' the complex by populating high vibrational levels v" of the S0 state. If the deposited energy E(v") is less than D0(S0), the complex remains intact, and is then mass- and isomer-selectively detected by resonant two-photon ionization (R2PI) with a third (probe) laser. If the pumped level is above D0(S0), the hot complex dissociates and the probe signal disappears. Combining the fluorescence or SEP spectrum of the cold complex with the SEP breakoff of the hot complex brackets D0(S0). The UV chromophores 1-naphthol and carbazole were employed; these bind either dispersively via the aromatic rings, or form a hydrogen bond via the -OH or -NH group. Dissociation energies have been measured for dispersively bound complexes with noble gases (Ne, Kr, Ar, Xe), diatomics (N2, CO), alkanes (methane to n-butane), cycloalkanes (cyclopropane to cycloheptane), and unsaturated compounds (ethene, benzene). Hydrogen-bond dissociation energies have been measured for H2O, D2O, methanol, ethanol, ethers (oxirane, oxetane), NH3 and ND3.

  11. All rights reserved Intermolecular Model Potentials and Virial ...

    African Journals Online (AJOL)

    ADOWIE PERE

    Intermolecular Model Potentials and Virial Coefficients from Acoustic Data. 1* ... method of cluster expansion. Its merit is that, ... their determination is by the analyses of isothermal p- ρ-y data ... Carlo simulation method to calculate volumetric.

  12. He-, Ne-, and Ar-phosgene intermolecular potential energy surfaces

    DEFF Research Database (Denmark)

    Munteanu, Cristian R.; Henriksen, Christian; Felker, Peter M.

    2013-01-01

    Using the CCSD(T) model, we evaluated the intermolecular potential energy surfaces of the He-, Ne-, and Ar-phosgene complexes. We considered a representative number of intermolecular geometries for which we calculated the corresponding interaction energies with the augmented (He complex) and doub...... of the complexes, providing valuable results for future experimental investigations. Comparing our results to those previously available for other phosgene complexes, we suggest that the results for Cl2-phosgene should be revised....

  13. Theory of antiferromagnetic pairing in cuprate superconductors

    International Nuclear Information System (INIS)

    Plakida, N.M.

    2006-01-01

    A review of the antiferromagnetic exchange and spin-fluctuation pairing theory in the cuprate superconductors is given. We briefly discuss a phenomenological approach and a theory in the limit of weak Coulomb correlations. A microscopic theory in the strong correlation limit is presented in more detail. In particular, results of our recently developed theory for the effective p-d Hubbard model and the reduced t-J model are given. We have proved that retardation effects for the antiferromagnetic exchange interaction are unimportant that results in pairing of all charge carriers in the conduction band and high Tc proportional to the Fermi energy. The spin-fluctuation interaction caused by kinematic interaction gives an additional contribution to the d-wave pairing. Dependence of Tc on the hole concentration and the lattice constant (or pressure) and an oxygen isotope shift are discussed

  14. Magnetic behaviour of interacting antiferromagnetic nanoparticles

    International Nuclear Information System (INIS)

    Markovich, V; Jung, G; Gorodetsky, G; Puzniak, R; Wisniewski, A; Skourski, Y; Mogilyanski, D

    2012-01-01

    Magnetic properties of interacting La 0.2 Ca 0.8 MnO 3 nanoparticles have been investigated. The field-induced transition from antiferromagnetic (AFM) to ferromagnetic (FM) state in the La 0.2 Ca 0.8 MnO 3 bulk has been observed at exceptionally high magnetic fields. For large particles, the field-induced transition widens while magnetization progressively decreases. In small particles the transition is almost fully suppressed. The thermoremanence and isothermoremanence curves constitute fingerprints of irreversible magnetization originating from nanoparticle shells. We have ascribed the magnetic behaviour of nanoparticles to a core-shell scenario with two main magnetic contributions; one attributed to the formation of a collective state formed by FM clusters in frustrated coordination at the surfaces of interacting AFM nanoparticles and the other associated with inner core behaviour as a two-dimensional diluted antiferromagnet. (paper)

  15. Weyl magnons in breathing pyrochlore antiferromagnets

    Science.gov (United States)

    Li, Fei-Ye; Li, Yao-Dong; Kim, Yong Baek; Balents, Leon; Yu, Yue; Chen, Gang

    2016-01-01

    Frustrated quantum magnets not only provide exotic ground states and unusual magnetic structures, but also support unconventional excitations in many cases. Using a physically relevant spin model for a breathing pyrochlore lattice, we discuss the presence of topological linear band crossings of magnons in antiferromagnets. These are the analogues of Weyl fermions in electronic systems, which we dub Weyl magnons. The bulk Weyl magnon implies the presence of chiral magnon surface states forming arcs at finite energy. We argue that such antiferromagnets present a unique example, in which Weyl points can be manipulated in situ in the laboratory by applied fields. We discuss their appearance specifically in the breathing pyrochlore lattice, and give some general discussion of conditions to find Weyl magnons, and how they may be probed experimentally. Our work may inspire a re-examination of the magnetic excitations in many magnetically ordered systems. PMID:27650053

  16. Antiferromagnetic transition in graphene functionalized with nitroaniline

    Science.gov (United States)

    Komlev, Anton A.; Makarova, Tatiana L.; Lahderanta, Erkki; Semenikhin, Petr Valeryevich; Veinger, Anatoly I.; Kochman, Igor V.; Magnani, Giacomo; Bertoni, Giovanni; Pontiroli, Daniele; Ricco, Mauro

    2017-07-01

    Magnetic properties of graphene nanostructures functionalized with aromatic radicals were investigated by electron spin resonance (ESR) and superconducting quantum interference device (SQUID) techniques. Three types of functionalized graphene samples were investigated (functionalization was performed by 4-bromoaniline, 4-nitroaniline, or 4-chloroaniline). According to SQUID measurements, in case of functionalization by nitroaniline, sharp change in temperature dependence of magnetic susceptibility was observed near 120 K. Such behavior was explained as antiferromagnetic ordering. The same but more extended effect was observed in ESR measurements below 160 K. In the ESR measurements, only one resonance line with g-factor equal to 2.003 was observed. Based on the temperature dependencies of spin concentration and resonance position and intensity, the effect was explained as antiferromagnetic ordering along the extended defects on the basal planes of the graphene.

  17. Heat-driven spin torques in antiferromagnets

    Science.gov (United States)

    Białek, Marcin; Bréchet, Sylvain; Ansermet, Jean-Philippe

    2018-04-01

    Heat-driven magnetization damping, which is a linear function of a temperature gradient, is predicted in antiferromagnets by considering the sublattice dynamics subjected to a heat-driven spin torque. This points to the possibility of achieving spin torque oscillator behavior. The model is based on the magnetic Seebeck effect acting on sublattices which are exchange coupled. The heat-driven spin torque is estimated and the feasibility of detecting this effect is discussed.

  18. Spin Transport in Ferromagnetic and Antiferromagnetic Textures

    KAUST Repository

    Akosa, Collins A.

    2016-12-07

    In this dissertation, we provide an accurate description of spin transport in magnetic textures and in particular, we investigate in detail, the nature of spin torque and magnetic damping in such systems. Indeed, as will be further discussed in this thesis, the current-driven velocity of magnetic textures is related to the ratio between the so-called non-adiabatic torque and magnetic damping. Uncovering the physics underlying these phenomena can lead to the optimal design of magnetic systems with improved efficiency. We identified three interesting classes of systems which have attracted enormous research interest (i) Magnetic textures in systems with broken inversion symmetry: We investigate the nature of magnetic damping in non-centrosymmetric ferromagnets. Based on phenomenological and microscopic derivations, we show that the magnetic damping becomes chiral, i.e. depends on the chirality of the magnetic texture. (ii) Ferromagnetic domain walls, skyrmions and vortices: We address the physics of spin transport in sharp disordered magnetic domain walls and vortex cores. We demonstrate that upon spin-independent scattering, the non-adiabatic torque can be significantly enhanced. Such an enhancement is large for vortex cores compared to transverse domain walls. We also show that the topological spin currents owing in these structures dramatically enhances the non-adiabaticity, an effect unique to non-trivial topological textures (iii) Antiferromagnetic skyrmions: We extend this study to antiferromagnetic skyrmions and show that such an enhanced topological torque also exist in these systems. Even more interestingly, while such a non-adiabatic torque inuences the undesirable transverse velocity of ferromagnetic skyrmions, in antiferromagnetic skyrmions, the topological non-adiabatic torque directly determines the longitudinal velocity. As a consequence, scaling down the antiferromagnetic skyrmion results in a much more efficient spin torque.

  19. Entanglement in a Dimerized Antiferromagnetic Heisenberg Chain

    OpenAIRE

    Hao, Xiang; Zhu, Shiqun

    2008-01-01

    The entanglement properties in an antiferromagnetic dimerized Heisenberg spin-1/2 chain are investigated. The entanglement gap, which is the difference between the ground-state energy and the minimal energy that any separable state can attain, is calculated to detect the entanglement. It is found that the entanglement gap can be increased by varying the alternation parameter. Through thermal energy, the witness of the entanglement can determine a characteristic temperature below that an entan...

  20. Enhanced antiferromagnetic coupling in dual-synthetic antiferromagnet with Co2FeAl electrodes

    International Nuclear Information System (INIS)

    Zhang, D.L.; Xu, X.G.; Wu, Y.; Li, X.Q.; Miao, J.; Jiang, Y.

    2012-01-01

    We study dual-synthetic antiferromagnets (DSyAFs) using Co 2 FeAl (CFA) Heusler electrodes with a stack structure of Ta/CFA/Ru/CFA/Ru/CFA/Ta. When the thicknesses of the two Ru layers are 0.45 nm, 0.65 nm or 0.45 nm, 1.00 nm, the CFA-based DSyAF has a strong antiferromagnetic coupling between adjacent CFA layers at room temperature with a saturation magnetic field of ∼11,000 Oe, a saturation magnetization of ∼710 emu/cm 3 and a coercivity of ∼2.0 Oe. Moreover, the DSyAF has a good thermal stability up to 400 °C, at which CFA films show B2-ordered structure. Therefore, the CFA-based DSyAFs are favorable for applications in future spintronic devices. - Graphical abstract: Display Omitted Highlights: ► Co 2 FeAl can be applied in room temperature dual-synthetic antiferromagnets. ► Co 2 FeAl dual-synthetic antiferromagnets have a good thermal stability up to 400 °C. ► The Co 2 FeAl has B2-ordered structure in annealed dual-synthetic antiferromagnets.

  1. Noncollinear antiferromagnetic Mn3Sn films

    Science.gov (United States)

    Markou, A.; Taylor, J. M.; Kalache, A.; Werner, P.; Parkin, S. S. P.; Felser, C.

    2018-05-01

    Noncollinear hexagonal antiferromagnets with almost zero net magnetization were recently shown to demonstrate giant anomalous Hall effect. Here, we present the structural and magnetic properties of noncollinear antiferromagnetic Mn3Sn thin films heteroepitaxially grown on Y:ZrO2 (111) substrates with a Ru underlayer. The Mn3Sn films were crystallized in the hexagonal D 019 structure with c -axis preferred (0001) crystal orientation. The Mn3Sn films are discontinuous, forming large islands of approximately 400 nm in width, but are chemical homogeneous and characterized by near perfect heteroepitaxy. Furthermore, the thin films show weak ferromagnetism with an in-plane uncompensated magnetization of M =34 kA/m and coercivity of μ0Hc=4.0 mT at room temperature. Additionally, the exchange bias effect was studied in Mn3Sn /Py bilayers. Exchange bias fields up to μ0HEB=12.6 mT can be achieved at 5 K. These results show Mn3Sn films to be an attractive material for applications in antiferromagnetic spintronics.

  2. Model calculation of thermal conductivity in antiferromagnets

    Energy Technology Data Exchange (ETDEWEB)

    Mikhail, I.F.I., E-mail: ifi_mikhail@hotmail.com; Ismail, I.M.M.; Ameen, M.

    2015-11-01

    A theoretical study is given of thermal conductivity in antiferromagnetic materials. The study has the advantage that the three-phonon interactions as well as the magnon phonon interactions have been represented by model operators that preserve the important properties of the exact collision operators. A new expression for thermal conductivity has been derived that involves the same terms obtained in our previous work in addition to two new terms. These two terms represent the conservation and quasi-conservation of wavevector that occur in the three-phonon Normal and Umklapp processes respectively. They gave appreciable contributions to the thermal conductivity and have led to an excellent quantitative agreement with the experimental measurements of the antiferromagnet FeCl{sub 2}. - Highlights: • The Boltzmann equations of phonons and magnons in antiferromagnets have been studied. • Model operators have been used to represent the magnon–phonon and three-phonon interactions. • The models possess the same important properties as the exact operators. • A new expression for the thermal conductivity has been derived. • The results showed a good quantitative agreement with the experimental data of FeCl{sub 2}.

  3. Robust spin transfer torque in antiferromagnetic tunnel junctions

    KAUST Repository

    Saidaoui, Hamed Ben Mohamed

    2017-04-18

    We theoretically study the current-induced spin torque in antiferromagnetic tunnel junctions, composed of two semi-infinite antiferromagnetic layers separated by a tunnel barrier, in both clean and disordered regimes. We find that the torque enabling electrical manipulation of the Néel antiferromagnetic order parameter is out of plane, ∼n×p, while the torque competing with the antiferromagnetic exchange is in plane, ∼n×(p×n). Here, p and n are the Néel order parameter direction of the reference and free layers, respectively. Their bias dependence shows behavior similar to that in ferromagnetic tunnel junctions, the in-plane torque being mostly linear in bias, while the out-of-plane torque is quadratic. Most importantly, we find that the spin transfer torque in antiferromagnetic tunnel junctions is much more robust against disorder than that in antiferromagnetic metallic spin valves due to the tunneling nature of spin transport.

  4. Quantifying intermolecular interactions of ionic liquids using cohesive energy densities

    Science.gov (United States)

    2017-01-01

    For ionic liquids (ILs), both the large number of possible cation + anion combinations and their ionic nature provide a unique challenge for understanding intermolecular interactions. Cohesive energy density, ced, is used to quantify the strength of intermolecular interactions for molecular liquids, and is determined using the enthalpy of vaporization. A critical analysis of the experimental challenges and data to obtain ced for ILs is provided. For ILs there are two methods to judge the strength of intermolecular interactions, due to the presence of multiple constituents in the vapour phase of ILs. Firstly, cedIP, where the ionic vapour constituent is neutral ion pairs, the major constituent of the IL vapour. Secondly, cedC+A, where the ionic vapour constituents are isolated ions. A cedIP dataset is presented for 64 ILs. For the first time an experimental cedC+A, a measure of the strength of the total intermolecular interaction for an IL, is presented. cedC+A is significantly larger for ILs than ced for most molecular liquids, reflecting the need to break all of the relatively strong electrostatic interactions present in ILs. However, the van der Waals interactions contribute significantly to IL volatility due to the very strong electrostatic interaction in the neutral ion pair ionic vapour. An excellent linear correlation is found between cedIP and the inverse of the molecular volume. A good linear correlation is found between IL cedIP and IL Gordon parameter (which are dependent primarily on surface tension). ced values obtained through indirect methods gave similar magnitude values to cedIP. These findings show that cedIP is very important for understanding IL intermolecular interactions, in spite of cedIP not being a measure of the total intermolecular interactions of an IL. In the outlook section, remaining challenges for understanding IL intermolecular interactions are outlined. PMID:29308254

  5. Quantifying intermolecular interactions of ionic liquids using cohesive energy densities.

    Science.gov (United States)

    Lovelock, Kevin R J

    2017-12-01

    For ionic liquids (ILs), both the large number of possible cation + anion combinations and their ionic nature provide a unique challenge for understanding intermolecular interactions. Cohesive energy density, ced , is used to quantify the strength of intermolecular interactions for molecular liquids, and is determined using the enthalpy of vaporization. A critical analysis of the experimental challenges and data to obtain ced for ILs is provided. For ILs there are two methods to judge the strength of intermolecular interactions, due to the presence of multiple constituents in the vapour phase of ILs. Firstly, ced IP , where the ionic vapour constituent is neutral ion pairs, the major constituent of the IL vapour. Secondly, ced C+A , where the ionic vapour constituents are isolated ions. A ced IP dataset is presented for 64 ILs. For the first time an experimental ced C+A , a measure of the strength of the total intermolecular interaction for an IL, is presented. ced C+A is significantly larger for ILs than ced for most molecular liquids, reflecting the need to break all of the relatively strong electrostatic interactions present in ILs. However, the van der Waals interactions contribute significantly to IL volatility due to the very strong electrostatic interaction in the neutral ion pair ionic vapour. An excellent linear correlation is found between ced IP and the inverse of the molecular volume. A good linear correlation is found between IL ced IP and IL Gordon parameter (which are dependent primarily on surface tension). ced values obtained through indirect methods gave similar magnitude values to ced IP . These findings show that ced IP is very important for understanding IL intermolecular interactions, in spite of ced IP not being a measure of the total intermolecular interactions of an IL. In the outlook section, remaining challenges for understanding IL intermolecular interactions are outlined.

  6. Voltage Control of Antiferromagnetic Phases at Near-Terahertz Frequencies

    Science.gov (United States)

    Barra, Anthony; Domann, John; Kim, Ki Wook; Carman, Greg

    2018-03-01

    A method to control antiferromagnetism using voltage-induced strain is proposed and theoretically examined. Voltage-induced magnetoelastic anisotropy is shown to provide sufficient torque to switch an antiferromagnetic domain 90° either from out of plane to in plane or between in-plane axes. Numerical results indicate that strain-mediated antiferromagnetic switching can occur in an 80-nm nanopatterned disk at frequencies approaching 1 THz but that the switching speed heavily depends on the system's mechanical design. Furthermore, the energy cost to induce magnetic switching is only 450 aJ, indicating that magnetoelastic control of antiferromagnetism is substantially more energy efficient than other approaches.

  7. Synthesis of superheavy elements and dinuclear-system concept of compound-nucleus formation

    Energy Technology Data Exchange (ETDEWEB)

    Antonenko, N.V.; Adamian, G.G.; Cherepanov, E.A. [Joint Institute for Nuclear Research, Dubna (Russian Federation)] [and others

    1996-12-31

    Dinuclear system concept is applied to the analysis of reactions used for the synthesis of elements with Z = 110, 112, 114, and 116. The inner fusion barriers obtained for these reactions are in good agreement with the experimental estimations resulted from the excitation energies of compound nuclei. A model is suggested for the calculation of the competition between complete fusion and quasifission in reactions with heavy nuclei. The fusion rate through the inner fusion barrier in mass asymmetry is found by using the multidimensional Kramers-type stationary solution of the Fokker-Planck equation. The influence of dissipative effects on the dynamics of nuclear fusion is considered.

  8. Self-assembly of heteroleptic dinuclear metallosupramolecular kites from multivalent ligands via social self-sorting

    Directory of Open Access Journals (Sweden)

    Christian Benkhäuser

    2015-05-01

    Full Text Available A Tröger's base-derived racemic bis(1,10-phenanthroline ligand (rac-1 and a bis(2,2'-bipyridine ligand with a central 1,3-diethynylbenzene unit 2 were synthesized. Each of these ligands acts as a multivalent entity for the binding of two copper(I ions. Upon coordination to the metal ions these two ligands undergo selective self-assembly into heteroleptic dinuclear metallosupramolecular kites in a high-fidelity social self-sorting manner as evidenced by NMR spectroscopy and mass spectrometry.

  9. Exchange interactions in a dinuclear manganese (II) complex with cyanopyridine-N-oxide bridging ligands

    Energy Technology Data Exchange (ETDEWEB)

    Markosyan, A.S. [Faculty of Physics, M.V. Lomonosov Moscow State University, 119992 Moscow (Russian Federation); Department of Applied Physics, Stanford University (United States); Gaidukova, I.Yu.; Ruchkin, A.V. [Faculty of Physics, M.V. Lomonosov Moscow State University, 119992 Moscow (Russian Federation); Anokhin, A.O. [Institute of Metal Physics, Ural Division of the Russian, Ekaterinburg (Russian Federation); Irkhin, V.Yu., E-mail: valentin.irkhin@imp.uran.ru [Institute of Metal Physics, Ural Division of the Russian, Ekaterinburg (Russian Federation); Ryazanov, M.V.; Kuz’mina, N.P. [Faculty of Chemistry, M.V. Lomonosov Moscow State University, 119992 Moscow (Russian Federation); Nikiforov, V.N. [Faculty of Physics, M.V. Lomonosov Moscow State University, 119992 Moscow (Russian Federation)

    2014-01-01

    The magnetic properties of dinuclear manganese(II) complex [Mn(hfa){sub 2}cpo]{sub 2} (where hfa is hexafluoroacetylacetonate anion and cpo is 4-cyanopyridine-N-oxide) are presented. The non-monotonous dependence of magnetic susceptibility is explained in terms of the hierarchy of exchange parameters by using exact diagonalization. The thermodynamic behavior of pure cpo and [Mn(hfa){sub 2}(cpo)]{sub 2} is simulated numerically by an extrapolation to spin S=5/2. The Mn–Mn exchange integral is evaluated.

  10. DNA interactions of dinuclear RuII arene antitumor complexes in cell-free media

    Czech Academy of Sciences Publication Activity Database

    Nováková, Olga; Nazarov, A.A.; Hartinger, Ch.G.; Keppler, B.K.; Brabec, Viktor

    2009-01-01

    Roč. 77, č. 3 (2009), s. 364-374 ISSN 0006-2952 R&D Projects: GA MŠk(CZ) LC06030; GA MŠk(CZ) ME08017; GA MŠk(CZ) OC08003; GA AV ČR(CZ) 1QS500040581; GA AV ČR(CZ) KAN200200651 Institutional research plan: CEZ:AV0Z50040507; CEZ:AV0Z50040702 Keywords : dinuclear ruthenium complex * DNA * cross-links Subject RIV: BO - Biophysics Impact factor: 4.254, year: 2009

  11. Anisotropic magnetoresistance in an antiferromagnetic semiconductor

    Czech Academy of Sciences Publication Activity Database

    Fina, I.; Martí, Xavier; Yi, D.; Liu, J.; Chu, J.-H.; Rayan-Serrao, C.; Suresha, S.; Shick, Alexander; Železný, Jakub; Jungwirth, Tomáš; Fontcuberta, J.; Ramesh, R.

    2014-01-01

    Roč. 5, SEP (2014), "4671-1"-"4671-7" ISSN 2041-1723 R&D Projects: GA MŠk(CZ) LM2011026; GA ČR GB14-37427G; GA ČR(CZ) GAP204/10/0330 EU Projects: European Commission(XE) 268066 - 0MSPIN Grant - others:AV ČR(CZ) AP0801 Program:Akademická prémie - Praemium Academiae Institutional support: RVO:68378271 Keywords : antiferromagnets * semiconductors * spintronics Subject RIV: BM - Solid Matter Physics ; Magnetism Impact factor: 11.470, year: 2014

  12. Room-temperature antiferromagnetic memory resistor

    Czech Academy of Sciences Publication Activity Database

    Martí, Xavier; Fina, I.; Frontera, C.; Liu, J.; Wadley, P.; He, P.; Paull, R.J.; Clarkson, J.D.; Kudrnovský, Josef; Turek, Ilja; Kuneš, Jan; Yi, D.; Chu, J.-H.; Nelson, C.T.; You, L.; Arenholz, E.; Salahuddin, S.; Fontcuberta, J.; Jungwirth, Tomáš; Ramesh, R.

    2014-01-01

    Roč. 13, č. 4 (2014), s. 367-374 ISSN 1476-1122 R&D Projects: GA MŠk(CZ) LM2011026; GA ČR(CZ) GAP204/11/1228 EU Projects: European Commission(XE) 268066 - 0MSPIN Grant - others:AV ČR(CZ) AP0801 Program:Akademická prémie - Praemium Academiae Institutional support: RVO:68378271 ; RVO:68081723 Keywords : spintronics * antiferromagnets * memories Subject RIV: BM - Solid Matter Physics ; Magnetism Impact factor: 36.503, year: 2014

  13. Solitons in one-dimensional antiferromagnetic chains

    International Nuclear Information System (INIS)

    Pires, A.S.T.; Talim, S.L.; Costa, B.V.

    1989-01-01

    We study the quantum-statistical mechanics, at low temperatures, of a one-dimensional antiferromagnetic Heisenberg model with two anisotropies. In the weak-coupling limit we determine the temperature dependences of the soliton energy and the soliton density. We have found that the leading correction to the sine-Gordon (SG) expression for the soliton density and the quantum soliton energy comes from the out-of-plane magnon mode, not present in the pure SG model. We also show that when an external magnetic field is applied, the chain supports a new type of kink, where the sublattices rotate in opposite directions

  14. Dirac Fermions in an Antiferromagnetic Semimetal

    Science.gov (United States)

    Tang, Peizhe; Zhou, Quan; Xu, Gang; Zhang, Shou-Cheng; Shou-Cheng Zhang's Group Team, Prof.

    Analogues of the elementary particles have been extensively searched for in condensed matter systems for both scientific interest and technological applications. Recently, massless Dirac fermions were found to emerge as low energy excitations in materials now known as Dirac semimetals. All the currently known Dirac semimetals are nonmagnetic with both time-reversal symmetry  and inversion symmetry "". Here we show that Dirac fermions can exist in one type of antiferromagnetic systems, where both  and "" are broken but their combination "" is respected. We propose orthorhombic antiferromagnet CuMnAs as a candidate, analyze the robustness of the Dirac points under symmetry protections, and demonstrate its distinctive bulk dispersions as well as the corresponding surface states by ab initio calculations. Our results provide a possible platform to study the interplay of Dirac fermion physics and magnetism. We acknowledge the DOE, Office of Basic Energy Sciences, Division of Materials Sciences and Engineering, under contract DE-AC02-76SF00515, NSF under Grant No.DMR-1305677 and FAME, one of six centers of STARnet.

  15. Antiferromagnetic domains in rare earth metals and alloys

    Energy Technology Data Exchange (ETDEWEB)

    Palmer, S B [Hull Univ. (UK). Dept. of Applied Physics

    1975-12-01

    Anomalies in the c-axis elastic properties of antiferromagnetic Dy, 50% Tb-Ho and 60% Gd-Y are reported. The anomalies are only present when the sample is cycled from the ferromagnetic to the antiferromagnetic state and are attributed to domains in the helical regime.

  16. Spin transport and spin torque in antiferromagnetic devices

    Science.gov (United States)

    Železný, J.; Wadley, P.; Olejník, K.; Hoffmann, A.; Ohno, H.

    2018-03-01

    Ferromagnets are key materials for sensing and memory applications. In contrast, antiferromagnets, which represent the more common form of magnetically ordered materials, have found less practical application beyond their use for establishing reference magnetic orientations via exchange bias. This might change in the future due to the recent progress in materials research and discoveries of antiferromagnetic spintronic phenomena suitable for device applications. Experimental demonstration of the electrical switching and detection of the Néel order open a route towards memory devices based on antiferromagnets. Apart from the radiation and magnetic-field hardness, memory cells fabricated from antiferromagnets can be inherently multilevel, which could be used for neuromorphic computing. Switching speeds attainable in antiferromagnets far exceed those of ferromagnetic and semiconductor memory technologies. Here, we review the recent progress in electronic spin-transport and spin-torque phenomena in antiferromagnets that are dominantly of the relativistic quantum-mechanical origin. We discuss their utility in pure antiferromagnetic or hybrid ferromagnetic/antiferromagnetic memory devices.

  17. Scattering of neutrons and critical phenomena in antiferromagnetic fermi liquid

    International Nuclear Information System (INIS)

    Akhiezer, I.A.; Barannik, E.A.

    1980-01-01

    The scattering of slow neutrons in an antiferromagnetic with collectivized magnetic electrons is considered and it is shown to significantly differ from the neutron scattering in an antiferromagnetic with localized magnetic electrons. The behaviour of scattering cross sections and fluctuation correlators near the Neel point is studied. These magnitudes are shown to increase with the critical index r=-1 [ru

  18. Possible coexistence of antiferromagnetism and superconductivity in the Hubbard model

    International Nuclear Information System (INIS)

    Su Zhaobin; Dong Jinming; Yu Lu; Shen Juelian

    1988-01-01

    The Hubbard model in the nearly half-filled case was studied in the mean field approximation using the effective Hamiltonian approach. Both antiferromagnetic order parameter and condensation of singlet pairs were considered. In certain parameter ranges the coexistence of antiferromagnetism and superconductivity is energetically favourable. Relevance to the high temperature superconductivity and other theoretical approaches is also discussed. (author). 10 refs, 3 figs

  19. Experimental and theoretical studies of nanoparticles of antiferromagnetic materials

    DEFF Research Database (Denmark)

    Mørup, Steen; Madsen, Daniel Esmarch; Frandsen, Cathrine

    2007-01-01

    The magnetic properties of nanoparticles of antiferromagnetic materials are reviewed. The magnetic structure is often similar to the bulk structure, but there are several examples of size-dependent magnetic structures. Owing to the small magnetic moments of antiferromagnetic nanoparticles, the co...

  20. Thermal expansion and magnetic properties of benzoquinone-bridged dinuclear rare-earth complexes.

    Science.gov (United States)

    Moilanen, Jani O; Mansikkamäki, Akseli; Lahtinen, Manu; Guo, Fu-Sheng; Kalenius, Elina; Layfield, Richard A; Chibotaru, Liviu F

    2017-10-10

    The synthesis and structural characterization of two benzoquinone-bridged dinuclear rare-earth complexes [BQ(MCl 2 ·THF 3 ) 2 ] (BQ = 2,5-bisoxide-1,4-benzoquinone; M = Y (1), Dy (2)) are described. Of these reported metal complexes, the dysprosium analogue 2 is the first discrete bridged dinuclear lanthanide complex in which both metal centres reside in pentagonal bipyramidal environments. Interestingly, both complexes undergo significant thermal expansion upon heating from 120 K to 293 K as illustrated by single-crystal X-ray and powder diffraction experiments. AC magnetic susceptibility measurements reveal that 2 does not show the slow relation of magnetization in zero dc field. The absent of single-molecule behaviour in 2 arises from the rotation of the principal magnetic axis as compared to the pseudo-C 5 axis of the pentagonal bipyramidal environment as suggested by ab initio calculations. The cyclic voltammetry and chemical reduction experiments demonstrated that complexes 1 and 2 can be reduced to radical species containing [BQ 3 ˙ - ]. This study establishes efficient synthetic strategy to make bridged redox-active multinuclear lanthanide complexes with a pentagonal bipyramidal coordination environment that are potential precursors for single-molecule magnets.

  1. Synthesis and Crystal Structure of Dinuclear Cadmium(II) Complex with Dipodal Ligand

    International Nuclear Information System (INIS)

    Kang, Young Jin; Moon, Suk Hee; Byun, Jong Chul; Park, Ki Min

    2010-01-01

    the preparation and structural characterization of the discrete dinuclear cadmium(II) complex with the formula [Cd(μ 2 -Cl) 2 Cl 2 ]· 2 (H 2 O)·0.5(CH 3 OH)·0.5(CH 3 CN) obtained from the reaction of CdCl 2 ·2.5H 2 O and podal ligand with quinoline end-groups has been reported. In two cadmium ions are triply bridged by two chloride and one donor atoms of ligand L and adopt distorted pentagonal bipyramidal geometries with seven coordinations. It is notable that example of discrete dinuclear complex which one podal ligand accommodates simultaneously two metal ions is very rare. During the last four decades, the chemistry of macrocyclic and non-cyclic polyethers has attracted an increasing attention because of their selective complexation, cation transport and enzyme chemistry. In the field of coordination chemistry, generally, non-cyclic, crown-type polyether affords the low complexation ability because of its conformational freedom while macrocyclic polyethers such as 18-crown-6 show the excellent complexing ability

  2. Supramolecular architecture of metal-organic frameworks involving dinuclear copper paddle-wheel complexes.

    Science.gov (United States)

    Gomathi, Sundaramoorthy; Muthiah, Packianathan Thomas

    2013-12-15

    The two centrosymmetric dinuclear copper paddle-wheel complexes tetrakis(μ-4-hydroxybenzoato-κ(2)O:O')bis[aquacopper(II)] dimethylformamide disolvate dihydrate, [Cu2(C7H5O3)4(H2O)2]·2C3H7NO·2H2O, (I), and tetrakis(μ-4-methoxybenzoato-κ(2)O:O')bis[(dimethylformamide-κO)copper(II)], [Cu2(C8H7O3)4(C3H7NO)2], (II), crystallize with half of the dinuclear paddle-wheel cage unit in the asymmetric unit and, in addition, complex (I) has one dimethylformamide (DMF) and one water solvent molecule in the asymmetric unit. In both (I) and (II), two Cu(II) ions are bridged by four syn,syn-η(1):η(1):μ carboxylate groups, showing a paddle-wheel cage-type structure with a square-pyramidal coordination geometry. The equatorial positions of (I) and (II) are occupied by the carboxylate groups of 4-hydroxy- and 4-methoxybenzoate ligands, and the axial positions are occupied by aqua and DMF ligands, respectively. The three-dimensional supramolecular metal-organic framework of (I) consists of three different R2(2)(20) and an R4(4)(36) ring motif formed via O-H···O and OW-HW···O hydrogen bonds. Complex (II) simply packs as molecular species.

  3. Superconductivity, Antiferromagnetism, and Kinetic Correlation in Strongly Correlated Electron Systems

    Directory of Open Access Journals (Sweden)

    Takashi Yanagisawa

    2015-01-01

    Full Text Available We investigate the ground state of two-dimensional Hubbard model on the basis of the variational Monte Carlo method. We use wave functions that include kinetic correlation and doublon-holon correlation beyond the Gutzwiller ansatz. It is still not clear whether the Hubbard model accounts for high-temperature superconductivity. The antiferromagnetic correlation plays a key role in the study of pairing mechanism because the superconductive phase exists usually close to the antiferromagnetic phase. We investigate the stability of the antiferromagnetic state when holes are doped as a function of the Coulomb repulsion U. We show that the antiferromagnetic correlation is suppressed as U is increased exceeding the bandwidth. High-temperature superconductivity is possible in this region with enhanced antiferromagnetic spin fluctuation and pairing interaction.

  4. A highly efficient dinuclear Cu(II) chemosensor for colorimetric and fluorescent detection of cyanide in water

    Science.gov (United States)

    Rhaman, Md. Mhahabubur; Alamgir, Azmain; Wong, Bryan M.; Powell, Douglas R.

    2017-01-01

    A novel dinuclear copper chemosensor selectively binds cyanide over a wide range of inorganic anions, enabling it to detect cyanide in water up to 0.02 ppm which is 10 times lower than the EPA standard for drinking water. PMID:28217299

  5. Synthesis and structure of dinuclear dimethylene- or 1,4-phenylene-linked bis(decamethyltitanoceneoxide) (Ti-III) complexes

    Czech Academy of Sciences Publication Activity Database

    Horáček, Michal; Gyepes, R.; Císařová, I.; Kubišta, Jiří; Pinkas, Jiří; Mach, Karel

    2010-01-01

    Roč. 695, č. 21 (2010), s. 2338-2344 ISSN 0022-328X R&D Projects: GA AV ČR KAN100400701; GA MŠk(CZ) LC06070 Institutional research plan: CEZ:AV0Z40400503 Keywords : titanium * titanocene * dinuclear complexes Subject RIV: CF - Physical ; Theoretical Chemistry Impact factor: 2.205, year: 2010

  6. Mono and dinuclear iridium, rhodium and ruthenium complexes containing chelating carboxylato pyrazine ligands: Synthesis, molecular structure and electrochemistry

    Czech Academy of Sciences Publication Activity Database

    Govindaswamy, P.; Therrien, B.; Süss-Fink, G.; Štěpnička, P.; Ludvík, Jiří

    2007-01-01

    Roč. 692, č. 8 (2007), s. 1661-1671 ISSN 0022-328X R&D Projects: GA MŠk LC510; GA MŠk(CZ) LC06070 Institutional research plan: CEZ:AV0Z40400503 Keywords : dinuclear complexes * iridium * rhodium * ruthenium * electrochemistry Subject RIV: CG - Electrochemistry Impact factor: 2.168, year: 2007

  7. Synthesis, crystal structure and DFT studies of a novel dinuclear copper(I) complex with triphenylphosphine and 2-mercaptonicotinic acid

    Science.gov (United States)

    Ahmad, Tayyaba; Mahmood, Rashid; Georgieva, Ivelina; Zahariev, Tsvetan; Tahir, Muhammad Nawaz; Shaheen, Muhammad Ashraf; Gilani, Mazhar Amjad; Ahmad, Saeed

    2018-02-01

    A novel dinuclear copper(I) complex, {[Cu2(Mnt)2(PPh3)2Cl2].2H2O.CH3CN}2 (1) (Mnt = Mercaptonicotinic acid, PPh3 = triphenylphosphine) was prepared and its structure was determined by X-ray crystallography. The complex 1 consists of two dinuclear molecules and in each molecule, the two copper atoms are bridged by S atoms of N-protonated mercaptonicotinic acid forming a four-membered ring. The planar Cu2S2 core is characterized by significant cuprophilic interactions (Cusbnd Cu distance = 2.7671(8), 2.8471(8) Å). Each copper atom in 1 is coordinated by two sulfur atoms of Mnt, one phosphorus atom of PPh3 and a chloride ion adopting a tetrahedral geometry. The calculated Gibbs energies for reaction in CH3CN supported the experimental structure and predicted more favorable formation of dinuclear Cu(I) complex as compared to the mononuclear Cu(I) complex. The dinuclear complex is stabilized by 65.98 kJ mol-1 by coupling of two mononuclear Cu(I) complexes. The IR spectra of 1 and Mnt ligand were reliably interpreted and the Mnt vibrations, which are sensitive to the ligand coordination to Cu(I) ion in 1 were selected with the help of DFT/ωB97XD calculations.

  8. Mechanistic insights into toxic effects of a benzotriazolate-bridged dinuclear platinum(II) compound in tumor cells

    Czech Academy of Sciences Publication Activity Database

    Olivová, R.; Štěpánková, Jana; Muchová, T.; Novohradský, V.; Nováková, Olga; Vrána, Oldřich; Kašpárková, Jana; Brabec, Viktor

    2012-01-01

    Roč. 393, DEC (2012), s. 204-211 ISSN 0020-1693 R&D Projects: GA ČR(CZ) GAP301/10/0598 Institutional research plan: CEZ:AV0Z50040702 Institutional support: RVO:68081707 Keywords : Dinuclear platinum * Antitumor * DNA binding Subject RIV: BO - Biophysics Impact factor: 1.687, year: 2012

  9. A comparative study of the structure and luminescence of mono- and dinuclear crown-ether lanthanide complexes

    Energy Technology Data Exchange (ETDEWEB)

    Souza, Keyla M.N. de [Departamento de Química, Universidade Federal Rural de Pernambuco, Rua Dom Manoel de Medeiros, S/N – Dois Irmãos, 52171-900 Recife, Pernambuco (Brazil); Batista, Hélcio J., E-mail: helciojb@gmail.com [Departamento de Química, Universidade Federal Rural de Pernambuco, Rua Dom Manoel de Medeiros, S/N – Dois Irmãos, 52171-900 Recife, Pernambuco (Brazil); Belian, Mônica F. [Departamento de Química, Universidade Federal Rural de Pernambuco, Rua Dom Manoel de Medeiros, S/N – Dois Irmãos, 52171-900 Recife, Pernambuco (Brazil); Silva, Wagner E. [Unidade Acadêmica do Cabo de Santo Agostinho, Universidade Federal Rural de Pernambuco, 54510-000 Cabo de Santo Agostinho, Pernambuco (Brazil); Silva, Juliana A.B. da [Centro Acadêmico do Agreste, Universidade Federal de Pernambuco, 55002-970 Caruaru, Pernambuco (Brazil)

    2016-02-15

    Using as precursor the mononuclear lanthanide (Ln) macrocyclic complex, based on the 15-crown-5 ether (C) ligand and coordinated water (W) molecules, [LnCW{sub 4}]{sup 3+}, four novel analogous complexes for each of the three Ln(III) ions (Ln=Eu, Tb and Gd) were synthesized through systematic substitution of water molecules by the antenna-type ligands: 2,2′-dipyridyl (D), 1,10-phenanthroline (P) and 2,2′;6',2′′-terpyridine (T). The corresponding formulae of the complexes, obtained in a trichloride salt form, were the following: [LnCW{sub 4}]{sup 3+}, [LnCP{sub 2}]{sup 3+}, [LnCDW]{sup 3+}, [LnCDP]{sup 3+}, and [LnCT]{sup 3+}. The compounds were characterized by elemental analysis, UV and infrared spectroscopy and investigated through luminescence spectroscopy. For the Eu(III) and Tb(III) complex series, the most luminescent ones were [EuCDP]{sup 3+} and [TbCT]{sup 3+}, respectively. Motivated by this fact, two dinuclear analogous Eu(III) and Tb(III) complexes, based on the two-site coordinating macrocyclic ligand lariat-silacrown ether (S), as well as analogous Gd(III) complexes, were obtained as hexachloride salts with the following formulae: [Eu{sub 2}SD{sub 2}P{sub 2}]{sup 6+}, [Gd{sub 2}SD{sub 2}P{sub 2}]{sup 6+}, [Tb{sub 2}ST{sub 2}]{sup 6+} and [Gd{sub 2}ST{sub 2}]{sup 6+}. Also, [Eu{sub 2}SW{sub 8}]{sup 6+}, [Tb{sub 2}SW{sub 8}]{sup 6+} and [Gd{sub 2}SW{sub 8}]{sup 6+} complexes were prepared and used as reference non-antenna type dinuclear compounds. Comparing the luminescence between the antenna mononuclear complexes with the analogous dinuclear ones, for Eu(III) and Tb(III) ions, almost no change was observed. On the other hand, in the particular case of Eu(III), comparing the mono- and dinuclear non-antenna reference complexes [EuCW{sub 4}]{sup 3+} and [Eu{sub 2}SW{sub 8}]{sup 6+}, a surprisingly much higher luminescence intensity was observed for the dinuclear complex (~ one order of magnitude). The proposed cause for this behavior is the

  10. Connecting Protein Structure to Intermolecular Interactions: A Computer Modeling Laboratory

    Science.gov (United States)

    Abualia, Mohammed; Schroeder, Lianne; Garcia, Megan; Daubenmire, Patrick L.; Wink, Donald J.; Clark, Ginevra A.

    2016-01-01

    An understanding of protein folding relies on a solid foundation of a number of critical chemical concepts, such as molecular structure, intra-/intermolecular interactions, and relating structure to function. Recent reports show that students struggle on all levels to achieve these understandings and use them in meaningful ways. Further, several…

  11. Phase transitions in liquids with directed intermolecular bonding

    OpenAIRE

    Son, L.; Ryltcev, R.

    2005-01-01

    Liquids with quasi - chemical bonding between molecules are described in terms of vertex model. It is shown that this bonding results in liquid - liquid phase transition, which occurs between phases with different mean density of intermolecular bonds. The transition may be suggested to be a universal phenomena for those liquids.

  12. Dancing Crystals: A Dramatic Illustration of Intermolecular Forces

    Science.gov (United States)

    Mundell, Donald W.

    2007-01-01

    Crystals of naphthalene form on the surface of an acetone solution and dance about in an animated fashion illustrating surface tension, crystallization, and intermolecular forces. Additional experiments reveal the properties of the solution. Flows within the solutions can be visualized by various means. Previous demonstrations of surface motion…

  13. Ising antiferromagnet on the Archimedean lattices

    Science.gov (United States)

    Yu, Unjong

    2015-06-01

    Geometric frustration effects were studied systematically with the Ising antiferromagnet on the 11 Archimedean lattices using the Monte Carlo methods. The Wang-Landau algorithm for static properties (specific heat and residual entropy) and the Metropolis algorithm for a freezing order parameter were adopted. The exact residual entropy was also found. Based on the degree of frustration and dynamic properties, ground states of them were determined. The Shastry-Sutherland lattice and the trellis lattice are weakly frustrated and have two- and one-dimensional long-range-ordered ground states, respectively. The bounce, maple-leaf, and star lattices have the spin ice phase. The spin liquid phase appears in the triangular and kagome lattices.

  14. Antiferromagnetic spinor condensates in a bichromatic superlattice

    Science.gov (United States)

    Tang, Tao; Zhao, Lichao; Chen, Zihe; Liu, Yingmei

    2017-04-01

    A spinor Bose-Einstein condensate in an optical supelattice has been considered as a good quantum simulator for understanding mesoscopic magnetism. We report an experimental study on an antiferromagnetic spinor condensate in a bichromatic superlattice constructed by a cubic red-detuned optical lattice and a one-dimensional blue-detuned optical lattice. Our data demonstrate a few advantages of this bichromatic superlattice over a monochromatic lattice. One distinct advantage is that the bichromatic superlattice enables realizing the first-order superfluid to Mott-insulator phase transitions within a much wider range of magnetic fields. In addition, we discuss an apparent discrepancy between our data and the mean-field theory. We thank the National Science Foundation and the Oklahoma Center for the Advancement of Science and Technology for financial support.

  15. Magnetostriction and magnetoelastic domains in antiferromagnets

    International Nuclear Information System (INIS)

    Gomonay, Helen; Loktev, Vadim M.

    2002-01-01

    The problem of the observable equilibrium domain structure (DS) in pure antiferromagnets is investigated with the use of continuous elasticity theory. It is shown that the difference between the bulk and surface magnetoelastic strains causes imaginary 'incompatibility elastic charges' analogous to the surface 'magnetic' charges in ferromagnets. The corresponding long-range field is shown to contribute to the 'stray' energy of the sample that governs the appearance of the DS, the contribution from the 'elastic charges' being proportional to the sample volume. Competition between the elastic 'stray' field, which favours inhomogeneous strain distribution, and an external field, which tends to make the sample homogeneous, provides a reversible reconstruction of the DS under the action of the external magnetic field. (author)

  16. Magnetic exchange couplings from noncollinear perturbation theory: dinuclear CuII complexes.

    Science.gov (United States)

    Phillips, Jordan J; Peralta, Juan E

    2014-08-07

    To benchmark the performance of a new method based on noncollinear coupled-perturbed density functional theory [J. Chem. Phys. 138, 174115 (2013)], we calculate the magnetic exchange couplings in a series of triply bridged ferromagnetic dinuclear Cu(II) complexes that have been recently synthesized [Phys. Chem. Chem. Phys. 15, 1966 (2013)]. We find that for any basis-set the couplings from our noncollinear coupled-perturbed methodology are practically identical to those of spin-projected energy-differences when a hybrid density functional approximation is employed. This demonstrates that our methodology properly recovers a Heisenberg description for these systems, and is robust in its predictive power of magnetic couplings. Furthermore, this indicates that the failure of density functional theory to capture the subtle variation of the exchange couplings in these complexes is not simply an artifact of broken-symmetry methods, but rather a fundamental weakness of current approximate density functionals for the description of magnetic couplings.

  17. Synthesis, catalytic and biological activity of novel dinuclear copper complex with Schiff base

    Institute of Scientific and Technical Information of China (English)

    WEI Danyi; LI Ning; LU Gui; YAO Kemin

    2006-01-01

    A novel dinuclear copper complex with tetraglycol aldehyde-phenylalanine Schiff base has been synthesized. It was characterized and formulated as [Cu2L(NO3)]NO3 by elemental analysis,magnetic susceptibility, TG-DTA, IR, EPR and 1H NMR spectra. The obtained complex can be used as a good catalyst for the polymerization of methyl methacrylate (MMA). The optimum polymerization conditions are: MMNcatalyst = 500 (molar ratio); [catalyst] = 7.5×10-3 mol. L-1; dioxane as solvent;80℃; 6 h. Polymethyl methacrylate (PMMA) with 80% conversion, 7.2×105 viscosity-average molecular weight and 60.5% syndiotacticity was obtained. This complex has also been shown to play an important role in scavenging O-·2.

  18. Metal-Organic Framework of Lanthanoid Dinuclear Clusters Undergoes Slow Magnetic Relaxation

    Directory of Open Access Journals (Sweden)

    Hikaru Iwami

    2017-01-01

    Full Text Available Lanthanoid metal-organic frameworks (Ln-MOFs can adopt a variety of new structures due to the large coordination numbers of Ln metal ions, and Ln-MOFs are expected to show new luminescence and magnetic properties due to the localized f electrons. In particular, some Ln metal ions, such as Dy(III and Tb(III ions, work as isolated quantum magnets when they have magnetic anisotropy. In this work, using 4,4′,4″-s-triazine-2,4,6-triyl-tribenzoic acid (H3TATB as a ligand, two new Ln-MOFs, [Dy(TATB(DMF2] (1 and [Tb(TATB(DMF2] (2, were obtained. The Ln-MOFs contain Ln dinuclear clusters as secondary building units, and 1 underwent slow magnetic relaxation similar to single-molecule magnets.

  19. Two Zn coordination polymers with meso-helical chains based on mononuclear or dinuclear cluster units

    Energy Technology Data Exchange (ETDEWEB)

    Qin, Ling, E-mail: qinling@hfut.edu.cn [Department of Chemical Engineering and Food Processing, Xuancheng Campus, Hefei University of Technology, Xuancheng 242000, Anhui (China); Jiangsu Engineering Technology Research Center of Environmental Cleaning Materials (CEM), School of Environmental Sciences and Engineering, Nanjing University of Information Science and Technology (China); State Key Laboratory of Coordination Chemistry, School of Chemistry and Chemical Engineering, Nanjing National Laboratory of Microstructures, Nanjing University, Nanjing 210093 (China); Qiao, Wen-Cheng; Zuo, Wei-Juan; Zeng, Si-Ying; Mei, Cao; Liu, Chang-Jiang [Department of Chemical Engineering and Food Processing, Xuancheng Campus, Hefei University of Technology, Xuancheng 242000, Anhui (China)

    2016-07-15

    Two zinc coordination polymers {[Zn_2(TPPBDA)(oba)_2]·DMF·1.5H_2O}{sub n} (1), {[Zn(TPPBDA)_1_/_2(tpdc)]·DMF}{sub n} (2) have been synthesized by zinc metal salt, nanosized tetradentate pyridine ligand with flexible or rigid V-shaped carboxylate co-ligands. These complexes were characterized by elemental analyses and X-ray single-crystal diffraction analyses. Compound 1 is a 2-fold interpenetrated 3D framework with [Zn{sub 2}(CO{sub 2}){sub 4}] clusters. Compound 2 can be defined as a five folded interpenetrating bbf topology with mononuclear Zn{sup 2+}. These mononuclear or dinuclear cluster units are linked by mix-ligands, resulting in various degrees of interpenetration. In addition, the photoluminescent properties for TPPBDA ligand under different state and coordination polymers have been investigated in detail. - Graphical abstract: Two zinc coordination polymers have been synthesized by zinc metal salt, nanosized tetradentate pyridine ligand with flexible or rigid V-shaped carboxylate co-ligands. Compound 1 is a 2-fold interpenetrated 3D framework with [Zn{sub 2}(CO{sub 2}){sub 4}] clusters. Compound 2 can be defined as a five folded interpenetrating bbf topology with mononuclear Zn{sup 2+}. In addition, the photoluminescent properties for TPPBDA ligand under different status and coordination polymers have been investigated in detail. Display Omitted - Highlights: • Two Zn coordination polymers based on mononuclear or dinuclear cluster units have been synthesized. • Compound 1 is a 2-fold interpenetrated 3D framework with [Zn{sub 2}(CO{sub 2}){sub 4}] clusters. • Compound 2 is a five folded interpenetrating bbf topology with mononuclear Zn{sup 2+}. • The photoluminescent properties for TPPBDA with different state and two coordination polymers have been investigated.

  20. Reciprocal propagation of surface modes in an antiferromagnetic film

    International Nuclear Information System (INIS)

    Oliveira, F.A.; Amato, M.A.

    1987-09-01

    Linear response theory is used to evaluate the Green's functions describing the fluctuations in an antiferromagnetic film at zero applied field. It is shown the similarities between the dielectric and magnetic excitations. (Author) [pt

  1. Long-range interactions in antiferromagnetic quantum spin chains

    Science.gov (United States)

    Bravo, B.; Cabra, D. C.; Gómez Albarracín, F. A.; Rossini, G. L.

    2017-08-01

    We study the role of long-range dipolar interactions on antiferromagnetic spin chains, from the classical S →∞ limit to the deep quantum case S =1 /2 , including a transverse magnetic field. To this end, we combine different techniques such as classical energy minima, classical Monte Carlo, linear spin waves, bosonization, and density matrix renormalization group (DMRG). We find a phase transition from the already reported dipolar ferromagnetic region to an antiferromagnetic region for high enough antiferromagnetic exchange. Thermal and quantum fluctuations destabilize the classical order before reaching magnetic saturation in both phases, and also close to zero field in the antiferromagnetic phase. In the extreme quantum limit S =1 /2 , extensive DMRG computations show that the main phases remain present with transition lines to saturation significatively shifted to lower fields, in agreement with the bosonization analysis. The overall picture maintains a close analogy with the phase diagram of the anisotropic XXZ spin chain in a transverse field.

  2. Intermolecular cleavage by UmuD-like mutagenesis proteins

    Science.gov (United States)

    McDonald, John P.; Frank, Ekaterina G.; Levine, Arthur S.; Woodgate, Roger

    1998-01-01

    The activity of a number of proteins is regulated by self-processing reactions. Elegant examples are the cleavage of the prokaryotic LexA and λCI transcriptional repressors and the UmuD-like mutagenesis proteins. Various studies support the hypothesis that LexA and λCI cleavage reactions are predominantly intramolecular in nature. The recently described crystal structure of the Escherichia coli UmuD′ protein (the posttranslational cleavage product of the UmuD protein) suggests, however, that the region of the protein corresponding to the cleavage site is at least 50 Å away from the catalytic active site. We considered the possibility, therefore, that the UmuD-like proteins might undergo self-processing that, in contrast to LexA and λCI, occurs via an intermolecular rather than intramolecular reaction. To test this hypothesis, we introduced into E. coli compatible plasmids with mutations at either the cleavage or the catalytic site of three UmuD-like proteins. Cleavage of these proteins only occurs in the presence of both plasmids, indicating that the reaction is indeed intermolecular in nature. Furthermore, this intermolecular reaction is completely dependent upon the multifunctional RecA protein and leads to the restoration of cellular mutagenesis in nonmutable E. coli strains. Intermolecular cleavage of a biotinylated UmuD active site mutant was also observed in vitro in the presence of the wild-type UmuD′ protein, indicating that in addition to the intact UmuD protein, the normal cleavage product (UmuD′) can also act as a classical enzyme. PMID:9465040

  3. Highly Stereoselective Intermolecular Haloetherification and Haloesterification of Allyl Amides

    Science.gov (United States)

    Soltanzadeh, Bardia; Jaganathan, Arvind; Staples, Richard J.

    2016-01-01

    An organocatalytic and highly regio-, diastereo-, and enantioselective intermolecular haloetherification and haloesterification reaction of allyl amides is reported. A variety of alkene substituents and substitution patterns are compatible with this chemistry. Notably, electronically unbiased alkene substrates exhibit exquisite regio- and diastereoselectivity for the title transformation. We also demonstrate that the same catalytic system can be used in both chlorination and bromination reactions of allyl amides with a variety of nucleophiles with little or no modification. PMID:26110812

  4. Electronic energy spectra in antiferromagnetic media with broken reciprocity

    International Nuclear Information System (INIS)

    Vitebsky, I.; Edelkind, J.; Bogachek, E.N.; Scherbakov, A.G.; Landman, U.

    1997-01-01

    Electronic energy spectra var-epsilon(q) of antiferromagnetically ordered media may display nonreciprocity; that is, the energies corresponding to Bloch states with wave numbers q and -q may be different. In this paper a simple Kronig-Penney model, which includes a staggered microscopic magnetic and electric fields of the proper symmetry, is employed to estimate the magnitude of nonreciprocity effects in systems such as antiferromagnetically ordered crystals as well as periodical layered structures. copyright 1997 The American Physical Society

  5. Reversal of exchange bias in nanocrystalline antiferromagnetic-ferromagnetic bilayers

    International Nuclear Information System (INIS)

    Prados, C; Pina, E; Hernando, A; Montone, A

    2002-01-01

    The sign of the exchange bias in field cooled nanocrystalline antiferromagnetic-ferromagnetic bilayers (Co-O and Ni-O/permalloy) is reversed at temperatures approaching the antiferromagnetic (AFM) blocking temperature. A similar phenomenon is observed after magnetic training processes at similar temperatures. These effects can be explained assuming that the boundaries of nanocrystalline grains in AFM layers exhibit lower transition temperatures than grain cores

  6. Isostructural magnetic phase transition and magnetocaloric effect in Ising antiferromagnet

    International Nuclear Information System (INIS)

    Lavanov, G.Yu; Kalita, V.M.; Loktev, V.M.

    2014-01-01

    It is shown that the external magnetic field induced isostructural I st order magnetic phase transition between antiferromagnetic phases with different antiferromagnetic vector values is associated with entropy. It is found, that depending on temperature the entropy jump and the related heat release change their sign at this transition point. In the low-temperature region of metamagnetic I st order phase tensition the entropy jump is positive, and in the triple point region this jump for isostructural magnetic transition is negative

  7. Determination of intermolecular transfer integrals from DFT calculations

    Energy Technology Data Exchange (ETDEWEB)

    Baumeier, Bjoern; Andrienko, Denis [Max-Planck Institute for Polymer Research, Mainz (Germany)

    2010-07-01

    Theoretical studies of charge transport in organic conducting systems pose a unique challenge since they require multiscale schemes that combine quantum-chemical, molecular dynamics and kinetic Monte-Carlo calculations. The description of the mobility of electrons and holes in the hopping regime relies on the determination of intermolecular hopping rates in large scale morphologies. Using Marcus theory these rates can be calculated from intermolecular transfer integrals and on-site energies. Here we present a detailed computational study on the accuracy and efficiency of density-functional theory based approaches to the determination of intermolecular transfer integrals. First, it is demonstrated how these can be obtained from quantum-chemistry calculations by forming the expectation value of a dimer Fock operator with frontier orbitals of two neighboring monomers based on a projective approach. We then consider the prototypical example of one pair out of a larger morphology of Tris(8-hydroxyquinolinato)aluminium (Alq3) and study the influence of computational parameters, e.g. the choice of basis sets, exchange-correlation functional, and convergence criteria, on the calculated transfer integrals. The respective accuracies and efficiencies are compared in order to derive an optimal strategy for future simulations based on the full morphology.

  8. Competing Intramolecular vs. Intermolecular Hydrogen Bonds in Solution

    Directory of Open Access Journals (Sweden)

    Peter I. Nagy

    2014-10-01

    Full Text Available A hydrogen bond for a local-minimum-energy structure can be identified according to the definition of the International Union of Pure and Applied Chemistry (IUPAC recommendation 2011 or by finding a special bond critical point on the density map of the structure in the framework of the atoms-in-molecules theory. Nonetheless, a given structural conformation may be simply favored by electrostatic interactions. The present review surveys the in-solution competition of the conformations with intramolecular vs. intermolecular hydrogen bonds for different types of small organic molecules. In their most stable gas-phase structure, an intramolecular hydrogen bond is possible. In a protic solution, the intramolecular hydrogen bond may disrupt in favor of two solute-solvent intermolecular hydrogen bonds. The balance of the increased internal energy and the stabilizing effect of the solute-solvent interactions regulates the new conformer composition in the liquid phase. The review additionally considers the solvent effects on the stability of simple dimeric systems as revealed from molecular dynamics simulations or on the basis of the calculated potential of mean force curves. Finally, studies of the solvent effects on the type of the intermolecular hydrogen bond (neutral or ionic in acid-base complexes have been surveyed.

  9. Tunable Noncollinear Antiferromagnetic Resistive Memory through Oxide Superlattice Design

    Science.gov (United States)

    Hoffman, Jason D.; Wu, Stephen M.; Kirby, Brian J.; Bhattacharya, Anand

    2018-04-01

    Antiferromagnets (AFMs) have recently gathered a large amount of attention as a potential replacement for ferromagnets (FMs) in spintronic devices due to their lack of stray magnetic fields, invisibility to external magnetic probes, and faster magnetization dynamics. Their development into a practical technology, however, has been hampered by the small number of materials where the antiferromagnetic state can be both controlled and read out. We show that by relaxing the strict criterion on pure antiferromagnetism, we can engineer an alternative class of magnetic materials that overcome these limitations. This is accomplished by stabilizing a noncollinear magnetic phase in LaNiO3 /La2 /3Sr1 /3MnO3 superlattices. This state can be continuously tuned between AFM and FM coupling through varying the superlattice spacing, strain, applied magnetic field, or temperature. By using this alternative "knob" to tune magnetic ordering, we take a nanoscale materials-by-design approach to engineering ferromagneticlike controllability into antiferromagnetic synthetic magnetic structures. This approach can be used to trade-off between the favorable and unfavorable properties of FMs and AFMs when designing realistic resistive antiferromagnetic memories. We demonstrate a memory device in one such superlattice, where the magnetic state of the noncollinear antiferromagnet is reversibly switched between different orientations using a small magnetic field and read out in real time with anisotropic magnetoresistance measurements.

  10. Thermodynamic and critical properties of an antiferromagnetically stacked triangular Ising antiferromagnet in a field

    Science.gov (United States)

    Žukovič, M.; Borovský, M.; Bobák, A.

    2018-05-01

    We study a stacked triangular lattice Ising model with both intra- and inter-plane antiferromagnetic interactions in a field, by Monte Carlo simulation. We find only one phase transition from a paramagnetic to a partially disordered phase, which is of second order and 3D XY universality class. At low temperatures we identify two highly degenerate phases: at smaller (larger) fields the system shows long-range ordering in the stacking direction (within planes) but not in the planes (stacking direction). Nevertheless, crossovers to these phases do not have a character of conventional phase transitions but rather linear-chain-like excitations.

  11. Helical waves in easy-plane antiferromagnets

    Science.gov (United States)

    Semenov, Yuriy G.; Li, Xi-Lai; Xu, Xinyi; Kim, Ki Wook

    2017-12-01

    Effective spin torques can generate the Néel vector oscillations in antiferromagnets (AFMs). Here, it is theoretically shown that these torques applied at one end of a normal AFM strip can excite a helical type of spin wave in the strip whose properties are drastically different from characteristic spin waves. An analysis based on both a Néel vector dynamical equation and the micromagnetic simulation identifies the direction of magnetic anisotropy and the damping factor as the two key parameters determining the dynamics. Helical wave propagation requires the hard axis of the easy-plane AFM to be aligned with the traveling direction, while the damping limits its spatial extent. If the damping is neglected, the calculation leads to a uniform periodic domain wall structure. On the other hand, finite damping decelerates the helical wave rotation around the hard axis, ultimately causing stoppage of its propagation along the strip. With the group velocity staying close to spin-wave velocity at the wave front, the wavelength becomes correspondingly longer away from the excitation point. In a sufficiently short strip, a steady-state oscillation can be established whose frequency is controlled by the waveguide length as well as the excitation energy or torque.

  12. Antiferromagnetism and magnetoleasticity of UNiAl

    International Nuclear Information System (INIS)

    Sechovsky, V.; Honda, F.; Svoboda, P.; Prokes, K.; Chernyavsky, O.; Doerr, M.; Rotter, M.; Loewenhaupt, M.

    2003-01-01

    We report on a thermal-expansion (TE) and magnetostriction (MS) study of the antiferromagnet UNiAl at temperatures 2-90 K and in magnetic fields up to 16.5 T applied along the c-axis. The TE along the c-axis (in 0 T) exhibits a broad valley centered around 35 K. This anomaly is nearly removed in 16.5 T. For T≤7 K a sharp metamagnetic transition (MT) observed in UNiAl at 11.4 T and it is accompanied by abrupt MS effects of +1.3x10 -4 and -1.8x10 -4 along the a- and c-axis, respectively. In fields above the MT a negligible additional negative MS is induced along c-axis whereas the a-axis and consequently the volume expand considerably, which indicates a field-induced enhancement of the U magnetic moment. T>7 K, the MT becomes gradually smeared out but a non-negligible MS is observed even for T>T N . In the light of these results the TE anomaly measured in zero field may be attributed to AF that survives at temperatures far above T N

  13. Weyl magnons in noncoplanar stacked kagome antiferromagnets

    Science.gov (United States)

    Owerre, S. A.

    2018-03-01

    Weyl nodes have been experimentally realized in photonic, electronic, and phononic crystals. However, magnonic Weyl nodes are yet to be seen experimentally. In this paper, we propose Weyl magnon nodes in noncoplanar stacked frustrated kagome antiferromagnets, naturally available in various real materials. Most crucially, the Weyl nodes in the current system occur at the lowest excitation and possess a topological thermal Hall effect, therefore they are experimentally accessible at low temperatures due to the population effect of bosonic quasiparticles. In stark contrast to other magnetic systems, the current Weyl nodes do not rely on time-reversal symmetry breaking by the magnetic order. Rather, they result from explicit macroscopically broken time reversal symmetry by the scalar spin chirality of noncoplanar spin textures and can be generalized to chiral spin liquid states. Moreover, the scalar spin chirality gives a real space Berry curvature which is not available in previously studied magnetic Weyl systems. We show the existence of magnon arc surface states connecting projected Weyl magnon nodes on the surface Brillouin zone. We also uncover the first realization of triply-degenerate nodal magnon point in the noncollinear regime with zero scalar spin chirality.

  14. Antiferromagnetic Skyrmion: Stability, Creation and Manipulation

    Science.gov (United States)

    Zhang, Xichao; Zhou, Yan; Ezawa, Motohiko

    2016-04-01

    Magnetic skyrmions are particle-like topological excitations in ferromagnets, which have the topo-logical number Q = ± 1, and hence show the skyrmion Hall effect (SkHE) due to the Magnus force effect originating from the topology. Here, we propose the counterpart of the magnetic skyrmion in the antiferromagnetic (AFM) system, that is, the AFM skyrmion, which is topologically protected but without showing the SkHE. Two approaches for creating the AFM skyrmion have been described based on micromagnetic lattice simulations: (i) by injecting a vertical spin-polarized current to a nanodisk with the AFM ground state; (ii) by converting an AFM domain-wall pair in a nanowire junction. It is demonstrated that the AFM skyrmion, driven by the spin-polarized current, can move straightly over long distance, benefiting from the absence of the SkHE. Our results will open a new strategy on designing the novel spintronic devices based on AFM materials.

  15. Dilute antiferromagnetism in magnetically doped phosphorene

    Directory of Open Access Journals (Sweden)

    Andrew Allerdt

    2017-11-01

    Full Text Available We study the competition between Kondo physics and indirect exchange on monolayer black phos-phorous using a realistic description of the band structure in combination with the density matrixrenormalization group (DMRG method. The Hamiltonian is reduced to a one-dimensional problemvia an exact canonical transformation that makes it amenable to DMRG calculations, yielding exactresults that fully incorporate the many-body physics. We find that a perturbative description of theproblem is not appropriate and cannot account for the slow decay of the correlations and the completelack of ferromagnetism. In addition, at some particular distances, the impurities decouple formingtheir own independent Kondo states. This can be predicted from the nodes of the Lindhard function.Our results indicate a possible route toward realizing dilute anti-ferromagnetism in phosphorene. Received: 19 September 2017, Accepted: 12 October 2017; Edited by: K. Hallberg; DOI: http://dx.doi.org/10.4279/PIP.090008 Cite as: A Allerdt, A E Feiguin, Papers in Physics 9, 090008 (2017

  16. Room-temperature antiferromagnetic memory resistor.

    Science.gov (United States)

    Marti, X; Fina, I; Frontera, C; Liu, Jian; Wadley, P; He, Q; Paull, R J; Clarkson, J D; Kudrnovský, J; Turek, I; Kuneš, J; Yi, D; Chu, J-H; Nelson, C T; You, L; Arenholz, E; Salahuddin, S; Fontcuberta, J; Jungwirth, T; Ramesh, R

    2014-04-01

    The bistability of ordered spin states in ferromagnets provides the basis for magnetic memory functionality. The latest generation of magnetic random access memories rely on an efficient approach in which magnetic fields are replaced by electrical means for writing and reading the information in ferromagnets. This concept may eventually reduce the sensitivity of ferromagnets to magnetic field perturbations to being a weakness for data retention and the ferromagnetic stray fields to an obstacle for high-density memory integration. Here we report a room-temperature bistable antiferromagnetic (AFM) memory that produces negligible stray fields and is insensitive to strong magnetic fields. We use a resistor made of a FeRh AFM, which orders ferromagnetically roughly 100 K above room temperature, and therefore allows us to set different collective directions for the Fe moments by applied magnetic field. On cooling to room temperature, AFM order sets in with the direction of the AFM moments predetermined by the field and moment direction in the high-temperature ferromagnetic state. For electrical reading, we use an AFM analogue of the anisotropic magnetoresistance. Our microscopic theory modelling confirms that this archetypical spintronic effect, discovered more than 150 years ago in ferromagnets, is also present in AFMs. Our work demonstrates the feasibility of fabricating room-temperature spintronic memories with AFMs, which in turn expands the base of available magnetic materials for devices with properties that cannot be achieved with ferromagnets.

  17. Quantum disordered phase in a doped antiferromagnet

    International Nuclear Information System (INIS)

    Kuebert, C.; Muramatsu, A.

    1995-01-01

    A quantitative description of the transition to a quantum disordered phase in a doped antiferromagnet is obtained for the long-wavelength limit of the spin-fermion model, which is given by the O(3) non-linear σ model, a free fermionic part and current-current interactions. By choosing local spin quantization axes for the fermionic spinor we show that the low-energy limit of the model is equivalent to a U(1) gauge theory, where both the bosonic and fermionic degrees of freedom are minimally coupled to a vector gauge field. Within a large-N expansion, the strength of the gauge fields is found to be determined by the gap in the spin-wave spectrum, which is dynamically generated. The explicit doping dependence of the spin-gap is determined as a function of the parameters of the original model. As a consequence of the above, the gauge-fields mediate a long-range interaction among dopant holes and S-1/2 magnetic excitations only in the quantum disordered phase. The possible bound-states in this regime correspond to charge-spin separation and pairing

  18. DINUCLEAR NICKEL(II PIVALATE WITH µ-AQUA AND DI-µ-PIVALATO BRIDGES SHOWING A FERROMAGNETIC INTERACTION

    Directory of Open Access Journals (Sweden)

    Masahiro Mikuriya

    2014-12-01

    Full Text Available Dinuclear nickel(II complex, [Ni2{O2CC(CH33}4(OH2{HO2CC(CH33}4] (1, was synthesized and characterized by elemental analysis, IR and UV-Vis-NIR spectroscopy, and temperature dependence of magnetic susceptibilities (4.5—300 K. Single-crystal X-ray crystallography revealed a dinuclear core with µ-aqua and di-µ-pivalato bridges having monodentate pivalato and monodentate pivalic acid molecules. Magnetic data analysis showed a ferromagnetic interactions between the two nickel atoms with g = 2.251, J = 2.78 cm−1, D = 3.75 cm–1, and tip = 184 x 10–6 cm3 mol–1; g = 2.253, J = 2.73 cm−1, D = –3.26 cm–1, and tip = 176 x 10–6 cm3 mol–1.

  19. Quantum transport behavior of Ni-based dinuclear complexes in presence of zigzag graphene nanoribbon as electrode

    Energy Technology Data Exchange (ETDEWEB)

    Sarkar, Sunandan; Pramanik, Anup; Sarkar, Pranab, E-mail: pranab.sarkar@visva-bharati.ac.in

    2016-10-20

    Highlights: • Quantum transport properties of some Ni-based dinuclear complexes are investigated. • The materials show various spin dependent properties like NDR, spin filtering, etc. • These are occurred by the influence of edge states of zGNR. • Proper tuning of these materials can alter these phenomena. - Abstract: Quantum transport properties of some Ni-based dinuclear complexes with different polydentate organic ligands have been studied by applying abinitio density functional theory along with nonequilibrium Green’s function formulations. It is demonstrated that these materials are capable of showing multifunctional spin dependent properties by the influence of edge states of zigzag edged graphene nanoribbons. The current–voltage characteristics of these materials show spin dependent negative differential resistance behavior, spin filtering effect, and also voltage rectifying property. Proper tuning of these materials can alter these effects which may be utilized in various spintronic devices.

  20. Dinuclear Silver(I) and Copper(II) Complexes of Hexadentate Macrocyclic Ligands Containing p-Xylyl Spacers

    DEFF Research Database (Denmark)

    McKenzie, Christine J.; Nielsen, Lars Preuss; Søtofte, Inger

    1998-01-01

    The cyclocondensation of terephthalic aldehyde with N,N-bis(3-aminopropyl)-methylamine in the presence of silver(I) gives the dinuclear tetramine Schiff base macrocyclic complex, [Ag2L1](NO3)2 (L1=7,22-N,N'-dimethyl-3,7,11,18, 22,26-hexaazatricyclo[26.2.21.18.213.16]-tetratricosa-2,11,13,15,1 7...

  1. A synthetic NO reduction cycle on a bis(pyrazolato)-bridged dinuclear ruthenium complex including photo-induced transformation.

    Science.gov (United States)

    Arikawa, Yasuhiro; Hiura, Junko; Tsuchii, Chika; Kodama, Mika; Matsumoto, Naoki; Umakoshi, Keisuke

    2018-05-17

    A synthetic NO reduction cycle (2NO + 2H+ + 2e- → N2O + H2O) on a dinuclear platform {(TpRu)2(μ-pz)2} (Tp = HB(pyrazol-1-yl)3) was achieved, where an unusual N-N coupling complex was included. Moreover, an interesting photo-induced conversion of the N-N coupling complex to an oxido-bridged complex was revealed.

  2. The role of the dinuclear system in the processes of nuclear fusion, quasi-fission, fission and cluster formation

    International Nuclear Information System (INIS)

    Volkov, V.V.

    1999-01-01

    The nuclear fusion, quasi-fission, fission and cluster formation in an excited nucleus are considered as the processes of the formation and evolution of the dinuclear system. This approach allows one to reveal new aspects of nuclear fusion, to show that quasi-fission plays an important role in nuclear reactions used to synthesise superheavy elements. A qualitative picture is given of the fission process of an excited nucleus and an important role of cluster formation in this process is shown

  3. Modeling Adsorption-Desorption Processes at the Intermolecular Interactions Level

    Science.gov (United States)

    Varfolomeeva, Vera V.; Terentev, Alexey V.

    2018-01-01

    Modeling of the surface adsorption and desorption processes, as well as the diffusion, are of considerable interest for the physical phenomenon under study in ground tests conditions. When imitating physical processes and phenomena, it is important to choose the correct parameters to describe the adsorption of gases and the formation of films on the structural materials surface. In the present research the adsorption-desorption processes on the gas-solid interface are modeled with allowance for diffusion. Approaches are proposed to describe the adsorbate distribution on the solid body surface at the intermolecular interactions level. The potentials of the intermolecular interaction of water-water, water-methane and methane-methane were used to adequately modeling the real physical and chemical processes. The energies calculated by the B3LYP/aug-cc-pVDZ method. Computational algorithms for determining the average molecule area in a dense monolayer, are considered here. Differences in modeling approaches are also given: that of the proposed in this work and the previously approved probabilistic cellular automaton (PCA) method. It has been shown that the main difference is due to certain limitations of the PCA method. The importance of accounting the intermolecular interactions via hydrogen bonding has been indicated. Further development of the adsorption-desorption processes modeling will allow to find the conditions for of surface processes regulation by means of quantity adsorbed molecules control. The proposed approach to representing the molecular system significantly shortens the calculation time in comparison with the use of atom-atom potentials. In the future, this will allow to modeling the multilayer adsorption at a reasonable computational cost.

  4. Interaction of dinuclear cadmium(II) 5-Cl-salicylaldehyde complexes with calf-thymus DNA

    Energy Technology Data Exchange (ETDEWEB)

    Ristovic, Maja Sumar [Department of General and Inorganic Chemistry, Faculty of Chemistry, Aristotle University of Thessaloniki, GR-54124 Thessaloniki (Greece); Faculty of Chemistry, University of Belgrade, Studenski Trg 12-16, Belgrade (Serbia); Zianna, Ariadni; Psomas, George; Hatzidimitriou, Antonios G. [Department of General and Inorganic Chemistry, Faculty of Chemistry, Aristotle University of Thessaloniki, GR-54124 Thessaloniki (Greece); Coutouli-Argyropoulou, Evdoxia [Department of Organic Chemistry and Biochemistry, Faculty of Chemistry, Aristotle University of Thessaloniki, GR-54124 Thessaloniki (Greece); Lalia-Kantouri, Maria, E-mail: lalia@chem.auth.gr [Department of General and Inorganic Chemistry, Faculty of Chemistry, Aristotle University of Thessaloniki, GR-54124 Thessaloniki (Greece)

    2016-04-01

    Five dinuclear Cd(II) complexes with the anion of 5-Cl-salicylaldehyde (5-Cl-saloH) were synthesized in the absence or presence of the α-diimines: 2,2′-bipyridine (bipy), 1,10-phenanthroline (phen), 2,9-dimethyl-1,10-phenanthroline (neoc) or 2,2′-dipyridylamine (dpamH) and characterized as [Cd(5-Cl-salo){sub 2}(CH{sub 3}OH)]{sub 2} (1), [Cd(5-Cl-salo){sub 2}(bipy)]{sub 2} (2), [Cd(5-Cl-salo){sub 2}(phen)]{sub 2} (3), [Cd(5-Cl-salo)(neoc)(ONO{sub 2})]{sub 2} (4) and [Cd(5-Cl-salo)(dpamΗ)(ONO{sub 2})]{sub 2} (5). The complexes were characterized by spectroscopic techniques (IR, UV‐vis, {sup 1}H-NMR and {sup 13}C–NMR), elemental analysis and molar conductivity measurements. The structures of four complexes (1–3 and 5) were determined by X-ray crystallography, providing all three possible coordination modes of the ligand 5-Cl-salicylaldehyde, i.e. bidentate or tridentate chelating and/or bridging mode. The complexes bind to calf-thymus (CT) DNA mainly by intercalation, as concluded by the viscosity measurements and present relatively high DNA-binding constants. The complexes exhibit significant ability to displace ethidium bromide (EB) from the EB-DNA complex, thus indirectly proving the intercalation as the most possible binding mode to CT DNA. - Graphical abstract: Cadmium complexes of the formulae [Cd(5-Cl-salo){sub 2}(CH{sub 3}OH)]{sub 2} and [Cd(5-Cl-salo){sub 2}(α-diimine)]{sub 2} or [Cd(5-Cl-salo)(α-diimine)(ONO{sub 2})]{sub 2} have been synthesized and characterized. The complexes bind tightly to CT DNA probably by intercalation competing with ethidium bromide for the intercalation site of DNA. - Highlights: • Synthesis of a series of dinuclear Cd complexes • The complexes characterized by diverse techniques. • The crystal structures of four complexes have been determined. • Intercalation is the most possible binding mode of the complexes to DNA. • The complexes compete with ethidium bromide for the DNA-intercalating sites.

  5. An approach to the intermolecular energy in pure liquids

    Directory of Open Access Journals (Sweden)

    GAbriel Hernández de la Torre

    2010-07-01

    Full Text Available Se propone un método para: estimar la energía potencial de repulsión de cualquier molécula central como una función de las densidades ortobáricas en líquidos puros no auto asociados; estimar los parámetros necesarios para calcular la energía de dispersión de London; calcular los números de coordinación promedio, distancias intermoleculares de interacción, diámetros moleculares y de grupos; en moléculas globulares, moléculas planas y parafinas normales.

  6. Identifying Two-Dimensional Z 2 Antiferromagnetic Topological Insulators

    Science.gov (United States)

    Bègue, F.; Pujol, P.; Ramazashvili, R.

    2018-01-01

    We revisit the question of whether a two-dimensional topological insulator may arise in a commensurate Néel antiferromagnet, where staggered magnetization breaks the symmetry with respect to both elementary translation and time reversal, but retains their product as a symmetry. In contrast to the so-called Z 2 topological insulators, an exhaustive characterization of antiferromagnetic topological phases with the help of topological invariants has been missing. We analyze a simple model of an antiferromagnetic topological insulator and chart its phase diagram, using a recently proposed criterion for centrosymmetric systems [13]. We then adapt two methods, originally designed for paramagnetic systems, and make antiferromagnetic topological phases manifest. The proposed methods apply far beyond the particular examples treated in this work, and admit straightforward generalization. We illustrate this by two examples of non-centrosymmetric systems, where no simple criteria have been known to identify topological phases. We also present, for some cases, an explicit construction of edge states in an antiferromagnetic topological insulator.

  7. Isothermal anisotropic magnetoresistance in antiferromagnetic metallic IrMn.

    Science.gov (United States)

    Galceran, R; Fina, I; Cisneros-Fernández, J; Bozzo, B; Frontera, C; López-Mir, L; Deniz, H; Park, K-W; Park, B-G; Balcells, Ll; Martí, X; Jungwirth, T; Martínez, B

    2016-10-20

    Antiferromagnetic spintronics is an emerging field; antiferromagnets can improve the functionalities of ferromagnets with higher response times, and having the information shielded against external magnetic field. Moreover, a large list of aniferromagnetic semiconductors and metals with Néel temperatures above room temperature exists. In the present manuscript, we persevere in the quest for the limits of how large can anisotropic magnetoresistance be in antiferromagnetic materials with very large spin-orbit coupling. We selected IrMn as a prime example of first-class moment (Mn) and spin-orbit (Ir) combination. Isothermal magnetotransport measurements in an antiferromagnetic-metal(IrMn)/ferromagnetic-insulator thin film bilayer have been performed. The metal/insulator structure with magnetic coupling between both layers allows the measurement of the modulation of the transport properties exclusively in the antiferromagnetic layer. Anisotropic magnetoresistance as large as 0.15% has been found, which is much larger than that for a bare IrMn layer. Interestingly, it has been observed that anisotropic magnetoresistance is strongly influenced by the field cooling conditions, signaling the dependence of the found response on the formation of domains at the magnetic ordering temperature.

  8. Quantitative analysis of intermolecular interactions in orthorhombic rubrene

    Directory of Open Access Journals (Sweden)

    Venkatesha R. Hathwar

    2015-09-01

    Full Text Available Rubrene is one of the most studied organic semiconductors to date due to its high charge carrier mobility which makes it a potentially applicable compound in modern electronic devices. Previous electronic device characterizations and first principles theoretical calculations assigned the semiconducting properties of rubrene to the presence of a large overlap of the extended π-conjugated core between molecules. We present here the electron density distribution in rubrene at 20 K and at 100 K obtained using a combination of high-resolution X-ray and neutron diffraction data. The topology of the electron density and energies of intermolecular interactions are studied quantitatively. Specifically, the presence of Cπ...Cπ interactions between neighbouring tetracene backbones of the rubrene molecules is experimentally confirmed from a topological analysis of the electron density, Non-Covalent Interaction (NCI analysis and the calculated interaction energy of molecular dimers. A significant contribution to the lattice energy of the crystal is provided by H—H interactions. The electron density features of H—H bonding, and the interaction energy of molecular dimers connected by H—H interaction clearly demonstrate an importance of these weak interactions in the stabilization of the crystal structure. The quantitative nature of the intermolecular interactions is virtually unchanged between 20 K and 100 K suggesting that any changes in carrier transport at these low temperatures would have a different origin. The obtained experimental results are further supported by theoretical calculations.

  9. Role of the antiferromagnetic bulk spins in exchange bias

    Energy Technology Data Exchange (ETDEWEB)

    Schuller, Ivan K. [Center for Advanced Nanoscience and Physics Department, University of California San Diego, La Jolla, CA 92093 (United States); Morales, Rafael, E-mail: rafael.morales@ehu.es [Department of Chemical-Physics & BCMaterials, University of the Basque Country UPV/EHU (Spain); IKERBASQUE, Basque Foundation for Science, 48011 Bilbao (Spain); Batlle, Xavier [Departament Física Fonamental and Institut de Nanociència i Nanotecnologia, Universitat de Barcelona, c/ Martí i Franqués s/n, 08028 Barcelona, Catalonia (Spain); Nowak, Ulrich [Department of Physics, University of Konstanz, 78464 Konstanz (Germany); Güntherodt, Gernot [Physics Institute (IIA), RWTH Aachen University, Campus RWTH-Melaten, 52074 Aachen (Germany)

    2016-10-15

    This “Critical Focused Issue” presents a brief review of experiments and models which describe the origin of exchange bias in epitaxial or textured ferromagnetic/antiferromagnetic bilayers. Evidence is presented which clearly indicates that inner, uncompensated, pinned moments in the bulk of the antiferromagnet (AFM) play a very important role in setting the magnitude of the exchange bias. A critical evaluation of the extensive literature in the field indicates that it is useful to think of this bulk, pinned uncompensated moments as a new type of a ferromagnet which has a low total moment, an ordering temperature given by the AFM Néel temperature, with parallel aligned moments randomly distributed on the regular AFM lattice. - Highlights: • We address the role of bulk antiferromagnetic spins in the exchange bias phenomenon. • Significant experiments on how bulk AFM spins determine exchange bias are highlighted. • We explain the model that accounts for experimental results.

  10. Vertex functions at finite momentum: Application to antiferromagnetic quantum criticality

    Science.gov (United States)

    Wölfle, Peter; Abrahams, Elihu

    2016-02-01

    We analyze the three-point vertex function that describes the coupling of fermionic particle-hole pairs in a metal to spin or charge fluctuations at nonzero momentum. We consider Ward identities, which connect two-particle vertex functions to the self-energy, in the framework of a Hubbard model. These are derived using conservation laws following from local symmetries. The generators considered are the spin density and particle density. It is shown that at certain antiferromagnetic critical points, where the quasiparticle effective mass is diverging, the vertex function describing the coupling of particle-hole pairs to the spin density Fourier component at the antiferromagnetic wave vector is also divergent. Then we give an explicit calculation of the irreducible vertex function for the case of three-dimensional antiferromagnetic fluctuations, and show that it is proportional to the diverging quasiparticle effective mass.

  11. Role of the antiferromagnetic bulk spins in exchange bias

    International Nuclear Information System (INIS)

    Schuller, Ivan K.; Morales, Rafael; Batlle, Xavier; Nowak, Ulrich; Güntherodt, Gernot

    2016-01-01

    This “Critical Focused Issue” presents a brief review of experiments and models which describe the origin of exchange bias in epitaxial or textured ferromagnetic/antiferromagnetic bilayers. Evidence is presented which clearly indicates that inner, uncompensated, pinned moments in the bulk of the antiferromagnet (AFM) play a very important role in setting the magnitude of the exchange bias. A critical evaluation of the extensive literature in the field indicates that it is useful to think of this bulk, pinned uncompensated moments as a new type of a ferromagnet which has a low total moment, an ordering temperature given by the AFM Néel temperature, with parallel aligned moments randomly distributed on the regular AFM lattice. - Highlights: • We address the role of bulk antiferromagnetic spins in the exchange bias phenomenon. • Significant experiments on how bulk AFM spins determine exchange bias are highlighted. • We explain the model that accounts for experimental results.

  12. Antiferromagnetic phase of the gapless semiconductor V3Al

    Science.gov (United States)

    Jamer, M. E.; Assaf, B. A.; Sterbinsky, G. E.; Arena, D.; Lewis, L. H.; Saúl, A. A.; Radtke, G.; Heiman, D.

    2015-03-01

    Discovering new antiferromagnetic (AF) compounds is at the forefront of developing future spintronic devices without fringing magnetic fields. The AF gapless semiconducting D 03 phase of V3Al was successfully synthesized via arc-melting and annealing. The AF properties were established through synchrotron measurements of the atom-specific magnetic moments, where the magnetic dichroism reveals large and oppositely oriented moments on individual V atoms. Density functional theory calculations confirmed the stability of a type G antiferromagnetism involving only two-thirds of the V atoms, while the remaining V atoms are nonmagnetic. Magnetization, x-ray diffraction, and transport measurements also support the antiferromagnetism. This archetypal gapless semiconductor may be considered as a cornerstone for future spintronic devices containing AF elements.

  13. Anti-ferromagnetic Heisenberg model on bilayer honeycomb

    International Nuclear Information System (INIS)

    Shoja, M.; Shahbazi, F.

    2012-01-01

    Recent experiment on spin-3/2 bilayer honeycomb lattice antiferromagnet Bi 3 Mn 4 O 12 (NO 3 ) shows a spin liquid behavior down to very low temperatures. This behavior can be ascribed to the frustration effect due to competitions between first and second nearest neighbour's antiferromagnet interaction. Motivated by the experiment, we study J 1 -J 2 Antiferromagnet Heisenberg model, using Mean field Theory. This calculation shows highly degenerate ground state. We also calculate the effect of second nearest neighbor through z direction and show these neighbors also increase frustration in these systems. Because of these degenerate ground state in these systems, spins can't find any ground state to be freeze in low temperatures. This behavior shows a novel spin liquid state down to very low temperatures.

  14. Mechanism of Water Oxidation Catalyzed by a Dinuclear Ruthenium Complex Bridged by Anthraquinone

    Directory of Open Access Journals (Sweden)

    Tohru Wada

    2017-02-01

    Full Text Available We synthesized 1,8-bis(2,2′:6′,2″-terpyrid-4′-ylanthraquinone (btpyaq as a new dimerizing ligand and determined its single crystal structure by X-ray analysis. The dinuclear Ruthenium complex [Ru2(µ-Cl(bpy2(btpyaq](BF43 ([3](BF43, bpy = 2,2′-bipyridine was used as a catalyst for water oxidation to oxygen with (NH42[Ce(NO36] as the oxidant (turnover numbers = 248. The initial reaction rate of oxygen evolution was directly proportional to the concentration of the catalyst and independent of the oxidant concentration. The cyclic voltammogram of [3](BF43 in water at pH 1.3 showed an irreversible catalytic current above +1.6 V (vs. SCE, with two quasi-reversible waves and one irreversible wave at E1/2 = +0.62, +0.82 V, and Epa = +1.13 V, respectively. UV-vis and Raman spectra of [3](BF43 with controlled-potential electrolysis at +1.40 V revealed that [Ru(IV=O O=Ru(IV]4+ is stable under electrolysis conditions. [Ru(III, Ru(II] species are recovered after dissociation of an oxygen molecule from the active species in the catalytic cycle. These results clearly indicate that an O–O bond is formed via [Ru(V=O O=Ru(IV]5+.

  15. Dinuclear Tetrapyrazolyl Palladium Complexes Exhibiting Facile Tandem Transfer Hydrogenation/Suzuki Coupling Reaction of Fluoroarylketone

    KAUST Repository

    Dehury, Niranjan

    2016-07-18

    Herein, we report an unprecedented example of dinuclear pyrazolyl-based Pd complexes exhibiting facile tandem catalysis for fluoroarylketone: Tetrapyrazolyl di-palladium complexes with varying Pd-Pd distances efficiently catalyze the tandem reaction involving transfer hydrogenation of fluoroarylketone to the corresponding alcohol and Suzuki-Miyaura cross coupling reaction of the resulting fluoroarylalcohol under moderate reaction conditions, to biaryl alcohol. The complex with the shortest Pd-Pd distance exhibits the highest tandem activity among its di-metallic analogues, and exceeds in terms of activity and selectivity the analogous mononuclear compound. The kinetics of the reaction indicates clearly that reductive transformation of haloarylketone into haloaryalcohol is the rate determining step in the tandem reaction. Interestingly while fluoroarylketone undergoes the multistep tandem catalysis, the chloro- and bromo-arylketones undergo only a single step C-C coupling reaction resulting in biarylketone as the final product. Unlike the pyrazole based Pd compounds, the precursor PdCl2 and the phosphine based relevant complexes (PPh3)2PdCl2 and (PPh3)4Pd are found to be unable to exhibit the tandem catalysis.

  16. Versatile deprotonated NHC: C,N-bridged dinuclear iridium and rhodium complexes

    Directory of Open Access Journals (Sweden)

    Albert Poater

    2016-01-01

    Full Text Available Bearing the versatility of N-heterocyclic carbene (NHC ligands, here density functional theory (DFT calculations unravel the capacity of coordination of a deprotonated NHC ligand (pNHC to generate a doubly C2,N3-bridged dinuclear complex. Here, in particular the discussion is based on the combination of the deprotonated 1-arylimidazol (aryl = mesityl (Mes with [M(cod(μ-Cl] (M = Ir, Rh generated two geometrical isomers of complex [M(cod{µ-C3H2N2(Mes-κC2,κN3}]2. The latter two isomers display conformations head-to-head (H-H and head-to-tail (H-T of CS and C2 symmetry, respectively. The isomerization from the H-H to the H-T conformation is feasible, whereas next substitutions of the cod ligand by CO first, and PMe3 later confirm the H-T coordination as the thermodynamically preferred. It is envisaged the exchange of the metal, from iridium to rhodium, confirming here the innocence of the nature of the metal for such arrangements of the bridging ligands.

  17. Spin waves in antiferromagnetic FeF2

    DEFF Research Database (Denmark)

    Hutchings, M T; Rainford, B.D.; Guggenheim, H J

    1970-01-01

    Spin-wave dispersion in antiferromagnetic FeF2 has been investigated by inelastic neutron scattering using a chopper time-of-flight spectrometer. The single mode observed has a relatively flat dispersion curve rising from 53 cm-1 at the zone centre to 79 cm-1 at the zone boundary. A spin Hamilton......Spin-wave dispersion in antiferromagnetic FeF2 has been investigated by inelastic neutron scattering using a chopper time-of-flight spectrometer. The single mode observed has a relatively flat dispersion curve rising from 53 cm-1 at the zone centre to 79 cm-1 at the zone boundary. A spin...

  18. Spin Hall magnetoresistance in antiferromagnet/normal metal bilayers

    KAUST Repository

    Manchon, Aurelien

    2017-01-01

    We investigate the emergence of spin Hall magnetoresistance in a magnetic bilayer composed of a normal metal adjacent to an antiferromagnet. Based on a recently derived drift diffusion equation, we show that the resistance of the bilayer depends on the relative angle between the direction transverse to the current flow and the Néel order parameter. While this effect presents striking similarities with the spin Hall magnetoresistance recently reported in ferromagnetic bilayers, its physical origin is attributed to the anisotropic spin relaxation of itinerant spins in the antiferromagnet.

  19. Magnetoresistive properties of non-uniform state of antiferromagnetic semiconductors

    International Nuclear Information System (INIS)

    Krivoruchko, V.N.

    1996-01-01

    The phenomenological model of magnetoresistive properties of magneto-non-single-phase state of alloyed magnetic semiconductors is considered using the concept derived for a description of magnetoresistive effects in layered and granular magnetic metals. By assuming that there exists a magneto-non-single state in the manganites having the perovskite structure, it is possible to describe, in the framework of above approach, large magnetoresistive effects of manganite phases with antiferromagnetic order and semiconductor-type conductivity as well as those with antiferromagnetic properties and metallic-type conductivity

  20. Direct measurements of intermolecular forces by chemical force microscopy

    Science.gov (United States)

    Vezenov, Dmitri Vitalievich

    1999-12-01

    Detailed description of intermolecular forces is key to understanding a wide range of phenomena from molecular recognition to materials failure. The unique features of atomic force microscopy (AFM) to make point contact force measurements with ultra high sensitivity and to generate spatial maps of surface topography and forces have been extended to include measurements between well-defined organic molecular groups. Chemical modification of AFM probes with self-assembled monolayers (SAMs) was used to make them sensitive to specific molecular interactions. This novel chemical force microscopy (CFM) technique was used to probe forces between different molecular groups in a range of environments (vacuum, organic liquids and aqueous solutions); measure surface energetics on a nanometer scale; determine pK values of the surface acid and base groups; measure forces to stretch and unbind a short synthetic DNA duplex and map the spatial distribution of specific functional groups and their ionization state. Studies of adhesion forces demonstrated the important contribution of hydrogen bonding to interactions between simple organic functionalities. The chemical identity of the tip and substrate surfaces as well as the medium had a dramatic effect on adhesion between model monolayers. A direct correlation between surface free energy and adhesion forces was established. The adhesion between epoxy polymer and model mixed SAMs varied with the amount of hydrogen bonding component in the monolayers. A consistent interpretation of CFM measurements in polar solvents was provided by contact mechanics models and intermolecular force components theory. Forces between tips and surfaces functionalized with SAMs terminating in acid or base groups depended on their ionization state. A novel method of force titration was introduced for highly local characterization of the pK's of surface functional groups. The pH-dependent changes in friction forces were exploited to map spatially the

  1. Structural modeling and intermolecular correlation of liquid chlorine dioxide

    International Nuclear Information System (INIS)

    Ogata, Norio; Hironori, Shimakura; Kawakita, Yukinobu; Ohara, Yukoji; Kohara, Shinji; Takeda, Shinichi

    2009-01-01

    Chlorine dioxide (ClO 2 ) is water-soluble yellow gas at room temperature. It has long been used as a disinfectant of tap water and various commodities owing to its strong oxidizing activity against various microbial proteins. The oxidizing activity is believed to be due to the presence of unpaired electron in its molecular orbital. Despite wealth of physicochemical studies of gaseous ClO 2 , little is known about liquid ClO 2 , especially about fine molecular structure and intermolecular interactions of liquid ClO 2 . The purpose of this study is to elucidate the fine structure and intermolecular orientations of ClO 2 molecules in its liquid state using a high-energy X-ray diffraction technique. The measurements of liquid ClO 2 were carried out at -50 to 0 degree Celsius using a two-axis diffractometer installed at the BL04B2 beamline in the third-generation synchrotron radiation facility SPring-8 (Hyogo, Japan). The incident X-ray beamline was 113.4 keV in energy and 0.1093 Armstrong in wavelength from a Si(111) monochromator with the third harmonic reflection. Liquid ClO 2 held in a quartz capillary tube was placed in a temperature-controlled vacuum chamber. We obtained a structure factor S(Q) to a range of Q = 0.3-30 Amstrong -1 and a pair distribution function g(r) upon Fourier transform of the S(Q). The total g(r) showed peaks at 1.46, 2.08, 2.48, 3.16 and 4.24 Armstrong. From intramolecular bond lengths of 1.46 Armstrong for Cl-O and 2.48 Armstrong for O-O, O-Cl-O bond angle was estimated to be 116.1 degrees. Peaks at 3.16 and 4.24 Armstrong in the total g(r) strongly indicate presence of specific intermolecular orientations of ClO 2 molecules that are distinct from those observed as a dimer in the solid phase ClO 2 . This view was further supported by molecular simulation using a reverse Monte Carlo method (RMC). (author)

  2. Symmetry in the polarization expansion for intermolecular forces

    International Nuclear Information System (INIS)

    Chipman, D.M.; Hirschfelder, J.O.

    1980-01-01

    In the usual polarization expansion for intermolecular forces, exchange effects that determine the separations of energy levels within the manifold of interacting states are ignored. Previous low order calculations on simple physical systems have indicated that these exchange terms can be described reasonably well by an appropriate ad hoc symmetrization of the polarization wave function (the SYM-P method). But theoretical considerations suggest that the SYM-P method should be good for only one of the interacting states and not for the others in the manifold. Here this long standing apparent conflict between theoretical expectations and actual results is explained by consideration of a simple model system in which the relevant equations can be solved exactly. It is concluded that while the SYM-P method is potentially exact for only one of the interacting states, it may provide good approximations to the other states of the manifold in the case of large separations of the interacting subsystems

  3. Testing intermolecular potential functions using transport property data

    International Nuclear Information System (INIS)

    Clifford, A.A.; Dickinson, E.; Gray, P.; Scott, A.C.

    1975-01-01

    The viscosity of hydrogen has been measured at eight temperatures from 273 to 1060K, using a capillary-flow viscometer. The results have been used to test the repulsive part of a recently formulated H 2 /H 2 intermolecular potential function, obtained from molecular-beam measurements. Agreement between the experimental and predicted values for viscosity is within 3.5%, which corresponds approximately to the combined quoted uncertainties in the two sets of data. However, if the value of the distance parameter of the potential is reduced by about 1.5%, the agreement obtained is within 0.75% over the whole temperature range. This modified potential function gives better agreement with the available higher temperature viscosities and second virial coefficients. (author)

  4. Excitations in a Two-Dimensional Random Antiferromagnet

    DEFF Research Database (Denmark)

    Birgeneau, R. J.; Walker, L. R.; Guggenheim, H. J.

    1975-01-01

    Inelastic neutron scattering studies of the magnetic excitations in the planar Heisenberg random antiferromagnet Rb2Mn0.5Ni0.5F4 at 7K are reported. Two well-defined bands of excitations are observed. A simple mean crystal model is found to predict accurately the measured dispersion relations using...

  5. Observation of Antiferromagnetic Resonance in an Organic Superconductor

    DEFF Research Database (Denmark)

    Torrance, J. B.; Pedersen, H. J.; Bechgaard, K.

    1982-01-01

    Anomalous microwave absorption has been observed in the organic superconductor TMTSF2AsF6 (TMTSF: tetramethyltetraselenafulvalene) below its metal-nonmetal transition near 12 K. This absorption is unambiguously identified as antiferromagnetic resonance by the excellent agreement between a spin...

  6. Static and dynamic behaviour of antiferromagnetic linear chains

    International Nuclear Information System (INIS)

    Henkens, L.S.J.M.

    1977-01-01

    This thesis deals with an experimental study of the static and dynamic behaviour of s=1/2 heisenberg antiferromagnetic linear chains in the temperature range of 0,05K 4 , CuSeO 4 .5H 2 O, and CuBeF 4 .5H 2 O, all of which are isomorphic salts

  7. Antiferromagnetic ground state in NpCoGe

    Czech Academy of Sciences Publication Activity Database

    Colineau, E.; Griveau, J.C.; Eloirdi, R.; Gaczyński, P.; Khmelevskyi, S.; Shick, Alexander; Caciuffo, R.

    2014-01-01

    Roč. 89, č. 11 (2014), "115135-1"-"115135-11" ISSN 1098-0121 R&D Projects: GA ČR(CZ) GAP204/10/0330 Institutional support: RVO:68378271 Keywords : neptunium * anti-ferromagnetism * quantum critical phenomena Subject RIV: BM - Solid Matter Physics ; Magnetism Impact factor: 3.736, year: 2014

  8. On the magnetism of Heisenberg double-layer antiferromagnets

    International Nuclear Information System (INIS)

    Uijen, C.M.J. van.

    1980-01-01

    The author investigates the sublattice magnetization and the susceptibility of the double-layer Heisenberg antiferromagnet K 3 M 2 F 7 by employing the techniques of elastic and quasi-elastic critical magnetic scattering of neutrons. (G.T.H.)

  9. 235U NMR study of the itinerant antiferromagnet USb2

    International Nuclear Information System (INIS)

    Kato, Harukazu; Sakai, Hironori; Ikushima, Kenji; Kambe, Shinsaku; Tokunaga, Yo; Aoki, Dai; Haga, Yoshinori; O-bar nuki, Yoshichika; Yasuoka, Hiroshi; Walstedt, Russell E.

    2005-01-01

    We have succeeded in resolving a 235 U antiferromagnetic nuclear magnetic resonance (AFNMR) signal using 235 U-enriched samples of USb 2 . The uranium hyperfine field and coupling constant estimated for this compound are consistent with those from other experiments. This is the first reported observation of 235 U NMR in conducting host material

  10. NdRhSn: A ferromagnet with an antiferromagnetic precursor

    Czech Academy of Sciences Publication Activity Database

    Mihalik, M.; Prokleška, J.; Kamarád, Jiří; Prokeš, K.; Isnard, O.; McIntyre, G. J.; Dönni, A.; Yoshii, S.; Kitazawa, H.; Sechovský, V.; de Boer, F.R.

    2011-01-01

    Roč. 83, č. 10 (2011), "104403-1"-"104403-10" ISSN 1098-0121 R&D Projects: GA ČR GA202/09/1027 Institutional research plan: CEZ:AV0Z10100521 Keywords : NdRhSn * ferromagnet * antiferromagnetic precursor Subject RIV: BM - Solid Matter Physics ; Magnetism Impact factor: 3.691, year: 2011

  11. Dynamics of an inhomogeneous anisotropic antiferromagnetic spin chain

    International Nuclear Information System (INIS)

    Daniel, M.; Amuda, R.

    1994-11-01

    We investigate the nonlinear spin excitations in the two sublattice model of a one dimensional classical continuum Heisenberg inhomogeneous antiferromagnetic spin chain. The dynamics of the inhomogeneous chain reduces to that of its homogeneous counterpart when the inhomogeneity assumes a particular form. Apart from the usual twists and pulses, we obtain some planar configurations representing the nonlinear dynamics of spins. (author). 12 refs

  12. Ferro- and antiferro-magnetism in (Np, Pu)BC

    Czech Academy of Sciences Publication Activity Database

    Klimczuk, T.; Shick, Alexander; Kozub, Agnieszka L.; Griveau, J.C.; Colineau, E.; Falmbigl, M.; Wastin, F.; Rogl, P.

    2015-01-01

    Roč. 3, č. 4 (2015), "041803-1"-"041803-9" ISSN 2166-532X R&D Projects: GA ČR GA15-07172S Institutional support: RVO:68378271 Keywords : ferromagetism * antiferromagnetism * magnetic anisotropy * strong electron correlations * spin-orbit coupling Subject RIV: BM - Solid Matter Physics ; Magnetism Impact factor: 4.323, year: 2015

  13. DFT description of the magnetic properties and electron localization in dinuclear di-mu-oxo-bridged manganese complexes.

    Science.gov (United States)

    Barone, Vincenzo; Bencini, Alessandro; Gatteschi, Dante; Totti, Federico

    2002-11-04

    Density functional theory (DFT) was applied to describe the magnetic and electron-transfer properties of dinuclear systems containing the [MnO2Mn]n+ core, with n=0,1,2,3,4. The calculation of the potential energy surfaces (PESs) of the mixed-valence species (n=1,3) allowed the classification of these systems according to the extent of valence localization as Class II compounds, in the Robin-Day classification scheme. The fundamental frequencies corresponding to the asymmetric breathing vibration were also computed.

  14. Systematic study on intermolecular valence-band dispersion in molecular crystalline films

    International Nuclear Information System (INIS)

    Yamane, Hiroyuki; Kosugi, Nobuhiro

    2015-01-01

    Highlights: • Intermolecular valence-band dispersion of crystalline films of phthalocyanines. • Intermolecular transfer integral versus lattice constant. • Site-specific intermolecular interaction and resultant valence-band dispersion. • Band narrowing effect induced by elevated temperature. - Abstract: Functionalities of organic semiconductors are governed not only by individual properties of constituent molecules but also by solid-state electronic states near the Fermi level such as frontier molecular orbitals, depending on weak intermolecular interactions in various conformations. The individual molecular property has been widely investigated in detail; on the other hand, the weak intermolecular interaction is difficult to investigate precisely due to the presence of the structural and thermal energy broadenings in organic solids. Here we show quite small but essential intermolecular valence band dispersions and their temperature dependence of sub-0.1-eV scale in crystalline films of metal phthalocyanines (H_2Pc, ZnPc, CoPc, MnPc, and F_1_6ZnPc) by using angle-resolved photoemission spectroscopy (ARPES) with synchrotron radiation. The observed bands show intermolecular and site dependent dispersion widths, phases, and periodicities, for different chemical substitution of terminal groups and central metals in the phthalocyanine molecule. The precise and systematic band-dispersion measurement would be a credible approach toward the comprehensive understanding of intermolecular interactions and resultant charge transport properties as well as their tuning by substituents in organic molecular systems.

  15. Deprotonation induced ligand-to-metal electron transfer: Synthesis of a mixed-valence Rh(-I,I) dinuclear compound and its reaction with dioxygen

    NARCIS (Netherlands)

    Tejel, C.; Ciriano, M.A.; del Río, M.P.; van den Bruele, F.J.; Hetterscheid, D.G.H.; Tsichlis i Spithas, N.; de Bruin, B.

    2008-01-01

    Treatment of bis(2-picolyl)amine (bpa) with [{Rh(nbd)(mu-OMe))(2)] leads to unexpected and unique redox asymmetric dinuclear Rh-I, Rh+I complex [{Rh(ndb)}(2)(bpa-2H)] (2) with a pi-coordinating imine bound to a tetrahedral low valent rhodate(-I). Mono-oxygenation of the deprotonated bpa ligand in 2

  16. Mono and dinuclear rhodium, iridium and ruthenium complexes containing chelating 2,2´-bipyrimidine ligands: Synthesis, molecular structure, electrochemistry and catalytic properties

    Czech Academy of Sciences Publication Activity Database

    Govindaswamy, P.; Canivet, J.; Therrien, B.; Süss-Fink, G.; Štěpnička, P.; Ludvík, Jiří

    2007-01-01

    Roč. 692, č. 17 (2007), s. 3664-3675 ISSN 0022-328X R&D Projects: GA MŠk(CZ) LC06070 Institutional research plan: CEZ:AV0Z40400503 Keywords : arene ligands * electrochemistry * dinuclear complexes * transfer hydrogenation Subject RIV: CG - Electrochemistry Impact factor: 2.168, year: 2007

  17. A novel dinuclear Ru(II) complex having a bridging ligand of a rigid and extended structure. Incorporation of an anthraquinone unit and efficient emission quenching

    International Nuclear Information System (INIS)

    Mishra, L.; Choi, Chang-Shik; Araki, Koji

    1997-01-01

    Dinuclear Ru(II) complex having extended conjugation within the bridging ligand was prepared by coupling of the Ru(II) polypyridyl complex having a benzoyl-substituted phenazine unit with diaminoanthraquinone in one step, in which emission from the excited Ru(II) center was efficiently quenched through the anthraquinone unit. (author)

  18. Antiferromagnetic exchange coupling measurements on single Co clusters

    Science.gov (United States)

    Wernsdorfer, W.; Leroy, D.; Portemont, C.; Brenac, A.; Morel, R.; Notin, L.; Mailly, D.

    2009-03-01

    We report on single-cluster measurements of the angular dependence of the low-temperature ferromagnetic core magnetization switching field in exchange-coupled Co/CoO core-shell clusters (4 nm) using a micro-bridge DC superconducting quantum interference device (μ-SQUID). It is observed that the coupling with the antiferromagnetic shell induces modification in the switching field for clusters with intrinsic uniaxial anisotropy depending on the direction of the magnetic field applied during the cooling. Using a modified Stoner-Wohlfarth model, it is shown that the core interacts with two weakly coupled and asymmetrical antiferromagnetic sublattices. Ref.: C. Portemont, R. Morel, W. Wernsdorfer, D. Mailly, A. Brenac, and L. Notin, Phys. Rev. B 78, 144415 (2008)

  19. Soft modes in the easy plane pyrochlore antiferromagnet

    International Nuclear Information System (INIS)

    Champion, J D M; Holdsworth, P C W

    2004-01-01

    Thermal fluctuations lift the high ground state degeneracy of the classical nearest neighbour pyrochlore antiferromagnet, with easy plane anisotropy, giving a first-order phase transition to a long range ordered state. We show, from spin wave analysis and numerical simulation, that even below this transition a continuous manifold of states, of dimension N 2/3 , exist (N is the number of degrees of freedom). As the temperature goes to zero a further 'order by disorder' selection is made from this manifold. The pyrochlore antiferromagnet Er 2 Ti 2 O 7 is believed to have an easy plane anisotropy and is reported to have the same magnetic structure. This is perhaps surprising, given that the dipole interaction lifts the degeneracy of the classical model in favour of a different structure. We interpret our results in the light of these facts

  20. Polyelectrolyte brushes in mixed ionic medium studied via intermolecular forces

    Science.gov (United States)

    Farina, Robert; Laugel, Nicolas; Pincus, Philip; Tirrell, Matthew

    2011-03-01

    The vast uses and applications of polyelectrolyte brushes make them an attractive field of research especially with the growing interest in responsive materials. Polymers which respond via changes in temperature, pH, and ionic strength are increasingly being used for applications in drug delivery, chemical gating, etc. When polyelectrolyte brushes are found in either nature (e.g., surfaces of cartilage and mammalian lung interiors) or commercially (e.g., skin care products, shampoo, and surfaces of medical devices) they are always surrounded by mixed ionic medium. This makes the study of these brushes in varying ionic environments extremely relevant for both current and future potential applications. The polyelectrolyte brushes in this work are diblock co-polymers of poly-styrene sulfonate (N=420) and poly-t-butyl styrene (N=20) which tethers to a hydrophobic surface allowing for a purely thermodynamic study of the polyelectrolyte chains. Intermolecular forces between two brushes are measured using the SFA. As multi-valent concentrations are increased, the brushes collapse internally and form strong adhesion between one another after contact (properties not seen in a purely mono-valent environment).

  1. Intermolecular Interactions in Ternary Glycerol–Sample–H2O

    DEFF Research Database (Denmark)

    Westh, Peter; Rasmussen, Erik Lumby; Koga, Yoshikata

    2011-01-01

    We studied the intermolecular interactions in ternary glycerol (Gly)–sample (S)–H2O systems at 25 °C. By measuring the excess partial molar enthalpy of Gly, HGlyEHEGly, we evaluated the Gly–Gly enthalpic interaction, HGly-GlyEHEGly--Gly, in the presence of various samples (S). For S, tert...... little effect on HGly-GlyEHEGly--Gly. This contrasts with our earlier studies on 1P–S–H2O in that Na+, F− and Cl− are found as hydration centers from the induced changes on HIP-IPEHEIP--IP in the presence of S, while Br−, I−, and SCN− are found to act as hydrophiles. In comparison with the Hofmeister...... ranking of these ions, the kosmotropes are hydration centers and the more kosmotropic the higher the hydration number, consistent with the original Hofmeister’s concept of “H2O withdrawing power.” Br−, I− and SCN−, on the other hand, acted as hydrophiles and the more chaotropic they are the more...

  2. Localized-overlap approach to calculations of intermolecular interactions

    Science.gov (United States)

    Rob, Fazle

    Symmetry-adapted perturbation theory (SAPT) based on the density functional theory (DFT) description of the monomers [SAPT(DFT)] is one of the most robust tools for computing intermolecular interaction energies. Currently, one can use the SAPT(DFT) method to calculate interaction energies of dimers consisting of about a hundred atoms. To remove the methodological and technical limits and extend the size of the systems that can be calculated with the method, a novel approach has been proposed that redefines the electron densities and polarizabilities in a localized way. In the new method, accurate but computationally expensive quantum-chemical calculations are only applied for the regions where it is necessary and for other regions, where overlap effects of the wave functions are negligible, inexpensive asymptotic techniques are used. Unlike other hybrid methods, this new approach is mathematically rigorous. The main benefit of this method is that with the increasing size of the system the calculation scales linearly and, therefore, this approach will be denoted as local-overlap SAPT(DFT) or LSAPT(DFT). As a byproduct of developing LSAPT(DFT), some important problems concerning distributed molecular response, in particular, the unphysical charge-flow terms were eliminated. Additionally, to illustrate the capabilities of SAPT(DFT), a potential energy function has been developed for an energetic molecular crystal of 1,1-diamino-2,2-dinitroethylene (FOX-7), where an excellent agreement with the experimental data has been found.

  3. The origins of the directionality of noncovalent intermolecular interactions.

    Science.gov (United States)

    Wang, Changwei; Guan, Liangyu; Danovich, David; Shaik, Sason; Mo, Yirong

    2016-01-05

    The recent σ-hole concept emphasizes the contribution of electrostatic attraction to noncovalent bonds, and implies that the electrostatic force has an angular dependency. Here a set of clusters, which includes hydrogen bonding, halogen bonding, chalcogen bonding, and pnicogen bonding systems, is investigated to probe the magnitude of covalency and its contribution to the directionality in noncovalent bonding. The study is based on the block-localized wavefunction (BLW) method that decomposes the binding energy into the steric and the charge transfer (CT) (hyperconjugation) contributions. One unique feature of the BLW method is its capability to derive optimal geometries with only steric effect taken into account, while excluding the CT interaction. The results reveal that the overall steric energy exhibits angular dependency notably in halogen bonding, chalcogen bonding, and pnicogen bonding systems. Turning on the CT interactions further shortens the intermolecular distances. This bond shortening enhances the Pauli repulsion, which in turn offsets the electrostatic attraction, such that in the final sum, the contribution of the steric effect to bonding is diminished, leaving the CT to dominate the binding energy. In several other systems particularly hydrogen bonding systems, the steric effect nevertheless still plays the major role whereas the CT interaction is minor. However, in all cases, the CT exhibits strong directionality, suggesting that the linearity or near linearity of noncovalent bonds is largely governed by the charge-transfer interaction whose magnitude determines the covalency in noncovalent bonds. © 2015 Wiley Periodicals, Inc.

  4. Ligand-bridged dinuclear cyclometalated Ir(III) complexes: from metallamacrocycles to discrete dimers.

    Science.gov (United States)

    Chandrasekhar, Vadapalli; Hajra, Tanima; Bera, Jitendra K; Rahaman, S M Wahidur; Satumtira, Nisa; Elbjeirami, Oussama; Omary, Mohammad A

    2012-02-06

    Metallamacrocycles 1, 2, and 3 of the general formula [{Ir(ppy)(2)}(2)(μ-BL)(2)](OTf)(2) (ppyH = 2-phenyl pyridine; BL = 1,2-bis(4-pyridyl)ethane (bpa) (1), 1,3-bis(4-pyridyl)propane (bpp) (2), and trans-1,2-bis(4-pyridyl)ethylene (bpe) (3)) have been synthesized by the reaction of [{(ppy)(2)Ir}(2)(μ-Cl)(2)], first with AgOTf to effect dechlorination and later with various bridging ligands. Open-frame dimers [{Ir(ppy)(2)}(2)(μ-BL)](OTf)(2) were obtained in a similar manner by utilizing N,N'-bis(2-pyridyl)methylene-hydrazine (abp) and N,N'-(bis(2-pyridyl)formylidene)ethane-1,2-diamine (bpfd) (for compounds 4 and 5, respectively) as bridging ligands. Molecular structures of 1, 3, 4, and 5 were established by X-ray crystallography. Cyclic voltammetry experiments reveal weakly interacting "Ir(ppy)(2)" units bridged by ethylene-linked bpe ligand in 3; on the contrary the metal centers are electronically isolated in 1 and 2 where the bridging ligands are based on ethane and propane linkers. The dimer 4 exhibits two accessible reversible reduction couples separated by 570 mV indicating the stability of the one-electron reduced species located on the diimine-based bridge abp. The "Ir(ppy)(2)" units in compound 5 are noninteracting as the electronic conduit is truncated by the ethane spacer in the bpfd bridge. The dinuclear compounds 1-5 show ligand centered (LC) transitions involving ppy ligands and mixed metal to ligand/ligand to ligand charge transfer (MLCT/LLCT) transitions involving both the cyclometalating ppy and bridging ligands (BL) in the UV-vis spectra. For the conjugated bridge bpe in compound 3 and abp in compound 4, the lowest-energy charge-transfer absorptions are red-shifted with enhanced intensity. In accordance with their similar electronic structures, compounds 1 and 2 exhibit identical emissions. The presence of vibronic structures in these compounds indicates a predominantly (3)LC excited states. On the contrary, broad and unstructured

  5. Insights into the Halogen Oxidative Addition Reaction to Dinuclear Gold(I) Di(NHC) Complexes

    KAUST Repository

    Baron, Marco

    2016-06-14

    Gold(I) dicarbene complexes [Au2(MeIm-Y-ImMe)2](PF6)2(Y=CH2(1), (CH2)2(2), (CH2)4(4), MeIm=1-methylimidazol-2-ylidene) react with iodine to give the mixed-valence complex [Au(MeIm-CH2-ImMe)2AuI2](PF6)2(1 aI) and the gold(III) complexes [Au2I4(MeIm-Y-ImMe)2](PF6)2(2 cIand 4 cI). Reaction of complexes 1 and 2 with an excess of ICl allows the isolation of the tetrachloro gold(III) complexes [Au2Cl4(MeIm-CH2-ImMe)2](PF6)2(1 cCl) and [Au2Cl4(MeIm-(CH2)2-ImMe)2](Cl)2(2 cCl-Cl) (as main product); remarkably in the case of complex 2, the X-ray molecular structure of the crystals also shows the presence of I-Au-Cl mixed-sphere coordination. The same type of coordination has been observed in the main product of the reaction of complexes 3 or 4 with ICl. The study of the reactivity towards the oxidative addition of halogens to a large series of dinuclear bis(dicarbene) gold(I) complexes has been extended and reviewed. The complexes react with Cl2, Br2and I2to give the successive formation of the mixed-valence gold(I)/gold(III) n aXand gold(III) n cX(excluding compound 1 cI) complexes. However, complex 3 affords with Cl2and Br2the gold(II) complex 3 bX[Au2X2(MeIm-(CH2)3-ImMe)2](PF6)2(X=Cl, Br), which is the predominant species over compound 3 cXeven in the presence of free halogen. The observed different relative stabilities of the oxidised complexes of compounds 1 and 3 have also been confirmed by DFT calculations. © 2016 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim.

  6. Antiferromagnetic ordering of Er2NiSi3 compound

    International Nuclear Information System (INIS)

    Pakhira, Santanu; Mazumdar, Chandan; Ranganathan, R.

    2014-01-01

    Ternary intermetallics of the stoichiometric composition R 2 TX 3 , where, R = rare earth element, T = d-electron transition metal and X= p-electron element, crystallizes in hexagonal A1B 2 type crystal structure with space group P6/mmm. We report here the synthesis and basic magnetic properties of the compound Er 2 NiSi 3 . Paramagnetic to antiferromagnetic phase change occurs below 5.4 K for this compound. (author)

  7. Magnetization behavior of nanocrystalline systems combining ferromagnetic and antiferromagnetic phases

    Energy Technology Data Exchange (ETDEWEB)

    Loeffler, J.; Wagner, W.; Svygenhoven, H. van [Paul Scherrer Inst. (PSI), Villigen (Switzerland); Meier, J.; Doudin, B.; Ansermet, J.P. [Ecole Polytechnique Federale, Lausanne (Switzerland)

    1997-09-01

    The magnetic properties of nanostructured materials on the basis of Fe and Ni have been investigated with a SQUID magnetometer, complementary to the small-angle neutron scattering study reported in the same volume. Measurements of the coercive field in a temperature range from 5 to 300 K confirm the validity of the random anisotropy model for our nanostructured systems. Furthermore, we obtain information about the presence and distribution of the antiferromagnetic oxides, joining the ferromagnetic grains. (author) 2 figs., 3 refs.

  8. Spintronic materials and devices based on antiferromagnetic metals

    OpenAIRE

    Wang, Y.Y.; Song, C.; Zhang, J.Y.; Pan, F.

    2017-01-01

    In this paper, we review our recent experimental developments on antiferromagnet (AFM) spintronics mainly comprising Mn-based noncollinear AFM metals. IrMn-based tunnel junctions and Hall devices have been investigated to explore the manipulation of AFM moments by magnetic fields, ferromagnetic materials and electric fields. Room-temperature tunneling anisotropic magnetoresistance based on IrMn as well as FeMn has been successfully achieved, and electrical control of the AFM exchange spring i...

  9. Highly tunable perpendicularly magnetized synthetic antiferromagnets for biotechnology applications

    OpenAIRE

    Vemulkar, T; Mansell, Rhodri; Petit, Dorothee Celine; Cowburn, Russell Paul; Lesniak, MS

    2015-01-01

    Magnetic micro and nanoparticles are increasingly used in biotechnological applications due to the ability to control their behavior through an externally applied field. We demonstrate the fabrication of particles made from ultrathin perpendicularly magnetized CoFeB/Pt layers with antiferromagnetic interlayer coupling. The particles are characterized by zero moment at remanence, low susceptibility at low fields, and a large saturated moment created by the stacking of the basic coupled bilayer...

  10. Magnetization behavior of nanocrystalline systems combining ferromagnetic and antiferromagnetic phases

    International Nuclear Information System (INIS)

    Loeffler, J.; Wagner, W.; Svygenhoven, H. van; Meier, J.; Doudin, B.; Ansermet, J.P.

    1997-01-01

    The magnetic properties of nanostructured materials on the basis of Fe and Ni have been investigated with a SQUID magnetometer, complementary to the small-angle neutron scattering study reported in the same volume. Measurements of the coercive field in a temperature range from 5 to 300 K confirm the validity of the random anisotropy model for our nanostructured systems. Furthermore, we obtain information about the presence and distribution of the antiferromagnetic oxides, joining the ferromagnetic grains. (author) 2 figs., 3 refs

  11. Polarized Neutron Reflectivity Simulation of Ferromagnet/ Antiferromagnet Thin Films

    Energy Technology Data Exchange (ETDEWEB)

    Kim, Ki Yeon; Lee, Jeong Soo

    2008-02-15

    This report investigates the current simulating and fitting programs capable of calculating the polarized neutron reflectivity of the exchange-biased ferromagnet/antiferromagnet magnetic thin films. The adequate programs are selected depending on whether nonspin flip and spin flip reflectivities of magnetic thin films and good user interface are available or not. The exchange-biased systems such as Fe/Cr, Co/CoO, CoFe/IrMn/Py thin films have been simulated successfully with selected programs.

  12. High-field spin dynamics of antiferromagnetic quantum spin chains

    DEFF Research Database (Denmark)

    Enderle, M.; Regnault, L.P.; Broholm, C.

    2000-01-01

    present recent work on the high-field spin dynamics of the S = I antiferromagnetic Heisenberg chains NENP (Haldane ground state) and CsNiCl3 (quasi-1D HAF close to the quantum critical point), the uniform S = 1/2 chain CTS, and the spin-Peierls system CuGeO3. (C) 2000 Elsevier Science B,V. All rights...

  13. Fractional excitations in the square-lattice quantum antiferromagnet

    DEFF Research Database (Denmark)

    Piazza, B. Dalla; Mourigal, M.; Christensen, Niels Bech

    2015-01-01

    -projected trial wavefunctions. The excitation continuum is accounted for by the existence of spatially extended pairs of fractional S=1/2 quasiparticles, 2D analogues of 1D spinons. Away from the anomalous wavevector, these fractional excitations are bound and form conventional magnons. Our results establish...... the existence of fractional quasiparticles in the high-energy spectrum of a quasi-two-dimensional antiferromagnet, even in the absence of frustration....

  14. Long range anti-ferromagnetic spin model for prebiotic evolution

    International Nuclear Information System (INIS)

    Nokura, Kazuo

    2003-01-01

    I propose and discuss a fitness function for one-dimensional binary monomer sequences of macromolecules for prebiotic evolution. The fitness function is defined by the free energy of polymers in the high temperature random coil phase. With repulsive interactions among the same kind of monomers, the free energy in the high temperature limit becomes the energy function of the one-dimensional long range anti-ferromagnetic spin model, which is shown to have a dynamical phase transition and glassy states

  15. Superconductivity and antiferromagnetism in heavy-electron systems

    International Nuclear Information System (INIS)

    Konno, R.; Ueda, K.

    1989-01-01

    Superconductivity and antiferromagnetism in heavy-electron systems are investigated from a general point of view. First we classify superconducting states in a simple cubic lattice, a body-centered tetragonal lattice, and a hexagonal close-packed lattice, having URu 2 Si 2 and UPt 3 in mind. For that purpose we take an approach to treat the effective couplings in real space. The approach is convenient to discuss the relation between the nature of fluctuations in the system and the superconducting states. When we assume that the antiferromagnetic fluctuations reported by neutron experiments are dominant, the most promising are some of the anisotropic singlet states and there remains the possibility for some triplet states too. Then we discuss the coupling between the two order parameters based on a Ginzburg-Landau theory. We derive a general expression of the coupling term. It is pointed out that the coupling constant can be large in heavy-electron systems. The general trend of the coexistence of the superconductivity and antiferromagnetism is discussed, and it is shown that the anisotropic states are generally more favorable to the coexistence than the conventional isotropic singlet. Experimental data of URu 2 Si 2 and UPt 3 are analyzed by the Ginzburg-Landau theory. According to the analysis URu 2 Si 2 has a small coupling constant and a large condensation energy of the antiferromagnetism. On the other hand, UPt 3 has a large coupling constant and a small condensation energy. It means that the specific-heat anomaly at T N should be small in UPt 3 and its superconductivity is easily destroyed when a large moment is formed

  16. Isothermal anisotropic magnetoresistance in antiferromagnetic metallic IrMn

    Czech Academy of Sciences Publication Activity Database

    Galceran, R.; Fina, I.; Cisneros-Fernandez, J.; Bozzo, B.; Frontera, C.; Lopez-Mir, L.; Deniz, H.; Park, K.W.; Park, B.G.; Balcells, J.; Martí, Xavier; Jungwirth, Tomáš; Martínez, B.

    2016-01-01

    Roč. 6, Oct (2016), 1-6, č. článku 35471. ISSN 2045-2322 R&D Projects: GA MŠk LM2015087; GA ČR GB14-37427G EU Projects: European Commission(XE) 268066 - 0MSPIN Institutional support: RVO:68378271 Keywords : antiferromagnets * spintronics * magnetoresistance Subject RIV: BM - Solid Matter Physics ; Magnetism Impact factor: 4.259, year: 2016

  17. Antiferromagnetism in reduced YBa2Cu3O6+x

    International Nuclear Information System (INIS)

    Casalta, H.; Schleger, P.; Montfrooij, W.; Andersen, N.H.; Lebech, B.; Liang Ruixing; Hardy, W.N.

    1995-01-01

    Magnetic ordering was investigated by neutron scattering in an YBa 2 Cu 3 O 6+x single crystal. We observed antiferromagnetic ordering (AFI) (T N =410 K for x=0.1 and T N =368 K for x=0.18), but found no evidence for a reordering down to 2 K (AFII). The magnetic structure factors are presented to emphasize the anisotropic character of the form factor. ((orig.))

  18. Interface states in stressed semiconductor heterojunction with antiferromagnetic ordering

    International Nuclear Information System (INIS)

    Kantser, V.G.

    1995-08-01

    The stressed heterojunctions with antiferromagnetic ordering in which the constituents have opposite band edge symmetry and their gaps have opposite signs have been investigated. The interface states have been shown to appear in these heterojunctions and they are spin-split. As a result if the Fermi level gets into one of the interface bands then it leads to magnetic ordering in the interface plane. That is if the interface magnetization effect can be observed. (author). 14 refs, 2 figs

  19. Orientation correlation and intermolecular structure of GeCl4, VCl4 and other tetrachloride liquids

    International Nuclear Information System (INIS)

    Nath, P.P.; Sarkar, S.; Joarder, R.N.

    2007-01-01

    The intermolecular structure and correlation of GeCl 4 , VCl 4 and other tetrachloride liquids can be well described by Misawa's orientation correlation model originally applied to liquid CCl 4 . The model supports on average a specific 'corner' to 'face' correlation, but evidently very different from 'Apollo' type model. The Misawa model appears to work, in some respect, even better than reference interaction site model (RISM) used for long to describe intermolecular structure of such molecular systems. The test and comparison are made through the calculation of small asymmetric part of the intermolecular structure and evaluation of partial atom-atom distribution functions

  20. Spin Wave Theory in Two-Dimensional Coupled Antiferromagnets

    Science.gov (United States)

    Shimahara, Hiroshi

    2018-04-01

    We apply spin wave theory to two-dimensional coupled antiferromagnets. In particular, we primarily examine a system that consists of small spins coupled by a strong exchange interaction J1, large spins coupled by a weak exchange interaction J2, and an anisotropic exchange interaction J12 between the small and large spins. This system is an effective model of the organic antiferromagnet λ-(BETS)2FeCl4 in its insulating phase, in which intriguing magnetic phenomena have been observed, where the small and large spins correspond to π electrons and 3d spins, respectively. BETS stands for bis(ethylenedithio)tetraselenafulvalene. We obtain the antiferromagnetic transition temperature TN and the sublattice magnetizations m(T) and M(T) of the small and large spins, respectively, as functions of the temperature T. When T increases, m(T) is constant with a slight decrease below TN, even where M(T) decreases significantly. When J1 ≫ J12 and J2 = 0, an analytical expression for TN is derived. The estimated value of TN and the behaviors of m(T) and M(T) agree with the observations of λ-(BETS)2FeCl4.

  1. Magnetic Transport in Spin Antiferromagnets for Spintronics Applications

    Directory of Open Access Journals (Sweden)

    Mohamed Azzouz

    2017-10-01

    Full Text Available Had magnetic monopoles been ubiquitous as electrons are, we would probably have had a different form of matter, and power plants based on currents of these magnetic charges would have been a familiar scene of modern technology. Magnetic dipoles do exist, however, and in principle one could wonder if we can use them to generate magnetic currents. In the present work, we address the issue of generating magnetic currents and magnetic thermal currents in electrically-insulating low-dimensional Heisenberg antiferromagnets by invoking the (broken electricity-magnetism duality symmetry. The ground state of these materials is a spin-liquid state that can be described well via the Jordan–Wigner fermions, which permit an easy definition of the magnetic particle and thermal currents. The magnetic and magnetic thermal conductivities are calculated in the present work using the bond–mean field theory. The spin-liquid states in these antiferromagnets are either gapless or gapped liquids of spinless fermions whose flow defines a current just as the one defined for electrons in a Fermi liquid. The driving force for the magnetic current is a magnetic field with a gradient along the magnetic conductor. We predict the generation of a magneto-motive force and realization of magnetic circuits using low-dimensional Heisenberg antiferromagnets. The present work is also about claiming that what the experiments in spintronics attempt to do is trying to treat the magnetic degrees of freedoms on the same footing as the electronic ones.

  2. Metallic magnets without inversion symmetry and antiferromagnetic quantum critical points

    Energy Technology Data Exchange (ETDEWEB)

    Fischer, I.A.

    2006-07-01

    This thesis focusses on two classes of systems that exhibit non-Fermi liquid behaviour in experiments: we investigated aspects of chiral ferromagnets and of antiferromagnetic metals close to a quantum critical point. In chiral ferromagnets, the absence of inversion symmetry makes spin-orbit coupling possible, which leads to a helical modulation of the ferromagnetically ordered state. We studied the motion of electrons in the magnetically ordered state of a metal without inversion symmetry by calculating their generic band-structure. We found that spin-orbit coupling, although weak, has a profound effect on the shape of the Fermi surface: On a large portion of the Fermi surface the electron motion parallel to the helix practically stops. Signatures of this effect can be expected to show up in measurements of the anomalous Hall effect. Recent neutron scattering experiments uncovered the existence of a peculiar kind of partial order in a region of the phase diagram adjacent to the ordered state of the chiral ferromagnet MnSi. Starting from the premise that this partially ordered state is a thermodynamically distinct phase, we investigated an extended Ginzburg-Landau theory for chiral ferromagnets. In a certain parameter regime of the Ginzburg-Landau theory we identified crystalline phases that are reminiscent of the so-called blue phases in liquid crystals. Many antiferromagnetic heavy-fermion systems can be tuned into a regime where they exhibit non-Fermi liquid exponents in the temperature dependence of thermodynamic quantities such as the specific heat capacity; this behaviour could be due to a quantum critical point. If the quantum critical behaviour is field-induced, the external field does not only suppress antiferromagnetism but also induces spin precession and thereby influences the dynamics of the order parameter. We investigated the quantum critical behavior of clean antiferromagnetic metals subject to a static, spatially uniform external magnetic field. We

  3. When two are better than one: bright phosphorescence from non-stereogenic dinuclear iridium(III) complexes.

    Science.gov (United States)

    Daniels, Ruth E; Culham, Stacey; Hunter, Michael; Durrant, Marcus C; Probert, Michael R; Clegg, William; Williams, J A Gareth; Kozhevnikov, Valery N

    2016-04-28

    A new family of eight dinuclear iridium(iii) complexes has been prepared, featuring 4,6-diarylpyrimidines L(y) as bis-N^C-coordinating bridging ligands. The metal ions are also coordinated by a terminal N^C^N-cyclometallating ligand L(X) based on 1,3-di(2-pyridyl)benzene, and by a monodentate chloride or cyanide. The general formula of the compounds is {IrL(X)Z}2L(y) (Z = Cl or CN). The family comprises examples with three different L(X) ligands and five different diarylpyrimidines L(y), of which four are diphenylpyrimidines and one is a dithienylpyrimidine. The requisite proligands have been synthesised via standard cross-coupling methodology. The synthesis of the complexes involves a two-step procedure, in which L(X)H is reacted with IrCl3·3H2O to form dinuclear complexes of the form [IrL(X)Cl(μ-Cl)]2, followed by treatment with the diarylpyrimidine L(y)H2. Crucially, each complex is formed as a single compound only: the strong trans influence of the metallated rings dictates the relative disposition of the ligands, whilst the use of symmetrically substituted tridentate ligands eliminates the possibility of Λ and Δ enantiomers that are obtained when bis-bidentate units are linked through bridging ligands. The crystal structure of one member of the family has been obtained using a synchrotron X-ray source. All of the complexes are very brightly luminescent, with emission maxima in solution varying over the range 517-572 nm, according to the identity of the ligands. The highest-energy emitter is the cyanide derivative whilst the lowest is the complex with the dithienylpyrimidine. The trends in both the absorption and emission energies as a function of ligand substituent have been rationalised accurately with the aid of TD-DFT calculations. The lowest-excited singlet and triplet levels correlate with the trend in the HOMO-LUMO gap. All the complexes have quantum yields that are close to unity and phosphorescence lifetimes - of the order of 500 ns - that are

  4. Analysis of intermolecular RNA-RNA recombination by rubella virus

    International Nuclear Information System (INIS)

    Adams, Sandra D.; Tzeng, W.-P.; Chen, M.-H.; Frey, Teryl K.

    2003-01-01

    To investigate whether rubella virus (RUB) undergoes intermolecular RNA-RNA recombination, cells were cotransfected with pairs of in vitro transcripts from genomic cDNA plasmid vectors engineered to contain nonoverlapping deletions: the replicative transcript maintained the 5'-proximal nonstructural (NS) ORF (which contained the replicase, making it RNA replication competent), had a deletion in the 3'-proximal structural protein (SP) ORF, and maintained the 3' end of the genome, including the putative 3' cis-acting elements (CSE), while the nonreplicative transcript consisted of the 3' half of the genome including the SP-ORF and 3' CSE. Cotransfection yielded plaque-forming virus that synthesized the standard genomic and subgenomic RNAs and thus was generated by RNA-RNA recombination. Using transcripts tagged with a 3'-terminal deletion, it was found that recombinants contained the 3' end derived from the replicative strand, indicating a cis-preference for initiation of negative-strand synthesis. In cotransfections in which the replicative transcript lacked the 3' CSE, recombination occurred, albeit at lower efficiency, indicating that initiation in trans from the NS-ORF can occur. The 3' CSE was sufficient as a nonreplicative transcript, showing that it can serve as a promoter for negative-strand RNA synthesis. While deletion mutagenesis showed that the presence of the junction untranslated region (J-UTR) between the ORFs appeared to be necessary on both transcripts for recombination in this region of the genome, analysis with transcripts tagged with restriction sites showed that the J-UTR was not a hot spot for recombination compared to neighboring regions in both ORFs. Sequence analysis of recombinants revealed that both precise (homologous) and imprecise recombination (aberrant, homologous resulting in duplications) occurred; however, imprecise recombination only involved the J-UTR or the 3' end of the NS-ORF and the J-UTR (maintaining the NS-ORF), indicating

  5. Exciplex: An Intermolecular Charge-Transfer Approach for TADF.

    Science.gov (United States)

    Sarma, Monima; Wong, Ken-Tsung

    2018-04-03

    Organic materials that display thermally activated delayed fluorescence (TADF) are a striking class of functional materials that have witnessed a booming progress in recent years. In addition to pure TADF emitters achieved by the subtle manipulations of intramolecular charge transfer processes with sophisticated molecular structures, a new class of efficient TADF-based OLEDs with emitting layer formed by blending electron donor and acceptor molecules that involve intermolecular charge transfer have also been fabricated. In contrast to pure TADF materials, the exciplex-based systems can realize small ΔEST (0-0.05 eV) much more easily since the electron and hole are positioned on two different molecules, thereby giving small exchange energy. Consequently, exciplex-based OLEDs have the prospective to maximize the TADF contribution and achieve theoretical 100% internal quantum efficiency. Therefore, the challenging issue of achieving small ΔEST in organic systems could be solved. In this article, we summarize and discuss the latest and most significant developments regarding these rapidly evolving functional materials, wherein the majority of the reported exciplex forming systems are categorized into two sub-groups, viz. (a) exciplex as TADF emitters and (b) those as hosts for fluorescent, phosphorescent and TADF dopants according to their structural features and applications. The working mechanisms of the direct electroluminescence from the donor/acceptor interface and the exciplex-forming systems as co-host for the realization of high efficiency OLEDs are reviewed and discussed. This article delivers a summary of the current progresses and achievements of exciplex-based researches and points out the future challenges to trigger more research endeavors to this growing field.

  6. Catalytic Intermolecular Cross-Couplings of Azides and LUMO-Activated Unsaturated Acyl Azoliums

    KAUST Repository

    Li, Wenjun; Ajitha, Manjaly John; Lang, Ming; Huang, Kuo-Wei; Wang, Jian

    2017-01-01

    An example for the catalytic synthesis of densely functionalized 1,2,3-triazoles through a LUMO activation mode has been developed. The protocol is enabled by intermolecular cross coupling reactions of azides with in situ-generated alpha

  7. The Raman and vibronic activity of intermolecular vibrations in aromatic-containing complexes and clusters

    International Nuclear Information System (INIS)

    Maxton, P.M.; Schaeffer, M.W.; Ohline, S.M.; Kim, W.; Venturo, V.A.; Felker, P.M.

    1994-01-01

    Theoretical and experimental results pertaining to the excitation of intermolecular vibrations in the Raman and vibronic spectra of aromatic-containing, weakly bound complexes and clusters are reported. The theoretical analysis of intermolecular Raman activity is based on the assumption that the polarizability tensor of a weakly bound species is given by the sum of the polarizability tensors of its constituent monomers. The analysis shows that the van der Waals bending fundamentals in aromatic--rare gas complexes may be expected to be strongly Raman active. More generally, it predicts strong Raman activity for intermolecular vibrations that involve the libration or internal rotation of monomer moieties having appreciable permanent polarizability anisotropies. The vibronic activity of intermolecular vibrations in aromatic-rare gas complexes is analyzed under the assumption that every vibronic band gains its strength from an aromatic-localized transition. It is found that intermolecular vibrational excitations can accompany aromatic-localized vibronic excitations by the usual Franck--Condon mechanism or by a mechanism dependent on the librational amplitude of the aromatic moiety during the course of the pertinent intermolecular vibration. The latter mechanism can impart appreciable intensity to bands that are forbidden by rigid-molecule symmetry selection rules. The applicability of such rules is therefore called into question. Finally, experimental spectra of intermolecular transitions, obtained by mass-selective, ionization-detected stimulated Raman spectroscopies, are reported for benzene--X (X=Ar, --Ar 2 , N 2 , HCl, CO 2 , and --fluorene), fluorobenzene--Ar and --Kr, aniline--Ar, and fluorene--Ar and --Ar 2 . The results support the conclusions of the theoretical analyses and provide further evidence for the value of Raman methods in characterizing intermolecular vibrational level structures

  8. Intermolecular failure of L-type Ca2+ channel and ryanodine receptor signaling in hypertrophy.

    Directory of Open Access Journals (Sweden)

    Ming Xu

    2007-02-01

    Full Text Available Pressure overload-induced hypertrophy is a key step leading to heart failure. The Ca(2+-induced Ca(2+ release (CICR process that governs cardiac contractility is defective in hypertrophy/heart failure, but the molecular mechanisms remain elusive. To examine the intermolecular aspects of CICR during hypertrophy, we utilized loose-patch confocal imaging to visualize the signaling between a single L-type Ca(2+ channel (LCC and ryanodine receptors (RyRs in aortic stenosis rat models of compensated (CHT and decompensated (DHT hypertrophy. We found that the LCC-RyR intermolecular coupling showed a 49% prolongation in coupling latency, a 47% decrease in chance of hit, and a 72% increase in chance of miss in DHT, demonstrating a state of "intermolecular failure." Unexpectedly, these modifications also occurred robustly in CHT due at least partially to decreased expression of junctophilin, indicating that intermolecular failure occurs prior to cellular manifestations. As a result, cell-wide Ca(2+ release, visualized as "Ca(2+ spikes," became desynchronized, which contrasted sharply with unaltered spike integrals and whole-cell Ca(2+ transients in CHT. These data suggested that, within a certain limit, termed the "stability margin," mild intermolecular failure does not damage the cellular integrity of excitation-contraction coupling. Only when the modification steps beyond the stability margin does global failure occur. The discovery of "hidden" intermolecular failure in CHT has important clinical implications.

  9. Observation of aggregation triggered by Resonance Energy Transfer (RET) induced intermolecular pairing force.

    Science.gov (United States)

    Pan, Xiaoyong; Wang, Weizhi; Ke, Lin; Zhang, Nan

    2017-07-20

    In this report, we showed the existence of RET induced intermolecular pairing force by comparing their fluorescence behaviors under room illumination vs standing in dark area for either PFluAnt solution or PFluAnt&PFOBT mixture. Their prominent emission attenuation under room illumination brought out the critical role of photo, i.e. RET induced intermolecular pairing force in induction of polymer aggregation. Constant UV-Vis absorption and fluorescence spectra in terms of both peak shapes and maximum wavelengths implied no chemical decomposition was involved. Recoverable fluorescence intensity, fluorescence lifetime as well as NMR spectra further exclude photo induced decomposition. The controllable on/off state of RET induced intermolecular pairing force was verified by the masking effect of outside PFluAnt solution which function as filter to block the excitation of inside PFluAnt and thus off the RET induced intermolecular pairing force. Theoretical calculation suggest that magnitude of RET induced intermolecular pairing force is on the same scale as that of van der Waals interaction. Although the absolute magnitude of RET induced intermolecular pairing force was not tunable, its effect can be magnified by intentionally turn it "on", which was achieved by irradiance with 5 W desk lamp in this report.

  10. Synthesis and magnetic Properties of dinuclear oxovanadium(IV) complexes bridged by tetracarboxylato groups

    International Nuclear Information System (INIS)

    Li, Y.-T.; Guan, H.-S.; Yan, C.-W.

    2004-01-01

    Three novel μ-tetracarboxylato-bridged oxovanadium(IV) complexes described by the overall formula [(VO) 2 (PMTA)L 2 ] where PMTA stands for the tetraanion of pyromellitic acid, and L denotes 2,2'-bipyridine(bpy), 4,4'-dimethyl-2,2'-bipyridine (Me 2 bpy) or 1,10-phenanthroline (phen), respectively, have been synthesized and characterized by elemental analyses, molar conductivity and room-temperature magnetic moment measurements, IR, ESR, and electronic spectral studies. It is proposed that these complexes have PMTA-bridged structures and consist of two oxovanadium(IV) ions, each in the square-pyramidal environment. The [(VO) 2 (PMTA)(bpy) 2 ] (1) and [(VO) 2 (PMTA)(phen) 2 ] (2) complexes were further characterized by variable temperature (4.2 - 300 K) magnetic susceptibility measurements and the observed data were fitted to the modified Bleaney-Bowers equation by the least-squares, giving the exchange integral J = -2.75 cm -1 for (1) and J -3.91 cm -1 for (2). This results indicates that there is a weak antiferromagnetic spin-exchange interaction between the two VO 2+ ions within each molecule. (author)

  11. Intermolecular proton transfer in anionic complexes of uracil with alcohols

    International Nuclear Information System (INIS)

    Haranczyk, Maciej; Rak, Janusz; Gutowski, Maciej S.; Radisic, Dunja; Stokes, Sarah T.; Bowen, Kit H.

    2005-01-01

    A series of eighteen alcohols (ROH) has been designed with an enthalpy of deprotonation (H DP ) in a range of 13.8-16.3 eV. The effects of excess electron attachment to the binary alcohol-uracil (ROH...U) complexes have been studied at the density functional level with a B3LYP exchange-correlation functional and at the second order Moeller-Plesset perturbation theory level. The photoelectron spectra of anionic complexes of uracil with three alcohols (ethanol, 2,2,3,3,3-pentafluoroethanol and 1,1,1,3,3,3-hexafluoro-2-propanol) have been measured with 2.54 eV photons. For ROHs with deprotonation enthalpies larger than 14.8 eV only the ROH...U - minimum exists on the potential energy surface of the anionic complex. For alcohols with deprotonation enthalpies in a range of 14.3-14.8 eV two minima might exist on the anionic potential energy surface, which correspond to the RO - ...HU . and ROH...U - structures. For ROHs with deprotonation enthalpies smaller than 14.3 eV, the excess electron attachment to the ROH...U complex always induces a barrier-free proton transfer from the hydroxyl group of ROH to the O8 atom of U, with the product being RO - ...HU . . A driving force for the intermolecular proton transfer is to stabilize the excess negative charge localized on a orbital of uracil. Therefore, these complexes with proton transferred to the anionic uracil are characterized by larger values of electron vertical detachment energy (VDE). The values of VDE for anionic complexes span a range from 1.0 to 2.3 eV and roughly correlate with the acidity of alcohols. However, there is a gap of ∼0.5 eV in the values of VDE, which separates the two families, ROH...U - and RO - ...HU . , of anionic complexes. The energy of stabilization for the anionic complexes spans a range from 0.6 to 1.7 eV and roughly correlates with the acidity of alcohols. The measured photoelectron spectra are in good agreement with the theoretical predictions

  12. The spatially anisotropic triangular lattice antiferromagnet: Popov-Fedotov method

    International Nuclear Information System (INIS)

    Nga, Pham Thi Thanh; Trang, Phan Thu; Thang, Nguyen Toan

    2017-01-01

    We present an analysis of the antiferromagnetic Heisenberg model on an triangular lattice with spatially anisotropic J 1 - J 2 exchange interactions. We apply the Popov-Fedotov method based on introducing an imaginary valued chemical potential to enforce the auxiliary fermion constraint exactly. The staggered magnetization, magnon spectra, free energy are computed in one loop approximation and compared using two different constraints: exact and on average. In the limit of zero temperature the results are identical, whereas at higher temperature significant differences are found. The comparisons with the results obtained by other methods are discussed. (paper)

  13. Antiferromagnetism in EuPdGe{sub 3}

    Energy Technology Data Exchange (ETDEWEB)

    Albedah, Mohammed A. [Department of Physics, University of Ottawa, Ottawa, Ontario K1N 6N5 (Canada); Al-Qadi, Khalid [Department of Physics, University of Ottawa, Ottawa, Ontario K1N 6N5 (Canada); Department of Mathematics, Statistics and Physics, Qatar University, P.O. Box 2713, Doha (Qatar); Stadnik, Zbigniew M., E-mail: stadnik@uottawa.ca [Department of Physics, University of Ottawa, Ottawa, Ontario K1N 6N5 (Canada); Przewoźnik, Janusz [Solid State Physics Department, Faculty of Physics and Applied Computer Science, AGH University of Science and Technology, 30-059 Kraków (Poland)

    2014-11-15

    Highlights: • We show that EuPdGe{sub 3} crystallizes in the BaNiSn{sub 3}-type structure with the lattice constants a = 4.4457(1) Å and c = 10.1703(2). • We demonstrate that EuPdGe{sub 3} is an antiferromagnet with the Néel temperature T{sub N} = 12.16(1) K. • The temperature dependence of the hyperfine magnetic field follows a S = 7/2 Brillouin function. • We find that the Debye temperature of the studied compound is 199(2) K. - Abstract: The results of X-ray diffraction, magnetic susceptibility and magnetization, and {sup 151}Eu Mössbauer spectroscopy measurements of polycrystalline EuPdGe{sub 3} are reported. EuPdGe{sub 3} crystallizes in the BaNiSn{sub 3}-type tetragonal structure (space group I4mm) with the lattice constants a=4.4457(1)Å and c=10.1703(2)Å. The results are consistent with EuPdGe{sub 3} being an antiferromagnet with the Néel temperature T{sub N}=12.16(1)K and with the Eu spins S=7/2 in the ab plane. The temperature dependence of the magnetic susceptibility above T{sub N} follows the modified Curie-Weiss law with the effective magnetic moment of 7.82(1) μ{sub B} per Eu atom and the paramagnetic Curie temperature of -5.3(1)K indicative of dominant antiferromagnetic interactions. The M(H) isotherms for temperatures approaching T{sub N} from above are indicative of dynamical short-range antiferromagnetic ordering in the sample. The temperature dependence of the hyperfine magnetic field follows a S=7/2 Brillouin function. The principal component of the electric field gradient tensor is shown to increase with decreasing temperature and is well described by a T{sup 3/2} power-law relation. The Debye temperature of EuPdGe{sub 3} determined from the Mössbauer data is 199(2) K.

  14. Critical Behaviour of a Two-Dimensional Random Antiferromagnet

    DEFF Research Database (Denmark)

    Als-Nielsen, Jens Aage; Birgeneau, R. J.; Guggenheim, H. J.

    1976-01-01

    A neutron scattering study of the order parameter, correlation length and staggered susceptibility of the two-dimensional random antiferromagnet Rb2Mn0.5Ni0.5F4 is reported. The system is found to exhibit a well-defined phase transition with critical exponents identical to those of the isomorphou...... pure materials K2NiF4 and K2MnF4. Thus, in these systems, which have the asymptotic critical behaviour of the two-dimensional Ising model, randomness has no measurable effect on the phase-transition behaviour....

  15. Competing interactions in ferromagnetic/antiferromagnetic perovskite superlattices

    Energy Technology Data Exchange (ETDEWEB)

    Takamura, Y.; Biegalski, M.B.; Christen, H.M.

    2009-10-22

    Soft x-ray magnetic dichroism, magnetization, and magnetotransport measurements demonstrate that the competition between different magnetic interactions (exchange coupling, electronic reconstruction, and long-range interactions) in La{sub 0.7}Sr{sub 0.3}FeO{sub 3}(LSFO)/La{sub 0.7}Sr{sub 0.3}MnO{sub 3}(LSMO) perovskite oxide superlattices leads to unexpected functional properties. The antiferromagnetic order parameter in LSFO and ferromagnetic order parameter in LSMO show a dissimilar dependence on sublayer thickness and temperature, illustrating the high degree of tunability in these artificially layered materials.

  16. Quantum phase transitions of a disordered antiferromagnetic topological insulator

    Science.gov (United States)

    Baireuther, P.; Edge, J. M.; Fulga, I. C.; Beenakker, C. W. J.; Tworzydło, J.

    2014-01-01

    We study the effect of electrostatic disorder on the conductivity of a three-dimensional antiferromagnetic insulator (a stack of quantum anomalous Hall layers with staggered magnetization). The phase diagram contains regions where the increase of disorder first causes the appearance of surface conduction (via a topological phase transition), followed by the appearance of bulk conduction (via a metal-insulator transition). The conducting surface states are stabilized by an effective time-reversal symmetry that is broken locally by the disorder but restored on long length scales. A simple self-consistent Born approximation reliably locates the boundaries of this so-called "statistical" topological phase.

  17. Microscopic theory of coexistence of superconductivity and antiferromagnetism

    International Nuclear Information System (INIS)

    Ashkenazi, J.; Kuper, C.G.; Ron, A.

    1983-01-01

    A theory of the coexistence of superconductivity and antiferromagnetism is presented. We study the role of the ''diagonal'' exchange coupling between magnetic ions and conduction electrons, using Eliashberg's formalism. This coupling generates a spatial displacement of the Cooper-paired states, and thus reduces the pairing strength. The reduction is linear in the exchange integral and the staggered magnetization. The theory agrees well with experiment for Dy/sub 1.2/Mo 6 S 8 and Tb/sub 1.2/Mo 6 S 8

  18. Analytical results for a hole in an antiferromagnet

    International Nuclear Information System (INIS)

    Li, Y.M.; d'Ambrumenil, N.; Su, Z.B.

    1996-04-01

    The Green's function for a hole moving in an antiferromagnet is derived analytically in the long-wavelength limit. We find that the infrared divergence is eliminated in two and higher dimensions so that the quasiparticle weight is finite. Our results also suggest that the hole motion is polaronic in nature with a bandwidth proportional to t 2 /J exp[-c(t/J) 2 ] (c is a constant) for J/t >or approx 0.5. The connection of the long-wavelength approximation to the first-order approximation in the cumulant expansion is also clarified. (author). 23 refs, 2 figs

  19. Collective impurity effects in the Heisenberg triangular antiferromagnet

    International Nuclear Information System (INIS)

    Maryasin, V S; Zhitomirsky, M E

    2015-01-01

    We theoretically investigate the Heisenberg antiferromagnet on a triangular lattice doped with nonmagnetic impurities. Two nontrivial effects resulting from collective impurity behavior are predicted. The first one is related to presence of uncompensated magnetic moments localized near vacancies as revealed by the low-temperature Curie tail in the magnetic susceptibility. These moments exhibit an anomalous growth with the impurity concentration, which we attribute to the clustering mechanism. In an external magnetic field, impurities lead to an even more peculiar phenomenon lifting the classical ground-state degeneracy in favor of the conical state. We analytically demonstrate that vacancies spontaneously generate a positive biquadratic exchange, which is responsible for the above degeneracy lifting

  20. New cobalt-mediated radical polymerization (CMRP of methyl methacrylate initiated by two single-component dinuclear β-diketone cobalt (II catalysts.

    Directory of Open Access Journals (Sweden)

    Feng Bao

    Full Text Available Two dinuclear cobalt complexes based on bis-diketonate ligands (ligand 1: 3,3'-(1,3-phenylenebis(1-phenylpropane-1,3-dione; ligand 2: 3,3'-(1,4-phenylenebis(1-phenylpropane-1,3-dione were successfully synthesized. The two neutral catalysts all showed satisfactory activities in the cobalt-mediated radical polymerization (CMRP of methyl methacrylate (MMA with the common initiator of azodiisobutyronitrile (AIBN. The resulting polymerizations have all of the characteristics of a living polymerization and displayed linear semilogarithmic kinetic plots, a linear correlation between the number-average molecular weight and the monomer conversion, and low polydispersities. Mono- or dicomponent low polydispersity polymers could be obtained by using the two dinuclear catalysts under proper reaction conditions. All these improvements facilitate the implementation of the acrylate CMRP and open the door to the scale-up of the syntheses and applications of the multicomponent low polydispersity polymers.

  1. X-ray absorption spectroscopic studies of the dinuclear iron center in methane monooxygenase and the sulfure and chlorine centers in photographic materials

    Energy Technology Data Exchange (ETDEWEB)

    DeWitt, J.G.

    1992-12-01

    The dinuclear iron center of the hydroxylase component of soluble methane monooxygenase (MMO) from Methylococcus capsulatus and Methylosinus trichosporiwn has been studied by X-ray absorption spectroscopy. Analysis of the Fe K-edge EXAFS revealed that the first shell coordination of the Fe(HI)Fe(IH) oxidized state of the hydroxylase from M. capsulatus consists of approximately 6 N and 0 atoms at an average distance of 2.04 [Angstrom]. The Fe-Fe distance was determined to be 3.4 [Angstrom]. No evidence for the presence of a short oxo bridge in the iron center of the oxidized hydroxylase was found, suggesting that the active site of MMO is significantly different from the active sites of the dinuclear iron proteins hemery and ribonucleotide reductase. In addition, the results of the first shell fits suggest that there are more oxygen than nitrogen donor ligands.

  2. X-ray absorption spectroscopic studies of the dinuclear iron center in methane monooxygenase and the sulfure and chlorine centers in photographic materials

    Energy Technology Data Exchange (ETDEWEB)

    DeWitt, Jane G. [Stanford Univ., CA (United States)

    1992-12-01

    The dinuclear iron center of the hydroxylase component of soluble methane monooxygenase (MMO) from Methylococcus capsulatus and Methylosinus trichosporiwn has been studied by X-ray absorption spectroscopy. Analysis of the Fe K-edge EXAFS revealed that the first shell coordination of the Fe(HI)Fe(IH) oxidized state of the hydroxylase from M. capsulatus consists of approximately 6 N and 0 atoms at an average distance of 2.04 Å. The Fe-Fe distance was determined to be 3.4 Å. No evidence for the presence of a short oxo bridge in the iron center of the oxidized hydroxylase was found, suggesting that the active site of MMO is significantly different from the active sites of the dinuclear iron proteins hemery and ribonucleotide reductase. In addition, the results of the first shell fits suggest that there are more oxygen than nitrogen donor ligands.

  3. Ferromagnetic dinuclear mixed-valence Mn(II)/Mn(III) complexes: building blocks for the higher nuclearity complexes. structure, magnetic properties, and density functional theory calculations.

    Science.gov (United States)

    Hänninen, Mikko M; Välivaara, Juha; Mota, Antonio J; Colacio, Enrique; Lloret, Francesc; Sillanpää, Reijo

    2013-02-18

    A series of six mixed-valence Mn(II)/Mn(III) dinuclear complexes were synthesized and characterized by X-ray diffraction. The reactivity of the complexes was surveyed, and structures of three additional trinuclear mixed-valence Mn(III)/Mn(II)/Mn(III) species were resolved. The magnetic properties of the complexes were studied in detail both experimentally and theoretically. All dinuclear complexes show ferromagnetic intramolecular interactions, which were justified on the basis of the electronic structures of the Mn(II) and Mn(III) ions. The large Mn(II)-O-Mn(III) bond angle and small distortion of the Mn(II) cation from the ideal square pyramidal geometry were shown to enhance the ferromagnetic interactions since these geometrical conditions seem to favor the orthogonal arrangement of the magnetic orbitals.

  4. 1D polymeric copper(I) and dinuclear silver(I) complexes of a bidentate Schiff base ligand: synthesis, spectroscopic characterization and thermal studies

    Czech Academy of Sciences Publication Activity Database

    Khalaji, A.D.; Peyghoun, S.J.; Akbari, A.; Feizi, N.; Dušek, Michal; Eigner, Václav

    2016-01-01

    Roč. 119, Sep (2016), s. 429-433 ISSN 0277-5387 R&D Projects: GA ČR GA15-12653S; GA MŠk LO1603 EU Projects: European Commission(XE) CZ.2.16/3.1.00/24510 Institutional support: RVO:68378271 Keywords : one-dimensional polymer * copper(I) * di-nuclear complex * silver(I) * crystal structure analysis Subject RIV: BM - Solid Matter Physics ; Magnetism Impact factor: 1.926, year: 2016

  5. Antiferromagnetism and d-wave superconductivity in the Hubbard model

    Energy Technology Data Exchange (ETDEWEB)

    Krahl, H.C.

    2007-07-25

    The two-dimensional Hubbard model is a promising effective model for the electronic degrees of freedom in the copper-oxide planes of high temperature superconductors. We present a functional renormalization group approach to this model with focus on antiferromagnetism and d-wave superconductivity. In order to make the relevant degrees of freedom more explicitly accessible on all length scales, we introduce composite bosonic fields mediating the interaction between the fermions. Spontaneous symmetry breaking is reflected in a non-vanishing expectation value of a bosonic field. The emergence of a coupling in the d-wave pairing channel triggered by spin wave fluctuations is demonstrated. Furthermore, the highest temperature at which the interaction strength for the electrons diverges in the renormalization flow is calculated for both antiferromagnetism and d-wave superconductivity over a wide range of doping. This ''pseudo-critical'' temperature signals the onset of local ordering. Moreover, the temperature dependence of d-wave superconducting order is studied within a simplified model characterized by a single coupling in the d-wave pairing channel. The phase transition within this model is found to be of the Kosterlitz-Thouless type. (orig.)

  6. Anisotropic Magnetoresistance in Antiferromagnetic Sr_{2}IrO_{4}

    Directory of Open Access Journals (Sweden)

    C. Wang

    2014-11-01

    Full Text Available We report point-contact measurements of anisotropic magnetoresistance (AMR in a single crystal of antiferromagnetic Mott insulator Sr_{2}IrO_{4}. The point-contact technique is used here as a local probe of magnetotransport properties on the nanoscale. The measurements at liquid nitrogen temperature reveal negative magnetoresistances (up to 28% for modest magnetic fields (250 mT applied within the IrO_{2} a-b plane and electric currents flowing perpendicular to the plane. The angular dependence of magnetoresistance shows a crossover from fourfold to twofold symmetry in response to an increasing magnetic field with angular variations in resistance from 1% to 14%. We tentatively attribute the fourfold symmetry to the crystalline component of AMR and the field-induced transition to the effects of applied field on the canting of antiferromagnetic-coupled moments in Sr_{2}IrO_{4}. The observed AMR is very large compared to the crystalline AMRs in 3d transition metal alloys or oxides (0.1%–0.5% and can be associated with the large spin-orbit interactions in this 5d oxide while the transition provides evidence of correlations between electronic transport, magnetic order, and orbital states. The finding of this work opens an entirely new avenue to not only gain a new insight into physics associated with spin-orbit coupling but also to better harness the power of spintronics in a more technically favorable fashion.

  7. Stability of the antiferromagnetic state in the electron doped iridates

    Science.gov (United States)

    Bhowal, Sayantika; Moradi Kurdestany, Jamshid; Satpathy, Sashi

    2018-06-01

    Iridates such as Sr2IrO4 are of considerable interest owing to the formation of the Mott insulating state driven by a large spin–orbit coupling. However, in contrast to the expectation from the Nagaoka theorem that a single doped hole or electron destroys the anti-ferromagnetic (AFM) state of the half-filled Hubbard model in the large U limit, the anti-ferromagnetism persists in the doped Iridates for a large dopant concentration beyond half-filling. With a tight-binding description of the relevant states by the third-neighbor (t 1, t 2, t 3, U) Hubbard model on the square lattice, we examine the stability of the AFM state to the formation of a spin spiral state in the strong coupling limit. The third-neighbor interaction t 3 is important for the description of the Fermi surface of the electron doped system. A phase diagram in the parameter space is obtained for the regions of stability of the AFM state. Our results qualitatively explain the robustness of the AFM state in the electron doped iridate (such as Sr2‑x La x IrO4), observed in many experiments, where the AFM state continues to be stable until a critical dopant concentration.

  8. Small-scale phase separation in doped anisotropic antiferromagnets

    International Nuclear Information System (INIS)

    Kagan, M Yu; Kugel, K I; Rakhmanov, A L; Pazhitnykh, K S

    2006-01-01

    We analyse the possibility of nanoscale phase separation manifesting itself in the formation of ferromagnetic (FM) polarons (FM droplets) in the general situation of doped anisotropic three- and two-dimensional antiferromagnets. In these cases, we calculate the shape of the most energetically favourable droplets. We show that the binding energy and the volume of a FM droplet in the three-dimensional (3D) case depend upon only two universal parameters J-bar=(J x +J y +J z )S 2 and t eff (t x t y t z ) 1/3 , where J-bar and t eff are effective antiferromagnetic (AFM) exchange and hopping integrals, respectively. In the two-dimensional (2D) case these parameters have the form J-bar=(J x +J y )S 2 and t eff (t x t y ) 1/2 . The most favourable shape of a ferromagnetic droplet corresponds to an ellipse in the 2D case and to an ellipsoid in the 3D case

  9. Electrical control of antiferromagnetic metal up to 15 nm

    Science.gov (United States)

    Zhang, PengXiang; Yin, GuFan; Wang, YuYan; Cui, Bin; Pan, Feng; Song, Cheng

    2016-08-01

    Manipulation of antiferromagnetic (AFM) spins by electrical means is on great demand to develop the AFM spintronics with low power consumption. Here we report a reversible electrical control of antiferromagnetic moments of FeMn up to 15 nm, using an ionic liquid to exert a substantial electric-field effect. The manipulation is demonstrated by the modulation of exchange spring in [Co/Pt]/FeMn system, where AFM moments in FeMn pin the magnetization rotation of Co/Pt. By carrier injection or extraction, the magnetic anisotropy of the top layer in FeMn is modulated to influence the whole exchange spring and then passes its influence to the [Co/Pt]/FeMn interface, through a distance up to the length of exchange spring that fully screens electric field. Comparing FeMn to IrMn, despite the opposite dependence of exchange bias on gate voltages, the same correlation between carrier density and exchange spring stiffness is demonstrated. Besides the fundamental significance of modulating the spin structures in metallic AFM via all-electrical fashion, the present finding would advance the development of low-power-consumption AFM spintronics.

  10. Low Field Magnetic and Thermal Hysteresis in Antiferromagnetic Dysprosium

    Directory of Open Access Journals (Sweden)

    Iuliia Liubimova

    2017-06-01

    Full Text Available Magnetic and thermal hysteresis (difference in magnetic properties on cooling and heating have been studied in polycrystalline Dy (dysprosium between 80 and 250 K using measurements of the reversible Villari effect and alternating current (AC susceptibility. We argue that measurement of the reversible Villari effect in the antiferromagnetic phase is a more sensitive method to detect magnetic hysteresis than the registration of conventional B(H loops. We found that the Villari point, recently reported in the antiferromagnetic phase of Dy at 166 K, controls the essential features of magnetic hysteresis and AC susceptibility on heating from the ferromagnetic state: (i thermal hysteresis in AC susceptibility and in the reversible Villari effect disappears abruptly at the temperature of the Villari point; (ii the imaginary part of AC susceptibility is strongly frequency dependent, but only up to the temperature of the Villari point; (iii the imaginary part of the susceptibility drops sharply also at the Villari point. We attribute these effects observed at the Villari point to the disappearance of the residual ferromagnetic phase. The strong influence of the Villari point on several magnetic properties allows this temperature to be ranked almost as important as the Curie and Néel temperatures in Dy and likely also for other rare earth elements and their alloys.

  11. The Heisenberg antiferromagnet on the square-kagomé lattice

    Directory of Open Access Journals (Sweden)

    J. Richter

    2009-01-01

    Full Text Available We discuss the ground state, the low-lying excitations as well as high-field thermodynamics of the Heisenberg antiferromagnet on the two-dimensional square-kagomé lattice. This magnetic system belongs to the class of highly frustrated spin systems with an infinite non-trivial degeneracy of the classical ground state as it is also known for the Heisenberg antiferromagnet on the kagomé and on the star lattice. The quantum ground state of the spin-half system is a quantum paramagnet with a finite spin gap and with a large number of non-magnetic excitations within this gap. We also discuss the magnetization versus field curve that shows a plateaux as well as a macroscopic magnetization jump to saturation due to independent localized magnon states. These localized states are highly degenerate and lead to interesting features in the low-temperature thermodynamics at high magnetic fields such as an additional low-temperature peak in the specific heat and an enhanced magnetocaloric effect.

  12. Effects of interfacial frustration in ferromagnet/antiferromagnet bilayers

    Science.gov (United States)

    Urazhdin, Sergei; Ma, Tianyu

    While the ferromagnet (F)/antiferromagnet (AF) bilayers have been extensively studied in the context of exchange bias, and more recently in the context of antiferromagnetic spintronics, the fundamental understanding of the nature of the magnetic state in this system is still a subject a debate. We will present measurements of magnetization aging in several F/AF systems based on AF=FeMn, CoO, and NiO, universally observed in all of these systems when AF layers are sufficiently thin. Quite generally, the aging curves are well-described by the power law with a small exponent. We show that the aging characteristics such as the dependence on temperature and the magnetic history are inconsistent with the Arrhenius activation, disproving the granular models of exchange bias. Furthermore, we show that the aging characteristics qualitatively change across the exchange bias blocking temperature, demonstrating that the latter is similar to the glass transition temperature, and is not simply of a characteristic activation temperature of the AF domains. We discuss the our findings in the context of frustration due to the random effective exchange field at the F/AF interface. supported by NSF DMR.

  13. Spin wave spectrum and zero spin fluctuation of antiferromagnetic solid 3He

    International Nuclear Information System (INIS)

    Roger, M.; Delrieu, J.M.

    1981-08-01

    The spin wave spectrum and eigenvectors of the uudd antiferromagnetic phase of solid 3 He are calculated; an optical mode is predicted around 150 - 180 Mc and a zero point spin deviation of 0.74 is obtained in agreement with the antiferromagnetic resonance frequency measured by Osheroff

  14. Mn2Au: Body-centered-tetragonal bimetallic antiferromagnets grown by molecular beam epitataxy

    Czech Academy of Sciences Publication Activity Database

    Wu, H.C.; Liao, Z.M.; Sofin, R.G.S.; Feng, G.; Ma, X.M.; Shick, Alexander; Mryasov, O. N.; Shvets, I.V.

    2012-01-01

    Roč. 24, č. 47 (2012), s. 6374-6379 ISSN 0935-9648 Institutional research plan: CEZ:AV0Z10100520 Keywords : antiferromagnets * antiferromagnetic spintronics * exchange bias * molecular beam epitaxy Subject RIV: BM - Solid Matter Physics ; Magnetism Impact factor: 14.829, year: 2012

  15. Long range order in the ground state of two-dimensional antiferromagnets

    International Nuclear Information System (INIS)

    Neves, E.J.; Perez, J.F.

    1985-01-01

    The existence of long range order is shown in the ground state of the two-dimensional isotropic Heisenberg antiferromagnet for S >= 3/2. The method yields also long range order for the ground state of a larger class of anisotropic quantum antiferromagnetic spin systems with or without transverse magnetic fields. (Author) [pt

  16. Effects of Intermolecular Coupling on Excimer Formation and Singlet Fission

    Science.gov (United States)

    Mauck, Catherine McKay

    compelling strategy for improving organic photovoltaic device efficiencies. The formation of triplet states through singlet fission can be characterized using femtosecond visible transient absorption spectroscopy (fsTA). However, in PDI, the triplet-triplet absorption spectrum is strongly overlapped with the ground state bleach absorption. Here, a dyad molecule where PDI is covalently attached to an apocarotene triplet acceptor is synthesized, and studied in solution aggregates and thin films with fsTA, to demonstrate that apocarotene can be used as a sensitive spectral tag for triplet formation in PDI due to triplet-triplet energy transfer from PDI to the carotenoid. The efficiency of singlet fission in DPP can be tuned by modulating the crystal packing in the solid state. By synthesizing 3,6-bis(thiophene) derivatives of DPP with a series of different sidechains, thin film DPP singlet fission is related to the crystal structure intermolecular geometries, to more precisely determine the relationship between interchromophore coupling and singlet fission rate, which will inform the design of more robust chromophores for singlet fission. Finally, the role of the dielectric environment and stabilization of charge transfer configurations and charge transfer states is explored in DPP singlet fission, through aqueous nanoparticles of 3,6-bis(phenylthiophene) with different surface area-to-volume ratios, and a covalently linked dimer of DPP in solvents of varying polarity which can undergo symmetry-breaking charge separation.

  17. Synchronicity of mononuclear and dinuclear events in homogeneous catalysis. Hydroformylation of cyclopentene using Rh4(CO)12 and HRe(CO)5 as precursors.

    Science.gov (United States)

    Li, Chuanzhao; Chen, Li; Garland, Marc

    2007-10-31

    The combined application of two or more metals in homogeneous catalysis can lead to synergistic effects; however, the phenomenological basis for these observations often goes undetermined. The hetero-bimetallic catalytic binuclear elimination reaction, a system involving both mononuclear and dinuclear intermediates, has been repeatedly suggested as a possible mechanism. In the present contribution, the simultaneous application of Rh4(CO)12 and HRe(CO)5 as precursors in the hydroformylation reaction leads to a very strong synergistic rate effect. In situ spectroscopic measurements confirm the presence of both mononuclear and dinuclear intermediates such as RCORh(CO)4 and RhRe(CO)9 in the active system. Moreover, kinetic analysis confirms interconversion of these intermediates as well as their statistical correlation with organic product formation. Specifically, the rate of hydrogen activation by RhRe(CO)9 is exactly equal to the rate of aldehyde formation from binuclear elimination between HRe(CO)5 and RCORh(CO)4 at all reaction conditions studied. Thus the catalytic events involving mononuclear species and those involving dinuclear species are synchronized. In the present experiments, the new topology is orders of magnitude more efficient than the corresponding unicyclic rhodium system.

  18. Spin transfer torque in antiferromagnetic spin valves: From clean to disordered regimes

    KAUST Repository

    Saidaoui, Hamed Ben Mohamed

    2014-05-28

    Current-driven spin torques in metallic spin valves composed of antiferromagnets are theoretically studied using the nonequilibrium Green\\'s function method implemented on a tight-binding model. We focus our attention on G-type and L-type antiferromagnets in both clean and disordered regimes. In such structures, spin torques can either rotate the magnetic order parameter coherently (coherent torque) or compete with the internal antiferromagnetic exchange (exchange torque). We show that, depending on the symmetry of the spin valve, the coherent and exchange torques can either be in the plane, ∝n×(q×n) or out of the plane ∝n×q, where q and n are the directions of the order parameter of the polarizer and the free antiferromagnetic layers, respectively. Although disorder conserves the symmetry of the torques, it strongly reduces the torque magnitude, pointing out the need for momentum conservation to ensure strong spin torque in antiferromagnetic spin valves.

  19. Spin transfer torque in antiferromagnetic spin valves: From clean to disordered regimes

    KAUST Repository

    Saidaoui, Hamed Ben Mohamed; Manchon, Aurelien; Waintal, Xavier

    2014-01-01

    Current-driven spin torques in metallic spin valves composed of antiferromagnets are theoretically studied using the nonequilibrium Green's function method implemented on a tight-binding model. We focus our attention on G-type and L-type antiferromagnets in both clean and disordered regimes. In such structures, spin torques can either rotate the magnetic order parameter coherently (coherent torque) or compete with the internal antiferromagnetic exchange (exchange torque). We show that, depending on the symmetry of the spin valve, the coherent and exchange torques can either be in the plane, ∝n×(q×n) or out of the plane ∝n×q, where q and n are the directions of the order parameter of the polarizer and the free antiferromagnetic layers, respectively. Although disorder conserves the symmetry of the torques, it strongly reduces the torque magnitude, pointing out the need for momentum conservation to ensure strong spin torque in antiferromagnetic spin valves.

  20. Synthesis and characterization of dinuclear complexes containing the Fe(III)-F...(H2O)M(II) motif

    DEFF Research Database (Denmark)

    Ghiladi, M; Jensen, K.B.; Jiang, Jianzhong

    1999-01-01

    .818(2), 1.902(2) Å) and one of them is strongly hydrogen bonded to the water molecule on the adjacent Cu atom (F-H...O 2.653(4) Å). The metal ions in the aquafluoride complexes [(bpbp)Fe(F)2M(H2O)2][BF4]2, M=Fe or Co, are weakly antiferromagnetically coupled (J=-8 and -10 cm-1 respectively) and in [(bpbp...

  1. Chemical origin of blue- and redshifted hydrogen bonds: intramolecular hyperconjugation and its coupling with intermolecular hyperconjugation.

    Science.gov (United States)

    Li, An Yong

    2007-04-21

    Upon formation of a H bond Y...H-XZ, intramolecular hyperconjugation n(Z)-->sigma*(X-H) of the proton donor plays a key role in red- and blueshift characters of H bonds and must be introduced in the concepts of hyperconjugation and rehybridization. Intermolecular hyperconjugation transfers electron density from Y to sigma*(X-H) and causes elongation and stretch frequency redshift of the X-H bond; intramolecular hyperconjugation couples with intermolecular hyperconjugation and can adjust electron density in sigma*(X-H); rehybridization causes contraction and stretch frequency blueshift of the X-H bond on complexation. The three factors--intra- and intermolecular hyperconjugations and rehybridization--determine commonly red- or blueshift of the formed H bond. A proton donor that has strong intramolecular hyperconjugation often forms blueshifted H bonds.

  2. The iodine molecule insights into intra- and intermolecular perturbation in diatomic molecules

    CERN Document Server

    Lukashov, Sergey; Pravilov, Anatoly

    2018-01-01

    This book presents experimental and theoretical spectroscopic studies performed over the last 25 years on the iodine molecule’s excited states and their perturbations. It is going to be of interest to researchers who study intra- and intermolecular perturbations in diatomic molecules and more complex systems. The book offers a detailed treatment of the nonadiabatic perturbations of valence, ion pair and Rydberg states induced by intramolecular as well as intermolecular interactions in collisions or in weakly-bound complexes. It also provides an overview of current instrumentation and techniques as well as theoretical approaches describing intra- and intermolecular perturbations. The authors are experts in the use of spectroscopy for the study of intrinsic and collision-induced perturbations in diatomic iodine. They introduced new methods of two- and three-step optical population of the iodine ion-pair states. The iodine molecule has 23 valence states correlating with three dissociation limits, 20 so-called ...

  3. Charge dynamics of the antiferromagnetically ordered Mott insulator

    International Nuclear Information System (INIS)

    Han, Xing-Jie; Li, Xin; Chen, Jing; Liao, Hai-Jun; Xiang, Tao; Liu, Yu; Liu, Zhi-Yuan; Xie, Zhi-Yuan; Normand, B

    2016-01-01

    We introduce a slave-fermion formulation in which to study the charge dynamics of the half-filled Hubbard model on the square lattice. In this description, the charge degrees of freedom are represented by fermionic holons and doublons and the Mott-insulating characteristics of the ground state are the consequence of holon–doublon bound-state formation. The bosonic spin degrees of freedom are described by the antiferromagnetic Heisenberg model, yielding long-ranged (Néel) magnetic order at zero temperature. Within this framework and in the self-consistent Born approximation, we perform systematic calculations of the average double occupancy, the electronic density of states, the spectral function and the optical conductivity. Qualitatively, our method reproduces the lower and upper Hubbard bands, the spectral-weight transfer into a coherent quasiparticle band at their lower edges and the renormalisation of the Mott gap, which is associated with holon–doublon binding, due to the interactions of both quasiparticle species with the magnons. The zeros of the Green function at the chemical potential give the Luttinger volume, the poles of the self-energy reflect the underlying quasiparticle dispersion with a spin-renormalised hopping parameter and the optical gap is directly related to the Mott gap. Quantitatively, the square-lattice Hubbard model is one of the best-characterised problems in correlated condensed matter and many numerical calculations, all with different strengths and weaknesses, exist with which to benchmark our approach. From the semi-quantitative accuracy of our results for all but the weakest interaction strengths, we conclude that a self-consistent treatment of the spin-fluctuation effects on the charge degrees of freedom captures all the essential physics of the antiferromagnetic Mott–Hubbard insulator. We remark in addition that an analytical approximation with these properties serves a vital function in developing a full understanding of

  4. Charge dynamics of the antiferromagnetically ordered Mott insulator

    Science.gov (United States)

    Han, Xing-Jie; Liu, Yu; Liu, Zhi-Yuan; Li, Xin; Chen, Jing; Liao, Hai-Jun; Xie, Zhi-Yuan; Normand, B.; Xiang, Tao

    2016-10-01

    We introduce a slave-fermion formulation in which to study the charge dynamics of the half-filled Hubbard model on the square lattice. In this description, the charge degrees of freedom are represented by fermionic holons and doublons and the Mott-insulating characteristics of the ground state are the consequence of holon-doublon bound-state formation. The bosonic spin degrees of freedom are described by the antiferromagnetic Heisenberg model, yielding long-ranged (Néel) magnetic order at zero temperature. Within this framework and in the self-consistent Born approximation, we perform systematic calculations of the average double occupancy, the electronic density of states, the spectral function and the optical conductivity. Qualitatively, our method reproduces the lower and upper Hubbard bands, the spectral-weight transfer into a coherent quasiparticle band at their lower edges and the renormalisation of the Mott gap, which is associated with holon-doublon binding, due to the interactions of both quasiparticle species with the magnons. The zeros of the Green function at the chemical potential give the Luttinger volume, the poles of the self-energy reflect the underlying quasiparticle dispersion with a spin-renormalised hopping parameter and the optical gap is directly related to the Mott gap. Quantitatively, the square-lattice Hubbard model is one of the best-characterised problems in correlated condensed matter and many numerical calculations, all with different strengths and weaknesses, exist with which to benchmark our approach. From the semi-quantitative accuracy of our results for all but the weakest interaction strengths, we conclude that a self-consistent treatment of the spin-fluctuation effects on the charge degrees of freedom captures all the essential physics of the antiferromagnetic Mott-Hubbard insulator. We remark in addition that an analytical approximation with these properties serves a vital function in developing a full understanding of the

  5. New dinuclear palladium(II) complexes: Studies of the nucleophilic substitution reactions, DNA/BSA interactions and cytotoxic activity.

    Science.gov (United States)

    Ćoćić, Dušan; Jovanović, Snežana; Nišavić, Marija; Baskić, Dejan; Todorović, Danijela; Popović, Suzana; Bugarčić, Živadin D; Petrović, Biljana

    2017-10-01

    Six new dinuclear Pd(II) complexes, [{Pd(2,2'-bipy)Cl} 2 (μ-pz)](ClO 4 ) 2 (Pd1), [{Pd(dach)Cl} 2 (μ-pz)](ClO 4 ) 2 (Pd2), [{Pd(en)Cl} 2 (μ-pz)](ClO 4 ) 2 (Pd3), [{Pd(2,2'-bipy)Cl} 2 (μ-4,4'-bipy)](ClO 4 ) 2 (Pd4), [{Pd(dach)Cl} 2 (μ-4,4'-bipy)](ClO 4 ) 2 (Pd5) and [{Pd(en)Cl} 2 (μ-4,4'-bipy)](ClO 4 ) 2 (Pd6) (where 2,2'-bipy=2,2'-bipyridyl, pz=pyrazine, dach=trans-(±)-1,2-diaminocyclohexane, en=ethylenediamine, 4,4'-bipy=4,4'-bipyridyl) have been synthesized and characterized by elemental microanalysis, IR, 1 H NMR and MALDI-TOF mass spectrometry. The pK a values of corresponding diaqua complexes were determined by spectrophotometric pH titration. Substitution reactions with thiourea (Tu), l-methionine (l-Met), l-cysteine (l-Cys), l-histidine (l-His) and guanosine-5'-monophosphate (5'-GMP) were studied under the pseudo-first order conditions at pH7.2. Reactions of Pd1 with Tu, l-Met and l-Cys were followed by decomposition of complexes, while structures of dinuclear complexes were preserved during the substitution with nitrogen donors. Interactions with calf-thymus DNA (CT-DNA) were followed by absorption spectroscopy and fluorescence quenching measurements. All complexes can bind to CT-DNA exhibiting high intrinsic binding constants (K b =10 4 -10 5 M -1 ). Competitive studies with ethidium bromide (EB) have shown that complexes can displace DNA-bound EB. High values of binding constants towards bovine serum albumin protein (BSA) indicate good binding affinity. Finally, all complexes showed moderate to high cytotoxic activity against HeLa (human cervical epithelial carcinoma cell lines) and MDA-MB-231 (human breast epithelial carcinoma cell lines) tumor cell lines inducing apoptotic type cell death, whereas normal fibroblasts were significantly less sensitive. The impact on cell cycle of these cells was distinctive, where Pd4, Pd5 and Pd6 showed the most prominent effect arresting MDA-MB-231 (human lung fibroblast cell lines) cell in G1/S phase of cell

  6. Superconductivity and antiferromagnetism in cuprates and pnictides: Evidence of the role of Coulomb correlation

    International Nuclear Information System (INIS)

    Fan, J.D.; Malozovsky, Y.M.

    2013-01-01

    Highlights: • In a layered 2D cuprates the long-range order antiferromagnetism is driven mainly by the Van Hove singularity. • The long-range antiferromagnetism quickly disappear with doping away from the Van Hove singularity. • For pnictides the antiferromagnetism exists as a result of the nesting condition. • Since the doping steadily changes the nesting conditions, the antiferromagnetism and superconductivity may coexist. -- Abstract: We consider the Hubbard model in terms of the perturbative diagrammatic approach (UN F ⩽1) where the interaction between two electrons with antiparallel spins in the lowest order of perturbation is described by the short-range repulsive contact (on-site) interaction (U>0). We argue that in layered 2D cuprates the long-range order antiferromagnetism is driven mainly by the Van Hove singularity, whereas in the case of pnictides the antiferromagnetism exists as a result of the nesting condition. We show that when the interaction is quite strong (UN F ≈1) in the case of the Van Hove singularity the electron system undergoes the antiferromagnetic phase transition with the log-range order parameter and large insulating gap. The long-range antiferromagnetism quickly disappear, as shown, with the doping away from the Van Hove singularity, but the antiferromagnetic short-range correlation persists (UN F < 1) due to Coulomb repulsive interaction which is the mechanism for superconductivity in cuprates. We argue that in the case of pnictides the antiferromagnetism appears when the nesting conditions for the Fermi surface are met. Since the doping steadily changes the nesting conditions, the antiferromagnetism and superconductivity may coexist as has been observed in pnictides. We show that the proximity of the antiferromagnetism and superconductivity implies the repulsive interaction between electrons, which turns into attractive between quasiparticles as shown by the authors in the article published on the same issue as this one

  7. Intermolecular interaction potentials of the methane dimer from the local density approximation

    International Nuclear Information System (INIS)

    Chen Xiangrong; Bai Yulin; Zhu Jun; Yang Xiangdong

    2004-01-01

    The intermolecular interaction potentials of methane (CH 4 ) dimer are calculated within the density functional theory in the local density approximation (LDA). It is found that the calculated potentials have minima when the intermolecular distance of CH 4 dimer is about 7.0 a.u., which is in good agreement with the experiment. The depth of the potential is 0.017 eV. The results obtained by our LDA calculations seem to agree well with those obtained by MP2, MP3, and CCSD from the Moeller-Plesset and coupled cluster methods by Tsuzuki et al. and with the experimental data

  8. Antiferromagnetic order in the Hubbard model on the Penrose lattice

    Science.gov (United States)

    Koga, Akihisa; Tsunetsugu, Hirokazu

    2017-12-01

    We study an antiferromagnetic order in the ground state of the half-filled Hubbard model on the Penrose lattice and investigate the effects of quasiperiodic lattice structure. In the limit of infinitesimal Coulomb repulsion U →+0 , the staggered magnetizations persist to be finite, and their values are determined by confined states, which are strictly localized with thermodynamics degeneracy. The magnetizations exhibit an exotic spatial pattern, and have the same sign in each of cluster regions, the size of which ranges from 31 sites to infinity. With increasing U , they continuously evolve to those of the corresponding spin model in the U =∞ limit. In both limits of U , local magnetizations exhibit a fairly intricate spatial pattern that reflects the quasiperiodic structure, but the pattern differs between the two limits. We have analyzed this pattern change by a mode analysis by the singular value decomposition method for the fractal-like magnetization pattern projected into the perpendicular space.

  9. NMR relaxation rate in quasi one-dimensional antiferromagnets

    Science.gov (United States)

    Capponi, Sylvain; Dupont, Maxime; Laflorencie, Nicolas; Sengupta, Pinaki; Shao, Hui; Sandvik, Anders W.

    We compare results of different numerical approaches to compute the NMR relaxation rate 1 /T1 in quasi one-dimensional (1d) antiferromagnets. In the purely 1d regime, recent numerical simulations using DMRG have provided the full crossover behavior from classical regime at high temperature to universal Tomonaga-Luttinger liquid at low-energy (in the gapless case) or activated behavior (in the gapped case). For quasi 1d models, we can use mean-field approaches to reduce the problem to a 1d one that can be studied using DMRG. But in some cases, we can also simulate the full microscopic model using quantum Monte-Carlo techniques. This allows to compute dynamical correlations in imaginary time and we will discuss recent advances to perform stochastic analytic continuation to get real frequency spectra. Finally, we connect our results to experiments on various quasi 1d materials.

  10. Magnetocaloric properties of a frustrated Blume-Capel antiferromagnet

    Directory of Open Access Journals (Sweden)

    Žukovič Milan

    2014-07-01

    Full Text Available Low-temperature magnetization processes and magnetocaloric properties of a geometrically frustrated spin-1 Blume-Capel model on a triangular lattice are studied by Monte Carlo simulations. The model is found to display qualitatively different behavior depending on the sign of the single-ion anisotropy D. For positive values of D we observe two magnetization plateaus, similar to the spin-1/2 Ising antiferromagnet, and negative isothermal entropy changes for any field intensity. For a range of small negative values of D there are four magnetization plateaus and the entropy changes can be either negative or positive, depending on the field. If D is negative but large in absolute value then the entropy changes are solely positive.

  11. Antiferromagnetic ordering in GdRhIn{sub 5}

    Energy Technology Data Exchange (ETDEWEB)

    Latka, K.; Rams, M. [Marian Smoluchowski Inst. of Physics, Jagiellonian Univ., Krakow (Poland); Kmiec, R.; Pacyna, A.W. [Henryk Niewodniczanski Inst. of Nuclear Physics, Polish Academy of Sciences, Krakow (Poland); Zaremba, V.I. [Inorganic Chemistry Dept., Ivan Franko National Univ. of Lviv, Lviv (Ukraine); Inst. fuer Anorganische und Analytische Chemie, Westfaelische Wilhelms-Univ. Muenster (Germany); Poettgen, R. [Inst. fuer Anorganische und Analytische Chemie, Westfaelische Wilhelms-Univ. Muenster (Germany)

    2004-09-01

    A polycrystalline sample of tetragonal GdRhIn{sub 5} (HoCoGa{sub 5} type, space group P4/mmm) was obtained by induction melting of the elements in a glassy carbon crucible in a water-cooled sample chamber and subsequent annealing at 670 K. X-ray powder data yielded the cell parameters a = 460.65(7), c = 743.52(12) pm. The magnetic and electronic properties of GdRhIn{sub 5} have been studied by magnetic susceptibility, electrical resistivity, and {sup 155}Gd Moessbauer spectroscopic measurements. Antiferromagnetic ordering is detected at 41.0(2) K. The results are discussed using a simple molecular field approximation. (orig.)

  12. Control and manipulation of antiferromagnetic skyrmions in racetrack

    Science.gov (United States)

    Xia, Haiyan; Jin, Chendong; Song, Chengkun; Wang, Jinshuai; Wang, Jianbo; Liu, Qingfang

    2017-12-01

    Controllable manipulations of magnetic skyrmions are essential for next-generation spintronic devices. Here, the duplication and merging of skyrmions, as well as logical AND and OR functions, are designed in antiferromagnetic (AFM) materials with a cusp or smooth Y-junction structures. The operational time are in the dozens of picoseconds, enabling ultrafast information processing. A key factor for the successful operation is the relatively complex Y-junction structures, where domain walls propagate through in a controlled manner, without significant risks of pinning, vanishing or unwanted depinning of existing domain walls, as well as the nucleation of new domain walls. The motions of a multi-bit, namely the motion of an AFM skyrmion-chain in racetrack, are also investigated. Those micromagnetic simulations may contribute to future AFM skyrmion-based spintronic devices, such as nanotrack memory, logic gates and other information processes.

  13. Performance of synthetic antiferromagnetic racetrack memory: domain wall versus skyrmion

    International Nuclear Information System (INIS)

    Tomasello, R; Puliafito, V; Martinez, E; Manchon, A; Ricci, M; Carpentieri, M; Finocchio, G

    2017-01-01

    A storage scheme based on racetrack memory, where the information can be coded in a domain or a skyrmion, seems to be an alternative to conventional hard disk drive for high density storage. Here, we perform a full micromagnetic study of the performance of synthetic antiferromagnetic (SAF) racetrack memory in terms of velocity and sensitivity to defects by using experimental parameters. We find that, to stabilize a SAF skyrmion, the Dzyaloshinskii–Moriya interaction in the top and the bottom ferromagnet should have an opposite sign. The velocity of SAF skyrmions and SAF Néel domain walls are of the same order and can reach values larger than 1200 m s −1 if a spin–orbit torque from the spin-Hall effect with opposite sign is applied to both ferromagnets. The presence of disordered anisotropy in the form of randomly distributed grains introduces a threshold current for both SAF skyrmions and SAF domain walls motions. (paper)

  14. Performance of synthetic antiferromagnetic racetrack memory: domain wall versus skyrmion

    KAUST Repository

    Tomasello, R

    2017-06-20

    A storage scheme based on racetrack memory, where the information can be coded in a domain or a skyrmion, seems to be an alternative to conventional hard disk drive for high density storage. Here, we perform a full micromagnetic study of the performance of synthetic antiferromagnetic (SAF) racetrack memory in terms of velocity and sensitivity to defects by using experimental parameters. We find that, to stabilize a SAF skyrmion, the Dzyaloshinskii–Moriya interaction in the top and the bottom ferromagnet should have an opposite sign. The velocity of SAF skyrmions and SAF Néel domain walls are of the same order and can reach values larger than 1200 m s−1 if a spin–orbit torque from the spin-Hall effect with opposite sign is applied to both ferromagnets. The presence of disordered anisotropy in the form of randomly distributed grains introduces a threshold current for both SAF skyrmions and SAF domain walls motions.

  15. Equivalence of the O( n) vector ferromagnetic and antiferromagnetic models

    Science.gov (United States)

    Sousa, J. Ricardo de

    The effective-field renormalization group (EFRG) approach is used to find the Néel temperature ( TN) of the O( n) vector model with antiferromagnetic (AF) interaction. The EFRG method is illustrated by employing approximations in which clusters with one ( N‧=1) and two ( N=2) spins are used. The critical temperature TN is obtained as a function of component ( n) and coordination ( z) numbers. For all values of n and z we show that TN= Tc, where Tc is the Curie temperature for the ferromagnetic (F) case. As a comparison, the results of the quantum Heisenberg model ( n=3) with F and AF interactions are also presented, and we find that TN> Tc, which is different from the classical result Tc= TN.

  16. Evolution of topological features in finite antiferromagnetic Heisenberg chains

    International Nuclear Information System (INIS)

    Chen Changfeng

    2003-01-01

    We examine the behavior of nonlocal topological order in finite antiferromagnetic Heisenberg chains using the density matrix renormalization group techniques. We find that chains with even and odd site parity show very different behavior in the topological string order parameter, reflecting interesting interplay of the intrinsic magnetic correlation and the topological term in the chains. Analysis of the calculated string order parameter as a function of the chain length and the topological angle indicates that S=1/2 and S=1 chains show special behavior while all S>1 chains have similar topological structure. This result supports an earlier conjecture on the classification of quantum spin chains based on an analysis of their phase diagrams. Implications of the topological behavior in finite quantum spin chains are discussed

  17. Uranium nitride: a cubic antiferromagnet with anisotropic critical behavior

    International Nuclear Information System (INIS)

    Buyers, W.J.L.; Holden, T.M.; Svensson, E.C.; Lander, G.H.

    1977-11-01

    Highly anisotropic critical scattering associated with the transition at T/sub N/ = 49.5 K to the type-I antiferromagnetic structure has been observed in uranium nitride. The transverse susceptibility is found to be unobservably small. The longitudinal susceptibility diverges at T/sub N/ and its anisotropy shows that the spins within the (001) ferromagnetic sheets of the [001] domain are much more highly correlated than they are with the spins lying in adjacent (001) sheets. The correlation range within the sheets is much greater than that expected for a Heisenberg system with the same T/sub N/. The rod-like scattering extended along the spin and domain direction is reminiscent of two-dimensional behavior. The results are inconsistent with a simple localized model and may reflect the itinerant nature of the 5f electrons

  18. Magnetization reversal in weak ferrimagnets and canted antiferromagnets

    International Nuclear Information System (INIS)

    Kageyama, H.; Khomskii, D.I.; Levitin, R.Z.; Markina, M.M.; Okuyama, T.; Uchimoto, T.; Vasil'ev, A.N.

    2003-01-01

    In some ferrimagnets the total magnetization vanishes at a certain compensation temperature T*. In weak magnetic fields, the magnetization can change sign at T* (the magnetization reversal). Much rarer is observation of ferrimagnetic-like response in canted antiferromagnets, where the weak ferromagnetic moment is due to the tilting of the sublattice magnetizations. The latter phenomenon was observed in nickel (II) formate dihydrate Ni(HCOO) 2 ·2H 2 O. The observed weak magnetic moment increases initially below T N =15.5 K, equals zero at T*=8.5 K and increases again at lowering temperature. The sign of the low-field magnetization at any given temperature is determined by the sample's magnetic prehistory and the signs are opposite to each other at T N

  19. Highly selective and sensitive macrocycle-based dinuclear foldamer for fluorometric and colorimetric sensing of citrate in water.

    Science.gov (United States)

    Rhaman, Md Mhahabubur; Hasan, Mohammad H; Alamgir, Azmain; Xu, Lihua; Powell, Douglas R; Wong, Bryan M; Tandon, Ritesh; Hossain, Md Alamgir

    2018-01-10

    The selective detection of citrate anions is essential for various biological functions in living systems. A quantitative assessment of citrate is required for the diagnosis of various diseases in the human body; however, it is extremely challenging to develop efficient fluorescence and color-detecting molecular probes for sensing citrate in water. Herein, we report a macrocycle-based dinuclear foldamer (1) assembled with eosin Y (EY) that has been studied for anion binding by fluorescence and colorimetric techniques in water at neutral pH. Results from the fluorescence titrations reveal that the 1·EY ensemble strongly binds citrate anions, showing remarkable selectivity over a wide range of inorganic and carboxylate anions. The addition of citrate anions to the 1·EY adduct led to a large fluorescence enhancement, displaying a detectable color change under both visible and UV light in water up to 2 μmol. The biocompatibility of 1·EY as an intracellular carrier in a biological system was evaluated on primary human foreskin fibroblast (HF) cells, showing an excellent cell viability. The strong binding properties of the ensemble allow it to be used as a highly sensitive, detective probe for biologically relevant citrate anions in various applications.

  20. The dapE-encoded N-succinyl-l,l-diaminopimelic acid desuccinylase from Haemophilus influenzae is a dinuclear metallohydrolase.

    Science.gov (United States)

    Cosper, Nathaniel J; Bienvenue, David L; Shokes, Jacob E; Gilner, Danuta M; Tsukamoto, Takashi; Scott, Robert A; Holz, Richard C

    2003-12-03

    The Zn K-edge extended X-ray absorption fine structure (EXAFS) spectra, of the dapE-encoded N-succinyl-l,l-diaminopimelic acid desuccinylase (DapE) from Haemophilus influenzae have been recorded in the presence of one or two equivalents of Zn(II) (i.e. [Zn_(DapE)] and [ZnZn(DapE)]). The Fourier transforms of the Zn EXAFS are dominated by a peak at ca. 2.0 A, which can be fit for both [Zn_(DapE)] and [ZnZn(DapE)], assuming ca. 5 (N,O) scatterers at 1.96 and 1.98 A, respectively. A second-shell feature at ca. 3.34 A appears in the [ZnZn(DapE)] EXAFS spectrum but is significantly diminished in [Zn_(DapE)]. These data show that DapE contains a dinuclear Zn(II) active site. Since no X-ray crystallographic data are available for any DapE enzyme, these data provide the first glimpse at the active site of DapE enzymes. In addition, the EXAFS data for DapE incubated with two competitive inhibitors, 2-carboxyethylphosphonic acid and 5-mercaptopentanoic acid, are also presented.

  1. Two luminescent frameworks constructed from lead(II) salts with carboxylate ligands containing dinuclear lead(II) units

    International Nuclear Information System (INIS)

    Zhu Xiandong; Li Xiaoju; Liu Qingyan; Lue Jian; Guo Zhengang; He Jinrun; Li Yafeng; Cao Rong

    2007-01-01

    Two luminescent Pb(II) coordination frameworks containing dinuclear lead(II) units, [Pb(PYDC)(H 2 O)] n (1) and [Pb(HPHT)] n (2) have been prepared by the self-assembly of lead(II) salts with pyridinecarboxylate and benzenecarboxylate. Single-crystal X-ray diffraction analyses reveal that compound 1 is a three-dimensional architecture consisting of Pb 2 O 2 dimeric building units, whereas compound 2 is a two-dimensional layer structure containing one-dimensional lead-oxide chains. The luminescent properties of 1 and 2 have been investigated in the solid state at room temperature, indicating structure-dependent photoluminescent properties of the coordination frameworks. - Graphical abstract: Two luminescent Pb(II) coordination frameworks, [Pb(PYDC)(H 2 O)] n (1) and [Pb(HPHT)] n (2) have been prepared. Single-crystal analyses reveal that compound 1 is a three-dimensional architecture consisting of Pb 2 O 2 dimeric building units, whereas compound 2 is a two-dimensional layer structure containing one-dimensional lead-oxide chains. The luminescent properties have been investigated, indicating structure-dependent photoluminescent properties of the coordination frameworks

  2. Dinuclear Silver(I) and Copper(II) Complexes of Hexadentate Macrocyclic Ligands Containing p-Xylyl Spacers

    DEFF Research Database (Denmark)

    McKenzie, Christine J.; Nielsen, Lars Preuss; Søtofte, Inger

    1998-01-01

    The cyclocondensation of terephthalic aldehyde with N,N-bis(3-aminopropyl)-methylamine in the presence of silver(I) gives the dinuclear tetramine Schiff base macrocyclic complex, [Ag2L1](NO3)2 (L1=7,22-N,N'-dimethyl-3,7,11,18, 22,26-hexaazatricyclo[26.2.21.18.213.16]-tetratricosa-2,11,13,15,1 7......,26,28,30,31,33-decaene). [Ag2L1](NO3)2 crystallizes in the monoclinic space group P21/c, with a=14.153(6), b=12.263(4), c=9.220(2) Å, beta=97.52(3) Å and Z=2. The silver ions are strongly coordinated at each end of the macrocycle by the two imine nitrogen atoms [2.177(3) and 2.182(3) Å] with close interatomic...... interactions to an oxygen atom of a nitrate ion and an amine nitrogen atom [2.580(2) and 2.690(2) Å]. The Ag...Ag distance is 6.892(3) Å. The free tetraimine macrocycle, L1, was obtained by treatment of [Ag2L1](NO3)2 with an excess of iodide, and the reduced derivative 7,22-N,N'-dimethyl-3...

  3. Blue-emitting dinuclear N-heterocyclic dicarbene gold(I) complex featuring a nearly unit quantum yield

    KAUST Repository

    Baron, Marco

    2012-02-06

    Dinuclear N-heterocyclic dicarbene gold(I) complexes of general formula [Au 2(RIm-Y-ImR) 2](PF 6) 2 (R = Me, Cy; Y = (CH 2) 1-4, o-xylylene, m-xylylene) have been synthesized and screened for their luminescence properties. All the complexes are weakly emissive in solution whereas in the solid state some of them show significant luminescence intensities. In particular, crystals or powders of the complex with R = Me, Y = (CH 2) 3 exhibit an intense blue emission (λ max = 450 nm) with a high quantum yield (Φ em = 0.96). The X-ray crystal structure of this complex is characterized by a rather short intramolecular Au•••Au distance (3.272 Ǻ). Time dependent density functional theory (TDDFT) calculations have been used to calculate the UV/vis properties of the ground state as well as of the first excited state of the complex, the latter featuring a significantly shorter Au•••Au distance. © 2012 American Chemical Society.

  4. Blue-emitting dinuclear N-heterocyclic dicarbene gold(I) complex featuring a nearly unit quantum yield

    KAUST Repository

    Baron, Marco; Tubaro, Cristina; Biffis, Andrea; Basato, Marino; Graiff, Claudia; Poater, Albert; Cavallo, Luigi; Armaroli, Nicola; Accorsi, Gianluca

    2012-01-01

    Dinuclear N-heterocyclic dicarbene gold(I) complexes of general formula [Au 2(RIm-Y-ImR) 2](PF 6) 2 (R = Me, Cy; Y = (CH 2) 1-4, o-xylylene, m-xylylene) have been synthesized and screened for their luminescence properties. All the complexes are weakly emissive in solution whereas in the solid state some of them show significant luminescence intensities. In particular, crystals or powders of the complex with R = Me, Y = (CH 2) 3 exhibit an intense blue emission (λ max = 450 nm) with a high quantum yield (Φ em = 0.96). The X-ray crystal structure of this complex is characterized by a rather short intramolecular Au•••Au distance (3.272 Ǻ). Time dependent density functional theory (TDDFT) calculations have been used to calculate the UV/vis properties of the ground state as well as of the first excited state of the complex, the latter featuring a significantly shorter Au•••Au distance. © 2012 American Chemical Society.

  5. Effect of antiferromagnetic layer thickness on exchange bias, training effect, and magnetotransport properties in ferromagnetic/antiferromagnetic antidot arrays

    Energy Technology Data Exchange (ETDEWEB)

    Gong, W. J.; Liu, W., E-mail: wliu@imr.ac.cn; Feng, J. N.; Zhang, Z. D. [Shenyang National Laboratory for Materials Science, Institute of Metal Research, Chinese Academy of Sciences, Shenyang 110016 (China); Kim, D. S.; Choi, C. J. [Functional Materials Division, Korea Institute of Materials Science, 531 Changwon- daero, Changwon 631-831 (Korea, Republic of)

    2014-04-07

    The effect of antiferromagnetic (AFM) layer on exchange bias (EB), training effect, and magnetotransport properties in ferromagnetic (FM) /AFM nanoscale antidot arrays and sheet films Ag(10 nm)/Co(8 nm)/NiO(t{sub NiO})/Ag(5 nm) at 10 K is studied. The AFM layer thickness dependence of the EB field shows a peak at t{sub NiO} = 2 nm that is explained by using the random field model. The misalignment of magnetic moments in the three-dimensional antidot arrays causes smaller decrease of EB field compared with that in the sheet films for training effect. The anomalous magnetotransport properties, in particular positive magnetoresistance (MR) for antidot arrays but negative MR for sheet films are found. The training effect and magnetotransport properties are strongly affected by the three-dimensional spin-alignment effects in the antidot arrays.

  6. A neutron scattering study on the antiferromagnet in an exchange biased systems

    Energy Technology Data Exchange (ETDEWEB)

    Solina, Danica; Lott, Dieter; Fenske, Jochen; Schreyer, Andreas [Institute of Materials Research, GKSS Research Centre, Geesthacht (Germany); Schmidt, Wolfgang [Institut-Laue-Langevin, Grenoble (France); Wu, Yu-Chang; Lai, Chih-Huang [Department of Materials Science and Engineering, National Tsing Hua University, HsinChu (China)

    2008-07-01

    The magnetic structure of single crystal antiferromagnetic PtMn that biases CoFe has been studied using neutron scattering. Polarized neutron reflection (PNR) was used to determine the switching behaviour of the ferromagnetic layer and polarized neutron diffraction (PND) to probe the magnetic configuration of the anti-ferromagnetic layer. PNR suggests a combination of rotation and domain formation. Changes were observed in the PND patterns taken at points around the hysteresis loop. The diffraction data has been simulated with a 'twisting' of part of the anti-ferromagnetic layer as the ferromagnetic layer changes.

  7. Single-site approximation for the s-f model of antiferromagnetic semiconductors

    International Nuclear Information System (INIS)

    Takahashi, Masao; Nolting, Wolfgang

    2001-01-01

    For the s-f model of an antiferromagnetic semiconductor, the effect of the antiferromagnetic ordering of the localized spins on the conduction-electron state is investigated over a wide range of exchange strengths by combining the effective-medium approach with the Green's function in the 2x2 sublattice Bloch function representation. The band splitting due to the reduced magnetic Brillouin zone occurs below the Neel temperature. There is a marked effect of the thermal fluctuation of the antiferromagnetically ordered localized spins on the conduction electron at the energies near the top (bottom) of the lower- (higher-) energy subband

  8. Catalytic Intermolecular Cross-Couplings of Azides and LUMO-Activated Unsaturated Acyl Azoliums

    KAUST Repository

    Li, Wenjun

    2017-02-15

    An example for the catalytic synthesis of densely functionalized 1,2,3-triazoles through a LUMO activation mode has been developed. The protocol is enabled by intermolecular cross coupling reactions of azides with in situ-generated alpha,beta-unsaturated acyl azoliums. High yields and broad scope as well as the investigation of reaction mechanism are reported.

  9. Ab initio and Gordon--Kim intermolecular potentials for two nitrogen molecules

    International Nuclear Information System (INIS)

    Ree, F.H.; Winter, N.W.

    1980-01-01

    Both ab initio MO--LCAO--SCF and the electron-gas (or Gordon--Kim) methods have been used to compute the intermolecular potential (Phi) of N 2 molecules for seven different N 2 --N 2 orientations. The ab initio calculations were carried out using a [4s3p] contracted Gaussian basis set with and without 3d polarization functions. The larger basis set provides adequate results for Phi>0.002 hartree or intermolecular separations less than 6.5--7 bohr. We use a convenient analytic expression to represent the ab initio data in terms of the intermolecular distance and three angles defining the orientations of the two N 2 molecules. The Gordon--Kim method with Rae's self-exchange correction yields Phi, which agrees reasonably well over a large repulsive range. However, a detailed comparison of the electron kinetic energy contributions shows a large difference between the ab initio and the Gordon--Kim calculations. Using the ab initio data we derive an atom--atom potential of the two N 2 molecules. Although this expression does not accurately fit the data at some orientations, its spherical average agrees with the corresponding average of the ab initio Phi remarkably well. The spherically averaged ab initio Phi is also compared with the corresponding quantities derived from experimental considerations. The approach of the ab initio Phi to the classical quadrupole--quadrupole interaction at large intermolecular separation is also discussed

  10. Strong Intermolecular Exciton Couplings in Solid-State Circular Dichroism of Aryl Benzyl Sulfoxides

    Czech Academy of Sciences Publication Activity Database

    Padula, Daniele; Di Pietro, S.; Capozzi, M. A. M.; Cardellicchio, C.; Pescitelli, G.

    2014-01-01

    Roč. 26, č. 9 (2014), s. 462-470 ISSN 0899-0042 Institutional support: RVO:61388963 Keywords : organic crystals * TDDFT CD calculations * pairwise additive approximation * two-body effects * intermolecular forces in crystal lattices Subject RIV: CF - Physical ; Theoretical Chemistry Impact factor: 1.886, year: 2014

  11. Salting Effects as an Illustration of the Relative Strength of Intermolecular Forces

    Science.gov (United States)

    Person, Eric C.; Golden, Donnie R.; Royce, Brenda R.

    2010-01-01

    This quick and inexpensive demonstration of the salting of an alcohol out of an aqueous solution illustrates the impact of intermolecular forces on solubility using materials familiar to many students. Ammonium sulfate (fertilizer) is added to an aqueous 35% solution of isopropyl alcohol (rubbing alcohol and water) containing food coloring as a…

  12. Studying Intermolecular Forces with a Dual Gas Chromatography and Boiling Point Investigation

    Science.gov (United States)

    Cunningham, William Patrick; Xia, Ian; Wickline, Kaitlyn; Huitron, Eric Ivan Garcia; Heo, Jun

    2018-01-01

    A procedure for the study of structural differences and intermolecular attraction between ethanol and 1-butanol based in laboratory work is described. This study provides comparisons of data retrieved from both a determination of boiling point and gas chromatography traces for the mixture. The methodology reported here should provide instructors…

  13. Instantaneous normal mode analysis for intermolecular and intramolecular vibrations of water from atomic point of view.

    Science.gov (United States)

    Chen, Yu-Chun; Tang, Ping-Han; Wu, Ten-Ming

    2013-11-28

    By exploiting the instantaneous normal mode (INM) analysis for models of flexible molecules, we investigate intermolecular and intramolecular vibrations of water from the atomic point of view. With two flexible SPC/E models, our investigations include three aspects about their INM spectra, which are separated into the unstable, intermolecular, bending, and stretching bands. First, the O- and H-atom contributions in the four INM bands are calculated and their stable INM spectra are compared with the power spectra of the atomic velocity autocorrelation functions. The unstable and intermolecular bands of the flexible models are also compared with those of the SPC/E model of rigid molecules. Second, we formulate the inverse participation ratio (IPR) of the INMs, respectively, for the O- and H-atom and molecule. With the IPRs, the numbers of the three species participated in the INMs are estimated so that the localization characters of the INMs in each band are studied. Further, by the ratio of the IPR of the H atom to that of the O atom, we explore the number of involved OH bond per molecule participated in the INMs. Third, by classifying simulated molecules into subensembles according to the geometry of their local environments or their H-bond configurations, we examine the local-structure effects on the bending and stretching INM bands. All of our results are verified to be insensible to the definition of H-bond. Our conclusions about the intermolecular and intramolecular vibrations in water are given.

  14. Superfluid and antiferromagnetic phases in ultracold fermionic quantum gases

    International Nuclear Information System (INIS)

    Gottwald, Tobias

    2010-01-01

    In this thesis several models are treated, which are relevant for ultracold fermionic quantum gases loaded onto optical lattices. In particular, imbalanced superfluid Fermi mixtures, which are considered as the best way to realize Fulde-Ferrell-Larkin-Ovchinnikov (FFLO) states experimentally, and antiferromagnetic states, whose experimental realization is one of the next major goals, are examined analytically and numerically with the use of appropriate versions of the Hubbard model. The usual Bardeen-Cooper-Schrieffer (BCS) superconductor is known to break down in a magnetic field with a strength exceeding the size of the superfluid gap. A spatially inhomogeneous spin-imbalanced superconductor with a complex order parameter known as FFLO-state is predicted to occur in translationally invariant systems. Since in ultracold quantum gases the experimental setups have a limited size and a trapping potential, we analyze the realistic situation of a non-translationally invariant finite sized Hubbard model for this purpose. We first argue analytically, why the order parameter should be real in a system with continuous coordinates, and map our statements onto the Hubbard model with discrete coordinates defined on a lattice. The relevant Hubbard model is then treated numerically within mean field theory. We show that the numerical results agree with our analytically derived statements and we simulate various experimentally relevant systems in this thesis. Analogous calculations are presented for the situation at repulsive interaction strength where the N'eel state is expected to be realized experimentally in the near future. We map our analytical results obtained for the attractive model onto corresponding results for the repulsive model. We obtain a spatially invariant unit vector defining the direction of the order parameter as a consequence of the trapping potential, which is affirmed by our mean field numerical results for the repulsive case. Furthermore, we observe

  15. Superfluid and antiferromagnetic phases in ultracold fermionic quantum gases

    Energy Technology Data Exchange (ETDEWEB)

    Gottwald, Tobias

    2010-08-27

    In this thesis several models are treated, which are relevant for ultracold fermionic quantum gases loaded onto optical lattices. In particular, imbalanced superfluid Fermi mixtures, which are considered as the best way to realize Fulde-Ferrell-Larkin-Ovchinnikov (FFLO) states experimentally, and antiferromagnetic states, whose experimental realization is one of the next major goals, are examined analytically and numerically with the use of appropriate versions of the Hubbard model. The usual Bardeen-Cooper-Schrieffer (BCS) superconductor is known to break down in a magnetic field with a strength exceeding the size of the superfluid gap. A spatially inhomogeneous spin-imbalanced superconductor with a complex order parameter known as FFLO-state is predicted to occur in translationally invariant systems. Since in ultracold quantum gases the experimental setups have a limited size and a trapping potential, we analyze the realistic situation of a non-translationally invariant finite sized Hubbard model for this purpose. We first argue analytically, why the order parameter should be real in a system with continuous coordinates, and map our statements onto the Hubbard model with discrete coordinates defined on a lattice. The relevant Hubbard model is then treated numerically within mean field theory. We show that the numerical results agree with our analytically derived statements and we simulate various experimentally relevant systems in this thesis. Analogous calculations are presented for the situation at repulsive interaction strength where the N'eel state is expected to be realized experimentally in the near future. We map our analytical results obtained for the attractive model onto corresponding results for the repulsive model. We obtain a spatially invariant unit vector defining the direction of the order parameter as a consequence of the trapping potential, which is affirmed by our mean field numerical results for the repulsive case. Furthermore, we observe

  16. Correlation functions of electronic and nuclear spins in a Heisenberg antiferromagnet semi-infinite medium

    International Nuclear Information System (INIS)

    Sarmento, E.F.

    1981-01-01

    Results are found for the dynamical correlation functions (or its corresponding Green's functions) among any combination including operator pairs of electronic and nuclear spins in an antiferromagnet semi-infinite medium, at low temperatures T [pt

  17. Topological term of the antiferromagnetic Heisenberg model in 2+1 dimension

    International Nuclear Information System (INIS)

    Wu Ke; Yu Lu; Zhu Chuanjie

    1988-05-01

    It is shown in this note that the two different ways of introducing the topological term in the discussion of the spin 1/2 antiferromagnetic Heisenberg model are identical to each other. (author). 12 refs

  18. One- and Two- Magnon Excitations in a One-Dimensional Antiferromagnet in a Magnetic Field

    DEFF Research Database (Denmark)

    Heilmann, I.U.; Kjems, Jørgen; Endoh, Y.

    1981-01-01

    We have carried out a comprehensive experimental and theoretical study of the inelastic scattering in the one-dimensional near-Heisenberg antiferromagnet (CD3)4NMnCl3 (TMMC) at low temperatures, 0.3...

  19. Non-resonant precession of the neutron magnetic moment in antiferromagnets

    International Nuclear Information System (INIS)

    Skoblin, A.A.

    1995-01-01

    It is shown that the magnetic moment of a neutron moving in an antiferromagnet with a spiral-order magnetic field slowly precesses. Precession pitch strongly depends on the value and direction of the neutron velocity. 4 refs

  20. Ground state configurations in antiferromagnetic ultrathin films with dipolar anisotropy

    International Nuclear Information System (INIS)

    León, H.

    2013-01-01

    The formalism developed in a previous work to calculate the dipolar energy in quasi-two-dimensional crystals with ferromagnetic order is now extended to collinear antiferromagnetic order. Numerical calculations of the dipolar energy are carried out for systems with tetragonally distorted fcc [001] structures, the case of NiO and MnO ultrathin film grown in non-magnetic substrates, where the magnetic phase is a consequence of superexchange and dipolar interactions. The employed approximation allows to demonstrate that dipolar coupling between atomic layers is responsible for the orientation of the magnetization when it differs from the one in a single layer. The ground state energy of a given NiO or MnO film is found to depend not only on the strain, but also on how much the interlayer separation and the 2D lattice constant are changed with respect to the ideal values corresponding to the non-distorted cubic structure. Nevertheless, it is shown that the orientation of the magnetization in the magnetic phase of any of these films is determined by the strain exclusively. A striped phase with the magnetization along the [112 ¯ ] direction appears as the ground state configuration of NiO and MnO ultrathin films. In films with equally oriented stripes along the layers this magnetic phase is twofold degenerate, while in films with multidomain layers it is eightfold degenerate. These results are not in contradiction with experimentally observed out-of-plane or in-plane magnetization of striped phases in NiO and MnO ultrathin films. - Highlights: ► Dipolar energy in collinear antiferromagnetic ultrathin films is calculated. ► Numerical results are presented for distorted fcc [001] structures. ► The lowest energy of a system depends on how the tetragonal distortion is achieved. ► A striped phase with magnetization in the [112 ¯ ] direction is the ground state. ► In multidomain NiO and MnO films it is eightfold degenerate.

  1. New antiferromagnetic semiconductor CuCr1.5Sb0.5S4

    International Nuclear Information System (INIS)

    Kesler, Ya.A.; Koroleva, L.I.; Mikheev, M.G.; Odintsov, A.G.; Filimonov, D.S.

    1993-01-01

    New halcogenide compound with spinel-antiferromagnetic semiconductor CuCr 1.5 Sb 0.5 S 4 are obtained and studied for the first time. Magnetic properties of this compound, namely, magnetization linear dependence, maximum on PHI(T) curve in the low-temperature area and realization of the Curie-Weis law for paramagnetic susceptibility with negative paramagnetic temperature testiby to the fact that this compound is antiferromagnetic

  2. Nuclear spin-magnon relaxation in two-dimensional Heisenberg antiferromagnets

    International Nuclear Information System (INIS)

    Wal, A.J. van der.

    1979-01-01

    Experiments are discussed of the dependence on temperature and magnetic field of the longitudinal relaxation time of single crystals of antiferromagnetically ordered insulators, i.e. in the temperature range below the Neel temperature and in fields up to the spin-flop transition. The experiments are done on 19 F nuclei in the Heisenberg antiferromagnets K 2 MnF 4 and K 2 NiF 4 , the magnetic structure of which is two-dimensional quadratic. (C.F.)

  3. External magnetic field induced anomalies of spin nuclear dynamics in thin antiferromagnetic films

    International Nuclear Information System (INIS)

    Tarasenko, S.V.

    1995-01-01

    It is shown that if the thickness of homogeneously magnetized plate of high-axial antiferromagnetic within H external magnetic field becomes lower the critical one, then the effect of dynamic magnetoelastic interaction on Soul-Nakamura exchange of nuclear spins results in formation of qualitatively new types of spreading nuclear spin waves no else compared neither within the model of unrestricted magnetic nor at H = 0 in case of thin plate of high-axial antiferromagnetic. 10 refs

  4. Spin Dynamics and Critical Fluctuations in a Two-Dimensional Random Antiferromagnet

    DEFF Research Database (Denmark)

    Als-Nielsen, Jens Aage; Birgeneau, R. J.; Guggenheim, H. J.

    1975-01-01

    A comprehensive elastic- and inelastic-neutron-scattering study of the binary mixed antiferromagnet Rb2Mn0.5Ni0.5F4 has been carried out. The pure materials, Rb2MnF4 and Rb2NiF4 are [2d] near-Heisenberg antiferromagnets of the K2NiF4 type. Elastic-scattering experiments demonstrate that the Mn...

  5. Structural Distortion Stabilizing the Antiferromagnetic and Semiconducting Ground State of BaMn2As2

    Directory of Open Access Journals (Sweden)

    Ekkehard Krüger

    2016-09-01

    Full Text Available We report evidence that the experimentally found antiferromagnetic structure as well as the semiconducting ground state of BaMn 2 As 2 are caused by optimally-localized Wannier states of special symmetry existing at the Fermi level of BaMn 2 As 2 . In addition, we find that a (small tetragonal distortion of the crystal is required to stabilize the antiferromagnetic semiconducting state. To our knowledge, this distortion has not yet been established experimentally.

  6. Frustrated Heisenberg Antiferromagnets on Cubic Lattices: Magnetic Structures, Exchange Gaps, and Non-Conventional Critical Behaviour

    OpenAIRE

    Ignatenko, A. N.; Irkhin, V. Yu.

    2016-01-01

    We have studied the Heisenberg antiferromagnets characterized by the magnetic structures with the periods being two times larger than the lattice period. We have considered all the types of the Bravais lattices (simple cubic, bcc and fcc) and divided all these antiferromagnets into 7 classes i.e. 3 plus 4 classes denoted with symbols A and B correspondingly. The order parameter characterizing the degeneracies of the magnetic structures is an ordinary Neel vector for A classes and so-called 4-...

  7. Two-magnon Raman scattering in a spin density wave antiferromagnet

    OpenAIRE

    Schoenfeld, Friedhelm; Kampf, Arno P.; Mueller-Hartmann, Erwin

    1996-01-01

    We present the results for a model calculation of resonant two-magnon Raman scattering in a spin density wave (SDW) antiferromagnet. The resonant enhancement of the two-magnon intensity is obtained from a microscopic analysis of the photon-magnon coupling vertex. By combining magnon-magnon interactions with `triple resonance` phenomena in the vertex function the resulting intensity line shape is found to closely resemble the measured two-magnon Raman signal in antiferromagnetic cuprates. Both...

  8. Antiferromagnetism and d-wave superconductivity in (doped) Mott insulators: A wave function approach

    OpenAIRE

    Weng, Z. Y.; Zhou, Y.; Muthukumar, V. N.

    2003-01-01

    We propose a class of wave functions that provide a unified description of antiferromagnetism and d-wave superconductivity in (doped) Mott insulators. The wave function has a Jastrow form and prohibits double occupancies. In the absence of holes, the wave function describes antiferromagnetism accurately. Off diagonal long range order develops at finite doping and the superconducting order parameter has d-wave symmetry. We also show how nodal quasiparticles and neutral spin excitations can be ...

  9. Condensed, solution and gas phase behaviour of mono- and dinuclear 2,6-diacetylpyridine (dap) hydrazone copper complexes probed by X-ray, mass spectrometry and theoretical calculations.

    Science.gov (United States)

    Neto, Brenno A D; Viana, Barbara F L; Rodrigues, Thyago S; Lalli, Priscila M; Eberlin, Marcos N; da Silva, Wender A; de Oliveira, Heibbe C B; Gatto, Claudia C

    2013-08-28

    We describe the synthesis of novel mononuclear and dinuclear copper complexes and an investigation of their behaviour in solution using mass spectrometry (ESI-MS and ESI-MS/MS) and in the solid state using X-ray crystallography. The complexes were synthesized from two widely used diacetylpryridine (dap) ligands, i.e. 2,6-diacetylpyridinebis(benzoic acid hydrazone) and 2,6-diacetylpyridinebis(2-aminobenzoic acid hydrazone). Theoretical calculations (DFT) were used to predict the complex geometries of these new structures, their equilibrium in solution and energies associated with the transformations.

  10. Synthesis and SMM behaviour of trinuclear versus dinuclear 3d-5f uranyl(v)-cobalt(ii) cation-cation complexes.

    Science.gov (United States)

    Chatelain, Lucile; Tuna, Floriana; Pécaut, Jacques; Mazzanti, Marinella

    2017-05-02

    Trinuclear versus dinuclear heterodimetallic U V O 2 + Co 2+ complexes were selectively assembled via a cation-cation interaction by tuning the ligand. The trimeric complex 2, with a linear [Co-O[double bond, length as m-dash]U[double bond, length as m-dash]O-Co] core, exhibits magnetic exchange and slow relaxation with a reversal barrier of 30.5 ± 0.9 K providing the first example of a U-Co exchange-coupled SMM.

  11. Highly Luminescent Dinuclear Platinum(II) Complexes Incorporating Bis-Cyclometallating Pyrazine-Based Ligands: A Versatile Approach to Efficient Red Phosphors

    OpenAIRE

    Culham, Stacey; Lanoe, Pierre-Henri; Whittle, Victoria; Durrant, Marcus; Williams, Gareth; Kozhevnikov, Valery

    2013-01-01

    A series of luminescent dinuclear platinum(II) complexes incorporating diphenylpyrazine-based bridging ligands ((LH2)-H-n) has been prepared. Both 2,5-diphenylpyrazine ((LH2)-H-2) and 2,3-diphenylpyrazine ((LH2)-H-3) are able to undergo cyclometalation of the two phenyl rings, with each metal ion binding to the two nitrogen atoms of the central heterocycle, giving, after treatment with the anion of dipivaloyl methane (dpm), complexes of formula \\{Pt(dpm)\\}(2)L-n. These compounds are isomers o...

  12. A comparison of DNA binding profiles of dinuclear platinum compounds with polyamine linkers and the trinuclear platinum phase II clinical agent BBR3464

    Czech Academy of Sciences Publication Activity Database

    McGregor, T. D.; Hegmans, A.; Kašpárková, Jana; Neplechová, Kamila; Nováková, Olga; Peňázová, Hana; Vrána, Oldřich; Brabec, Viktor; Farrel, N.

    2002-01-01

    Roč. 7, 4/5 (2002), s. 397-404 ISSN 0949-8257 R&D Projects: GA ČR GA305/99/0695; GA ČR GA301/00/0556; GA ČR GA301/98/P231; GA AV ČR IAA5004101; GA AV ČR IAA7004805 Institutional research plan: CEZ:AV0Z5004920 Keywords : unwinding * dinuclear platinum * hydrogen bonding Subject RIV: BO - Biophysics Impact factor: 3.911, year: 2002

  13. Self assembly of dialkoxo bridged dinuclear Fe(III) complex of pyridoxal Schiff base with C-C bond formation - structure, spectral and magnetic properties

    Czech Academy of Sciences Publication Activity Database

    Murašková, V.; Szabó, N.; Pižl, M.; Hoskovcová, I.; Dušek, Michal; Huber, Š.; Sedmidubský, D.

    2017-01-01

    Roč. 461, May (2017), s. 111-119 ISSN 0020-1693 R&D Projects: GA ČR(CZ) GA15-12653S; GA MŠk LO1603 EU Projects: European Commission(XE) CZ.2.16/3.1.00/24510 Institutional support: RVO:68378271 Keywords : iron(III) dinuclear complex * dialkoxo bridged pyridoxal Schiff base * C-C bond * crystal structure * magnetic properties Subject RIV: BM - Solid Matter Physics ; Magnetism OBOR OECD: Condensed matter physics (including formerly solid state physics, supercond.) Impact factor: 2.002, year: 2016

  14. A density functional theory study of the magnetic exchange coupling in dinuclear manganese(II) inverse crown structures.

    Science.gov (United States)

    Vélez, Ederley; Alberola, Antonio; Polo, Víctor

    2009-12-17

    The magnetic exchange coupling constants between two Mn(II) centers for a set of five inverse crown structures have been investigated by means of a methodology based on broken-symmetry unrestricted density functional theory. These novel and highly unstable compounds present superexchange interactions between two Mn centers, each one with S = 5/2 through anionic "guests" such as oxygen, benzene, or hydrides or through the cationic ring formed by amide ligands and alkali metals (Na, Li). Magnetic exchange couplings calculated at B3LYP/6-31G(d,p) level yield strong antiferromagnetic couplings for compounds linked via an oxygen atom or hydride and very small antiferromagnetic couplings for those linked via a benzene molecule, deprotonated in either 1,4- or 1,3- positions. Analysis of the magnetic orbitals and spin polarization maps provide an understanding of the exchange mechanism between the Mn centers. The dependence of J with respect to 10 different density functional theory potentials employed and the basis set has been analyzed.

  15. Hole spectral functions in lightly doped quantum antiferromagnets

    Science.gov (United States)

    Kar, Satyaki; Manousakis, Efstratios

    2011-11-01

    We study the hole and magnon spectral functions as a function of hole doping in the two-dimensional t-J and t-t'-t''-J models working within the limits of spin-wave theory by linearizing the hole-spin-deviation interaction and by adapting the noncrossing approximation. We find that the staggered magnetization decreases rather rapidly with doping and it goes to zero at a few percent of hole concentration in both t-J and t-t'-t''-J models. Furthermore, our results show that the residue of the quasiparticle peak at G⃗=(±π/2,±π/2) decreases very rapidly with doping. We also find pockets centered at G⃗, (i) with an elliptical shape with large eccentricity along the antinodal direction in the case of the t-J model and (ii) with an almost circular shape in the case of the t-t'-t''-J model. Last, we show that the spectral intensity distribution in the doped antiferromagnet has a waterfall-like pattern along the nodal direction of the Brillouin zone, a feature that is also seen in angle-resolved photoemission spectroscopy measurements.

  16. Magnetoelectric antiferromagnets as platforms for the manipulation of solitons

    Science.gov (United States)

    Zarzuela, Ricardo; Kim, Se Kwon; Tserkovnyak, Yaroslav

    2018-01-01

    We study the magnetic dynamics of magnetoelectric antiferromagnetic thin films, where an unconventional boundary ferromagnetism coexists with the bulk Néel phase below the Néel temperature. The spin exchange between the two order parameters yields an effective low-energy theory that is formally equivalent to that of a ferrimagnet. Dynamics of domain walls and skyrmions are analyzed within the collective-variable approach, from which we conclude that they behave as massive particles moving in a viscous medium subjected to a gyrotropic force. We find that the film thickness can be used as a control parameter for the motion of these solitons. In this regard, it is shown that an external magnetic field can drive the dynamics of domain walls, whose terminal velocity is tunable with the sample thickness. Furthermore, the classification of the skyrmion dynamics is sensitive to the spatial modulation of the sample thickness, which can be easily engineered with the present (thin-film) deposition techniques. Current-driven spin transfer can trigger drifting orbits of skyrmions, which can be utilized as racetracks for these magnetic textures.

  17. Generation of Elliptically Polarized Terahertz Waves from Antiferromagnetic Sandwiched Structure.

    Science.gov (United States)

    Zhou, Sheng; Zhang, Qiang; Fu, Shu-Fang; Wang, Xuan-Zhang; Song, Yu-Ling; Wang, Xiang-Guang; Qu, Xiu-Rong

    2018-04-01

    The generation of elliptically polarized electromagnetic wave of an antiferromagnetic (AF)/dielectric sandwiched structure in the terahertz range is studied. The frequency and external magnetic field can change the AF optical response, resulting in the generation of elliptical polarization. An especially useful geometry with high levels of the generation of elliptical polarization is found in the case where an incident electromagnetic wave perpendicularly illuminates the sandwiched structure, the AF anisotropy axis is vertical to the wave-vector and the external magnetic field is pointed along the wave-vector. In numerical calculations, the AF layer is FeF2 and the dielectric layers are ZnF2. Although the effect originates from the AF layer, it can be also influenced by the sandwiched structure. We found that the ZnF2/FeF2/ZnF2 structure possesses optimal rotation of the principal axis and ellipticity, which can reach up to about thrice that of a single FeF2 layer.

  18. Monte Carlo study of one hole in a quantum antiferromagnet

    International Nuclear Information System (INIS)

    Sorella, S.

    1992-01-01

    Using the standard Quantum Monte Carlo technique for the Hubbard model, I present here a numerical investigation of the hole propagation in a Quantum Antiferromagnet. The calculation is very well stabilized, using selected sized systems and special use of the trial wavefunction that satisfy the close shell condition in presence of an arbitrarily weak Zeeman magnetic field, vanishing in the thermodynamic limit. In this paper the author investigates the question of vanishing or nonvanishing quasiparticle weight, in order to clarify whether the Mott insulator should behave just as conventional insulator with an upper and lower Hubbard band. By comparing the present finite size scaling with several techniques predicting a finite quasiparticle weight the data seem more consistent with a vanishing quasiparticle weight, i.e., as recently suggested by P.W. Anderson the Hubbard-Mott insulator should be characterized by non-trivial excitations which cannot be interpreted in a simple quasi-particle picture. However it cannot be excluded, based only on numerical grounds, that a very small but non vanishing quasiparticle weight should survive in the thermodynamic limit

  19. High magnetic field magnetization of a new triangular lattice antiferromagnet

    Energy Technology Data Exchange (ETDEWEB)

    Zhou, H. D. [Univ. of Tennessee, Knoxville, TN (United States); Los Alamos National Lab. (LANL), Los Alamos, NM (United States). National High Magnetic Field Lab. (MagLab); Stritzinger, Laurel Elaine Winter [Los Alamos National Lab. (LANL), Los Alamos, NM (United States); Harrison, Neil [Los Alamos National Lab. (LANL), Los Alamos, NM (United States)

    2017-03-23

    In CsV(MoO4)2, the magnetic V3+ ions with octahedral oxygen-coordination form a geometrically frustrated triangular lattice. So fare, there is no magnetic properties reported on it. Recently, we successfully grew single crystals of CsV(MoO4)2 by using flux method. The susceptibility shows a sharp drop around 24 K, representing a long range magnetic ordering. To understand the physical properties of this new triangular lattice antiferromagnet (TLAF), we pursued high field magnetization measurements to answer two questions: (i) what is the saturation field, which will be very useful to calculate the exchange interaction of the system? (ii) Will it exhibit spin state transition, such as the up up down phase with 1/3-saturation moment as other TLAFs? Recently, we performed VSM measurements in Cell 8, Tallahassee, NHMFL, the results show that the magnetization reaches 0.38 MuB at 34 T, which is just 19% of the full moment of 2 MuB for V3+ (3d2) ions. Apparently we need higher field to reach 1/3 value or full moment.

  20. Zero Modes and Global Antiferromagnetism in Strained Graphene

    Directory of Open Access Journals (Sweden)

    Bitan Roy

    2014-05-01

    Full Text Available A novel magnetic ground state is reported for the Hubbard Hamiltonian in strained graphene. When the chemical potential lies close to the Dirac point, the ground state exhibits locally both the Néel and ferromagnetic orders, even for weak Hubbard interaction. Whereas the Néel order parameter remains of the same sign in the entire system, the magnetization at the boundary takes the opposite sign from the bulk. The total magnetization vanishes this way, and the magnetic ground state is globally only an antiferromagnet. This peculiar ordering stems from the nature of the strain-induced single-particle zero-energy states, which have support on one sublattice of the honeycomb lattice in the bulk, and on the other sublattice near the boundary of a finite system. We support our claim with the self-consistent numerical calculation of the order parameters, as well as by the Monte Carlo simulations of the Hubbard model in both uniformly and nonuniformly strained honeycomb lattice. The present result is contrasted with the magnetic ground state of the same Hubbard model in the presence of a true magnetic field (and for vanishing Zeeman coupling, which is exclusively Néel ordered, with zero local magnetization everywhere in the system.

  1. Pure spin current manipulation in antiferromagnetically exchange coupled heterostructures

    Science.gov (United States)

    Avilés-Félix, L.; Butera, A.; González-Chávez, D. E.; Sommer, R. L.; Gómez, J. E.

    2018-03-01

    We present a model to describe the spin currents generated by ferromagnet/spacer/ferromagnet exchange coupled trilayer systems and heavy metal layers with strong spin-orbit coupling. By exploiting the magnitude of the exchange coupling (oscillatory RKKY-like coupling) and the spin-flop transition in the magnetization process, it has been possible to produce spin currents polarized in arbitrary directions. The spin-flop transition of the trilayer system originates pure spin currents whose polarization vector depends on the exchange field and the magnetization equilibrium angles. We also discuss a protocol to control the polarization sign of the pure spin current injected into the metallic layer by changing the initial conditions of magnetization of the ferromagnetic layers previously to the spin pumping and inverse spin Hall effect experiments. The small differences in the ferromagnetic layers lead to a change in the magnetization vector rotation that permits the control of the sign of the induced voltage components due to the inverse spin Hall effect. Our results can lead to important advances in hybrid spintronic devices with new functionalities, particularly, the ability to control microscopic parameters such as the polarization direction and the sign of the pure spin current through the variation of macroscopic parameters, such as the external magnetic field or the thickness of the spacer in antiferromagnetic exchange coupled systems.

  2. Spintronic materials and devices based on antiferromagnetic metals

    Directory of Open Access Journals (Sweden)

    Y.Y. Wang

    2017-04-01

    Full Text Available In this paper, we review our recent experimental developments on antiferromagnet (AFM spintronics mainly comprising Mn-based noncollinear AFM metals. IrMn-based tunnel junctions and Hall devices have been investigated to explore the manipulation of AFM moments by magnetic fields, ferromagnetic materials and electric fields. Room-temperature tunneling anisotropic magnetoresistance based on IrMn as well as FeMn has been successfully achieved, and electrical control of the AFM exchange spring is realized by adopting ionic liquid. In addition, promising spin-orbit effects in AFM as well as spin transfer via AFM spin waves reported by different groups have also been reviewed, indicating that the AFM can serve as an efficient spin current source. To explore the crucial role of AFM acting as efficient generators, transmitters, and detectors of spin currents is an emerging topic in the field of magnetism today. AFM metals are now ready to join the rapidly developing fields of basic and applied spintronics, enriching this area of solid-state physics and microelectronics.

  3. Kinetically Inhibited Order in a Diamond-Lattice Antiferromagnet

    International Nuclear Information System (INIS)

    MacDougall, Gregory J.; Gout, Delphine J.; Zarestky, Jerel L.; Ehlers, Georg; Podlesnyak, Andrey A.; McGuire, Michael A.; Mandrus, David; Nagler, Stephen E.

    2011-01-01

    Frustrated magnetic systems exhibit highly degenerate ground states and strong fluctuations, often leading to new physics. An intriguing example of current interest is the antiferromagnet on a diamond lattice, realized physically in the A-site spinel materials. This is a prototypical system in three dimensions where frustration arises from competing interactions rather than purely geometric constraints, and theory suggests the possibility of novel order at low temperature. Here we present a comprehensive single crystal neutron scattering study CoAl2O4, a highly frustrated A-site spinel. We observe strong diffuse scattering that peaks at wavevectors associated with Neel ordering. Below the temperature T*=6.5K, there is a dramatic change in elastic scattering lineshape accompanied by the emergence of well-defined spin-wave excitations. T* had previously been associated with the onset of glassy behavior. Our new results suggest instead that in fact T* signifies a first-order phase transition, but with true long-range order inhibited by the kinetic freezing of domain walls. This scenario might be expected to occur widely in frustrated systems containing first-order phase transitions and is a natural explanation for existing reports of anomalous glassy behavior in other materials.

  4. Antiferromagnetic ordering in the plumbide EuPdPb

    Energy Technology Data Exchange (ETDEWEB)

    Heletta, Lukas; Klenner, Steffen; Block, Theresa; Poettgen, Rainer [Muenster Univ. (Germany). Inst. fuer Anorganische und Analytische Chemie

    2017-07-01

    The plumbide EuPdPb was synthesized in polycrystalline form by reaction of the elements in a sealed niobium ampoule in a muffle furnace. The structure was refined from single-crystal X-ray diffractometer data: TiNiSi type, Pnma, a = 752.4(2), b = 476.0(2), c = 826.8(2) pm, wR2 = 0.0485, 704 F{sup 2} values and 20 variables. The europium atoms are coordinated by two tilted and puckered Pd{sub 3}Pb{sub 3} hexagons (280-289 pm Pd-Pb) with pronounced Eu-Pd bonding (312-339 pm). Temperature-dependent magnetic susceptibility measurements show Curie-Weiss behaviour and an experimental magnetic moment of 7.35(1) μB per Eu atom. EuPdPb orders antiferromagnetically at T{sub N} = 13.8(5) K and shows a metamagnetic transition at a critical field of 15 kOe. {sup 151}Eu Moessbauer spectra confirm divalent europium (δ = -10.04(1) mm s{sup -1}) and show full magnetic hyperfine field splitting (B{sub hf} = 21.1(1) T) at 6 K.

  5. Systematic Introduction of Aromatic Rings to Diphosphine Ligands for Emission Color Tuning of Dinuclear Copper(I) Iodide Complexes.

    Science.gov (United States)

    Okano, Yuka; Ohara, Hiroki; Kobayashi, Atsushi; Yoshida, Masaki; Kato, Masako

    2016-06-06

    We have newly synthesized two solution-stable luminescent dinuclear copper(I) complexes, [Cu2(μ-I)2(dpppy)2] (Cu-py) and [Cu2(μ-I)2(dpppyz)2] (Cu-pyz), where dpppy = 2,3-bis(diphenylphosphino)pyridine and dpppyz = 2,3-bis(diphenylphosphino)pyrazine, using chelating diphosphine ligands composed of N-heteroaromatic rings. X-ray analysis clearly indicates that the molecular structures of Cu-py and Cu-pyz are almost identical with that of the parent complex, [Cu2(μ-I)2(dppb)2] [Cu-bz; dppb = 2,3-bis(diphenylphosphino)benzene]. Complexes Cu-py and Cu-pyz exhibit luminescence [emission quantum yield (Φem) = 0.48 and 0.02, respectively] in the solid state at 298 K. A wide emission color tuning, from 497 to 638 nm (energy = 0.55 eV, with an emission color ranging from green to reddish-orange), was achieved in the solid state by the introduction of pyridinic N atoms into the bridging phenyl group between the two diphenylphosphine groups. Density functional theory calculations suggest that the emission could originate from the effective combination of the metal-to-ligand charge-transfer excited state with the halide-to-ligand charge-transfer excited state. Thus, the emission color change is due to stabilization of the π* levels of the central aryl group in the diphosphine ligand. Furthermore, these copper(I) complexes exhibit thermally activated delayed fluorescence at 298 K because of the small singlet-triplet energy difference (ΔE = 523 and 564 cm(-1) for Cu-py and Cu-pyz, respectively). The stability of these complexes in chloroform, due to the rigid bonds between the diphosphine ligands and the Cu(I) ions, enables the preparation of emissive poly(methyl methacrylate) films by the solution-doping technique.

  6. The effect of strong intermolecular and chemical interactions on the compatibility of polymers

    International Nuclear Information System (INIS)

    Askadskii, Andrei A

    1999-01-01

    The data on compatibility and on the properties of polymer blends are generalised. The emphasis is placed on the formation of strong intermolecular interactions (dipole-dipole interaction and hydrogen bonding) between the components of blends, as well as on the chemical reactions between them. A criterion for the prediction of compatibility of polymers is described in detail. Different cases of compatibility are considered and the dependences of the glass transition temperatures on the composition of blends are analysed. The published data on the effect of strong intermolecular interactions between the blend components on the glass transition temperature are considered. The preparation of interpolymers is described whose macromolecules are composed of incompatible polymers, which leads to the so-called 'forced compatibility.' The bibliography includes 80 references.

  7. Ab initio ground state phenylacetylene-argon intermolecular potential energy surface and rovibrational spectrum

    DEFF Research Database (Denmark)

    Cybulski, Hubert; Fernandez, Berta; Henriksen, Christian

    2012-01-01

    to the axis perpendicular to the phenylacetylene plane and containing the center of mass. The calculated interaction energy is -418.9 cm(-1). To check further the potential, we obtain the rovibrational spectrum of the complex and the results are compared to the available experimental data. (C) 2012 American......We evaluate the phenylacetylene-argon intermolecular potential energy surface by fitting a representative number of ab initio interaction energies to an analytic function. These energies are calculated at a grid of intermolecular geometries, using the CCSD(T) method and the aug-cc-pVDZ basis set...... extended with a series of 3s3p2d1flg midbond functions. The potential is characterized by two equivalent global minima where the Ar atom is located above and below the phenylacetylene plane at a distance of 3.5781 angstrom from the molecular center of mass and at an angle of 9.08 degrees with respect...

  8. Pharmaceutical cocrystals, salts and multicomponent systems; intermolecular interactions and property based design.

    Science.gov (United States)

    Berry, David J; Steed, Jonathan W

    2017-08-01

    As small molecule drugs become harder to develop and less cost effective for patient use, efficient strategies for their property improvement become increasingly important to global health initiatives. Improvements in the physical properties of Active Pharmaceutical Ingredients (APIs), without changes in the covalent chemistry, have long been possible through the application of binary component solids. This was first achieved through the use of pharmaceutical salts, within the last 10-15years with cocrystals and more recently coamorphous systems have also been consciously applied to this problem. In order to rationally discover the best multicomponent phase for drug development, intermolecular interactions need to be considered at all stages of the process. This review highlights the current thinking in this area and the state of the art in: pharmaceutical multicomponent phase design, the intermolecular interactions in these phases, the implications of these interactions on the material properties and the pharmacokinetics in a patient. Copyright © 2017 Elsevier B.V. All rights reserved.

  9. Study of intermolecular interactions in binary mixtures of ethanol in methanol

    Science.gov (United States)

    Maharolkar, Aruna P.; Khirade, P. W.; Murugkar, A. G.

    2016-05-01

    Present paper deals with study of physicochemical properties like viscosity, density and refractive index for the binary mixtures of ethanol and methanol over the entire concentration range were measured at 298.15 K. The experimental data further used to determine the excess properties viz. excess molar volume, excess viscosity, excess molar refraction. The values of excess properties further fitted with Redlich-Kister (R-K Fit) equation to calculate the binary coefficients and standard deviation. The resulting excess parameters are used to indicate the presence of intermolecular interactions and strength of intermolecular interactions between the molecules in the binary mixtures. Excess parameters indicate structure making factor in the mixture predominates in the system.

  10. Catalyst-Controlled and Tunable, Chemoselective Silver-Catalyzed Intermolecular Nitrene Transfer: Experimental and Computational Studies.

    Science.gov (United States)

    Dolan, Nicholas S; Scamp, Ryan J; Yang, Tzuhsiung; Berry, John F; Schomaker, Jennifer M

    2016-11-09

    The development of new catalysts for selective nitrene transfer is a continuing area of interest. In particular, the ability to control the chemoselectivity of intermolecular reactions in the presence of multiple reactive sites has been a long-standing challenge in the field. In this paper, we demonstrate examples of silver-catalyzed, nondirected, intermolecular nitrene transfer reactions that are both chemoselective and flexible for aziridination or C-H insertion, depending on the choice of ligand. Experimental probes present a puzzling picture of the mechanistic details of the pathways mediated by [( t Bu 3 tpy)AgOTf] 2 and (tpa)AgOTf. Computational studies elucidate these subtleties and provide guidance for the future development of new catalysts exhibiting improved tunability in group transfer reactions.

  11. INTERACTIONS: DESIGN, IMPLEMENTATION AND EVALUATION OF A COMPUTATIONAL TOOL FOR TEACHING INTERMOLECULAR FORCES IN HIGHER EDUCATION

    Directory of Open Access Journals (Sweden)

    Francisco Geraldo Barbosa

    2015-12-01

    Full Text Available Intermolecular forces are a useful concept that can explain the attraction between particulate matter as well as numerous phenomena in our lives such as viscosity, solubility, drug interactions, and dyeing of fibers. However, studies show that students have difficulty understanding this important concept, which has led us to develop a free educational software in English and Portuguese. The software can be used interactively by teachers and students, thus facilitating better understanding. Professors and students, both graduate and undergraduate, were questioned about the software quality and its intuitiveness of use, facility of navigation, and pedagogical application using a Likert scale. The results led to the conclusion that the developed computer application can be characterized as an auxiliary tool to assist teachers in their lectures and students in their learning process of intermolecular forces.

  12. Antiferromagnetic CsCrF{sub 5} and canted antiferromagnetism in RbCrF{sub 5} and KCrF{sub 5}

    Energy Technology Data Exchange (ETDEWEB)

    Jagličić, Zvonko, E-mail: zvonko.jaglicic@imfm.si [University of Ljubljana, Faculty of Civil and Geodetic Engineering, and Institute of Mathematics, Physics and Mechanics, Jadranska 19, 1000 Ljubljana (Slovenia); Mazej, Zoran, E-mail: zoran.mazej@ijs.si [Department of Inorganic Chemistry and Technology, Jožef Stefan Institute, Jamova 39, 1000 Ljubljana (Slovenia)

    2017-07-15

    Highlights: • Cr(IV) ions are antiferromagnetically coupled within chains in ACrF{sub 5} (A = Cs, Rb, K). • Small structural difference causes huge difference in magnetic properties below 10 K. • Canted antiferromagnetism has been observed in RbCrF{sub 5} and KCrF{sub 5} at low temperature. - Abstract: In ACrF{sub 5} (A = Cs, Rb, K), Cr(IV) ions are coordinated by six fluoride ligands where the resulting CrF{sub 6} octahedra share cis vertexes to form infinite chains of ([Cr{sup IV}F{sub 5}]{sup −}){sub n}. The geometry of the latter in Cs compound differs from that in K and Rb compounds. The results of investigations of the magnetic behaviour of these compounds have shown that an antiferromagnetic superexchange interaction is present within the chains with J{sub Cs} = −10.2 cm{sup −1}, J{sub Rb} = −13.3 cm{sup −1}, and J{sub K} = −13.1 cm{sup −1}. Additional ferromagnetic-like long-range ordering has been observed in KCrF{sub 5} and RbCrF{sub 5} below 6 K which can be explained, in a correlation with their crystal structures, as canted antiferromagnetism.

  13. Human DNA ligase III bridges two DNA ends to promote specific intermolecular DNA end joining

    Science.gov (United States)

    Kukshal, Vandna; Kim, In-Kwon; Hura, Gregory L.; Tomkinson, Alan E.; Tainer, John A.; Ellenberger, Tom

    2015-01-01

    Mammalian DNA ligase III (LigIII) functions in both nuclear and mitochondrial DNA metabolism. In the nucleus, LigIII has functional redundancy with DNA ligase I whereas LigIII is the only mitochondrial DNA ligase and is essential for the survival of cells dependent upon oxidative respiration. The unique LigIII zinc finger (ZnF) domain is not required for catalytic activity but senses DNA strand breaks and stimulates intermolecular ligation of two DNAs by an unknown mechanism. Consistent with this activity, LigIII acts in an alternative pathway of DNA double strand break repair that buttresses canonical non-homologous end joining (NHEJ) and is manifest in NHEJ-defective cancer cells, but how LigIII acts in joining intermolecular DNA ends versus nick ligation is unclear. To investigate how LigIII efficiently joins two DNAs, we developed a real-time, fluorescence-based assay of DNA bridging suitable for high-throughput screening. On a nicked duplex DNA substrate, the results reveal binding competition between the ZnF and the oligonucleotide/oligosaccharide-binding domain, one of three domains constituting the LigIII catalytic core. In contrast, these domains collaborate and are essential for formation of a DNA-bridging intermediate by adenylated LigIII that positions a pair of blunt-ended duplex DNAs for efficient and specific intermolecular ligation. PMID:26130724

  14. Boiling points of halogenated ethanes: an explanatory model implicating weak intermolecular hydrogen-halogen bonding.

    Science.gov (United States)

    Beauchamp, Guy

    2008-10-23

    This study explores via structural clues the influence of weak intermolecular hydrogen-halogen bonds on the boiling point of halogenated ethanes. The plot of boiling points of 86 halogenated ethanes versus the molar refraction (linked to polarizability) reveals a series of straight lines, each corresponding to one of nine possible arrangements of hydrogen and halogen atoms on the two-carbon skeleton. A multiple linear regression model of the boiling points could be designed based on molar refraction and subgroup structure as independent variables (R(2) = 0.995, standard error of boiling point 4.2 degrees C). The model is discussed in view of the fact that molar refraction can account for approximately 83.0% of the observed variation in boiling point, while 16.5% could be ascribed to weak C-X...H-C intermolecular interactions. The difference in the observed boiling point of molecules having similar molar refraction values but differing in hydrogen-halogen intermolecular bonds can reach as much as 90 degrees C.

  15. An optimized intermolecular force field for hydrogen-bonded organic molecular crystals using atomic multipole electrostatics

    International Nuclear Information System (INIS)

    Pyzer-Knapp, Edward O.; Thompson, Hugh P. G.; Day, Graeme M.

    2016-01-01

    An empirically parameterized intermolecular force field is developed for crystal structure modelling and prediction. The model is optimized for use with an atomic multipole description of electrostatic interactions. We present a re-parameterization of a popular intermolecular force field for describing intermolecular interactions in the organic solid state. Specifically we optimize the performance of the exp-6 force field when used in conjunction with atomic multipole electrostatics. We also parameterize force fields that are optimized for use with multipoles derived from polarized molecular electron densities, to account for induction effects in molecular crystals. Parameterization is performed against a set of 186 experimentally determined, low-temperature crystal structures and 53 measured sublimation enthalpies of hydrogen-bonding organic molecules. The resulting force fields are tested on a validation set of 129 crystal structures and show improved reproduction of the structures and lattice energies of a range of organic molecular crystals compared with the original force field with atomic partial charge electrostatics. Unit-cell dimensions of the validation set are typically reproduced to within 3% with the re-parameterized force fields. Lattice energies, which were all included during parameterization, are systematically underestimated when compared with measured sublimation enthalpies, with mean absolute errors of between 7.4 and 9.0%

  16. Enzyme-like catalysis via ternary complex mechanism: alkoxy-bridged dinuclear cobalt complex mediates chemoselective O-esterification over N-amidation.

    Science.gov (United States)

    Hayashi, Yukiko; Santoro, Stefano; Azuma, Yuki; Himo, Fahmi; Ohshima, Takashi; Mashima, Kazushi

    2013-04-24

    Hydroxy group-selective acylation in the presence of more nucleophilic amines was achieved using acetates of first-row late transition metals, such as Mn, Fe, Co, Cu, and Zn. Among them, cobalt(II) acetate was the best catalyst in terms of reactivity and selectivity. The combination of an octanuclear cobalt carboxylate cluster [Co4(OCOR)6O]2 (2a: R = CF3, 2b: R = CH3, 2c: R = (t)Bu) with nitrogen-containing ligands, such as 2,2'-bipyridine, provided an efficient catalytic system for transesterification, in which an alkoxide-bridged dinuclear complex, Co2(OCO(t)Bu)2(bpy)2(μ2-OCH2-C6H4-4-CH3)2 (10), was successfully isolated as a key intermediate. Kinetic studies and density functional theory calculations revealed Michaelis-Menten behavior of the complex 10 through an ordered ternary complex mechanism similar to dinuclear metallo-enzymes, suggesting the formation of alkoxides followed by coordination of the ester.

  17. Dinuclear NHC-palladium complexes containing phosphine spacers: synthesis, X-ray structures and their catalytic activities towards the Hiyama coupling reaction.

    Science.gov (United States)

    Yang, Jin; Li, Pinhua; Zhang, Yicheng; Wang, Lei

    2014-05-21

    Six dinuclear N-heterocyclic carbene (NHC) palladium complexes, [PdCl2(IMes)]2(μ-dppe) (1), [PdCl2(IPr)]2(μ-dppe) (2), [PdCl2(IMes)]2(μ-dppb) (3), [PdCl2(IPr)]2(μ-dppb) (4), [PdCl2(IMes)]2(μ-dpph) (5), and [PdCl2(IPr)]2(μ-dpph) (6) [IMes = N,N'-bis-(2,4,6-trimethylphenyl)imidazol-2-ylidene; IPr = N,N'-bis-(2,6-di(iso-propyl)phenyl)imidazol-2-ylidene; dppe = 1,2-bis(diphenylphosphino)ethane, dppb = 1,4-bis(diphenylphosphino)butane; and dpph = 1,6-bis(diphenylphosphino)hexane], have been synthesized through bridge-cleavage reactions of chloro-bridged dimeric compounds, [Pd(μ-Cl)(Cl)(NHC)]2, with the corresponding diphosphine ligands. The obtained compounds were fully characterized by (1)H NMR, (13)C NMR and (31)P NMR spectroscopy, FT-IR, elemental analysis and single-crystal X-ray crystallography. Moreover, further explorations of the catalytic potential of the dinuclear carbene palladium complexes as catalysts for the Pd-catalyzed transformations have been performed under microwave irradiation conditions, and the complexes exhibited moderate to good catalytic activity in the Hiyama coupling reaction of trimethoxyphenylsilane with aryl chlorides.

  18. Thermoelectric properties of layered antiferromagnetic CuCrSe2

    International Nuclear Information System (INIS)

    Tewari, Girish C.; Tripathi, T.S.; Yamauchi, Hisao; Karppinen, Maarit

    2014-01-01

    Here we study thermoelectric and magnetic properties of CuCrSe 2 samples sintered at various temperatures. Structural analysis with XRD shows an order-disorder transition for Cr atoms when the sintering temperature is increased above 1273 K. Metal-like electrical resistivity and anomalously large Seebeck coefficient are found about room temperature. Analysis of electrical conductivity and Seebeck coefficient of the partially-disordered phase suggests hopping conduction of charge carriers. For both the ordered and disordered phases magnetic susceptibility follows Curie–Weiss temperature dependence at high temperatures above 150 K and shows an antiferromagnetic transition around 55 K. For the disordered phase, the effective magnetic moment is determined at 3.62 μ B ; this low value in comparison to the spin only value for Cr 3+ of 3.89 μ B indicates spin fluctuations in the paramagnetic state. The thermal conductivity in these phases is low and dominated by the lattice contribution. Values for the thermoelectric figure of merit (ZT) at room temperature are estimated to be 0.17 and 0.05 for the ordered and disordered phases, respectively. - Highlights: • Thermoelectric and magnetic properties of CuCrSe 2 samples are investigated. • The properties strongly depend on the degree of order of chromium atoms. • The degree of order is controlled by the sintering temperature. • Room-temperature figure of merit is estimated at 0.17 for the ordered phase. • For the disordered phase the figure of merit is lower

  19. Theory of the upper critical field in antiferromagnetic superconductors

    International Nuclear Information System (INIS)

    Ro, C.; Levin, K.

    1984-01-01

    We compute the temperature T dependence of the upper critical field H/sub c/2(T) in antiferromagnetic (AF) superconductors. Using a strong-coupling formalism we explicitly treat the effects of the molecular field H/sub Q/, inelastic and elastic spin-fluctuation scattering and magnetic as well as nonmagnetic impurities. A sum rule is used to relate the T dependence of H/sub Q/ to that of the spin-fluctuation scattering. The decreased pair breaking observed below the Neel temperature in SmRh 4 B 4 and the increased pair breaking seen in the AF Chevrel compounds will both occur in our theory for a reasonable choice of parameters. For larger values of the dimensionless spin-exchange coupling constant N(0)J/sup c/f, spin-fluctuation-scattering effects dominate over those of H/sub Q/ and decreased pair breaking is observed below T/sub N/. For smaller values of the coupling constant, the converse is true. Impurity scattering is treated in a self-consistent fashion. As a consequence, the molecular field H/sub Q/ is altered by nonmagnetic impurities. This leads to important pair-breaking effects in H/sub c/2. A physical manifestation of this pair breaking is a qualitative change in the shape of the H/sub c/2 versus T curve, as nonmagnetic impurities are added. We give detailed predictions for the expected effects of these impurities on H/sub c/2 which can be tested experimentally

  20. Enhanced room temperature ferromagnetism in antiferromagnetic NiO nanoparticles

    Energy Technology Data Exchange (ETDEWEB)

    Ravikumar, Patta; Kisan, Bhagaban; Perumal, A., E-mail: perumal@iitg.ernet.in [Department of Physics, Indian institute of Technology Guwahati, Guwahati 781 039 (India)

    2015-08-15

    We report systematic investigations of structural, vibrational, resonance and magnetic properties of nanoscale NiO powders prepared by ball milling process under different milling speeds for 30 hours of milling. Structural properties revealed that both pure NiO and as-milled NiO powders exhibit face centered cubic structure, but average crystallite size decreases to around 11 nm along with significant increase in strain with increasing milling speed. Vibrational properties show the enhancement in the intensity of one-phonon longitudinal optical (LO) band and disappearance of two-magnon band due to size reduction. In addition, two-phonon LO band exhibits red shift due to size-induced phonon confinement effect and surface relaxation. Pure NiO powder exhibit antiferromagnetic nature, which transforms into induced ferromagnetic after size reduction. The average magnetization at room temperature increases with decreasing the crystallite size and a maximum moment of 0.016 μ{sub B}/f.u. at 12 kOe applied field and coercivity of 170 Oe were obtained for 30 hours milled NiO powders at 600 rotation per minute milling speed. The change in the magnetic properties is also supported by the vibrational properties. Thermomagnetization measurements at high temperature reveal a well-defined magnetic phase transition at high temperature (T{sub C}) around 780 K due to induced ferromagnetic phase. Electron paramagnetic resonance (EPR) studies reveal a good agreement between the EPR results and magnetic properties. The observed results are described on the basis of crystallite size variation, defect density, large strain, oxidation/reduction of Ni and interaction between uncompensated surfaces and particle core with lattice expansion. The obtained results suggest that nanoscale NiO powders with high T{sub C} and moderate magnetic moment at room temperature with cubic structure would be useful to expedite for spintronic devices.

  1. Enhanced room temperature ferromagnetism in antiferromagnetic NiO nanoparticles

    Directory of Open Access Journals (Sweden)

    Patta Ravikumar

    2015-08-01

    Full Text Available We report systematic investigations of structural, vibrational, resonance and magnetic properties of nanoscale NiO powders prepared by ball milling process under different milling speeds for 30 hours of milling. Structural properties revealed that both pure NiO and as-milled NiO powders exhibit face centered cubic structure, but average crystallite size decreases to around 11 nm along with significant increase in strain with increasing milling speed. Vibrational properties show the enhancement in the intensity of one-phonon longitudinal optical (LO band and disappearance of two-magnon band due to size reduction. In addition, two-phonon LO band exhibits red shift due to size-induced phonon confinement effect and surface relaxation. Pure NiO powder exhibit antiferromagnetic nature, which transforms into induced ferromagnetic after size reduction. The average magnetization at room temperature increases with decreasing the crystallite size and a maximum moment of 0.016 μB/f.u. at 12 kOe applied field and coercivity of 170 Oe were obtained for 30 hours milled NiO powders at 600 rotation per minute milling speed. The change in the magnetic properties is also supported by the vibrational properties. Thermomagnetization measurements at high temperature reveal a well-defined magnetic phase transition at high temperature (TC around 780 K due to induced ferromagnetic phase. Electron paramagnetic resonance (EPR studies reveal a good agreement between the EPR results and magnetic properties. The observed results are described on the basis of crystallite size variation, defect density, large strain, oxidation/reduction of Ni and interaction between uncompensated surfaces and particle core with lattice expansion. The obtained results suggest that nanoscale NiO powders with high TC and moderate magnetic moment at room temperature with cubic structure would be useful to expedite for spintronic devices.

  2. Pairing-induced kinetic energy lowering in doped antiferromagnets

    International Nuclear Information System (INIS)

    Wrobel, P; Eder, R; Fulde, P

    2003-01-01

    We analyse lowering of the kinetic energy in doped antiferromagnets at the transition to the superconducting state. Measurements of optical conductivity indicate that such unconventional behaviour takes place in underdoped Bi-2212. We argue that the definition of the operator representing the kinetic energy is determined by experimental conditions. The thermodynamic average of that operator is related to the integrated spectral weight of the optical conductivity and thus depends on the cut-off frequency limiting that integral. If the upper limit of the integral lies below the charge transfer gap the spectral weight represents the average of the hopping term in the space restricted to the energy range below the gap. We show that the kinetic energy is indeed lowered at the superconducting transition in the t-J model (tJM), which is an effective model defined in the restricted space. That result is in agreement with experimental observations and may be attributed to the formation of spin polarons and the change of roles which are played by the kinetic and the potential energy in the tJM and in some effective model for spin polarons. The total spectral weight represents the kinetic energy in a model defined in a broader space if the upper limit in the integral of the optical conductivity is set above the gap. We demonstrate that the kinetic energy in the Hubbard model is also lowered in the superconducting state. That result does not agree with experimental observations, indicating that the spectral weight is conserved for all temperatures if the upper limit of the integral is set above the charge transfer gap. This discrepancy suggests that a single band model is not capable of describing in some respects the physics of excitations across the gap

  3. Magnetic and elastic properties of the antiferromagnet uranium mononitride

    International Nuclear Information System (INIS)

    Van Doorn, C.F.

    1976-10-01

    The magnetic and elastic properties of antiferromagnetic uranium mononitride single crystals are studied in the thesis from the measurements of the temperature dependences of the magnetic susceptibility, electrical resistivity and elastic constants. The elastic constants C 11 , C 12 and C 44 were determined in the temperature interval 4 to 300 K by ultrasonic measurements of the five possible wave velocities in the [100] and [110] directions. A test for internal consistency was also made. A dip of about 9 percent occurs in C 11 at a temperature of 5 to 6 K lower than the Neel temperature T(N) (equals about 53 K). Starting at T(N), a renormalization in C 44 is proportional to the square of the sublattice magnetization also occurs. Both these results agree with model calculations which include spin-phonon interactions. The investigation of this anomaly was extended by measuring the electrical resistivity of a sample cut from the same crystal as that on which the elasticity was measured. No anomalous behavior was observed at the temperature where C 11 displays its anomaly. However, a discontinuity in the temperature derivative of the resistance was found at T(N). The possible effect of a magnetic field on the resistivity, as well as on the elasticity, was investigated without any measurable effect. The magnetic susceptibility was measured with a Foner magnetometer between 4 and 1 000 K. It was found that above the Neel temperature the paramagnetic susceptibility followed a revised Curie-Weiss law. In an attempt to ascertain the ionic state of the 5f-uranium ion in UN, use was made of the experimentally determined Weiss constant, spin disorder resistivity and Knight shift. A calculation was made that gave a good representation of the ratio of the experimental susceptibilities along the [100] and [110] directions in the ordered region [af

  4. Chlorodiethylaluminum supported on silica: A dinuclear aluminum surface species with bridging μ2-Cl-ligand as a highly efficient co-catalyst for the Ni-catalyzed dimerization of ethene

    KAUST Repository

    Kermagoret, Anthony; Kerber, Rachel Nathaniel; Conley, Matthew P.; Callens, Emmanuel; Florian, Pierre; Massiot, Dominique; Delbecq, Franç oise; Rozanska, Xavier; Copé ret, Christophe; Sautet, Philippe

    2014-01-01

    -grafted structures was possible by comparison of the experimental NMR signatures with these calculated by DFT on a wide range of models for the aluminum species (mono- versus di-nuclear, mono- versus bis-grafted with bridging Cl or ethyl). Most of the sites were

  5. Rubrene: The interplay between intramolecular and intermolecular interactions determines the planarization of its tetracene core in the solid state

    KAUST Repository

    Sutton, Christopher; Marshall, Michael S.; Sherrill, C. David; Risko, Chad; Bredas, Jean-Luc

    2015-01-01

    exchange-repulsion interactions among the phenyl side groups. Calculations based on available crystallographic structures reveal that planar conformations of the tetracene core in the solid state result from intermolecular interactions that can be tuned

  6. Altering intra- to inter-molecular hydrogen bonding by dimethylsulfoxide: A TDDFT study of charge transfer for coumarin 343

    Science.gov (United States)

    Liu, Xiaochun; Yin, Hang; Li, Hui; Shi, Ying

    2017-04-01

    DFT and TDDFT methods were carried out to investigate the influences of intramolecular and intermolecular hydrogen bonding on excited state charge transfer for coumarin 343 (C343). Intramolecular hydrogen bonding is formed between carboxylic acid group and carbonyl group in C343 monomer. However, in dimethylsulfoxide (DMSO) solution, DMSO 'opens up' the intramolecular hydrogen bonding and forms solute-solvent intermolecular hydrogen bonded C343-DMSO complex. Analysis of frontier molecular orbitals reveals that intramolecular charge transfer (ICT) occurs in the first excited state both for C343 monomer and complex. The results of optimized geometric structures indicate that the intramolecular hydrogen bonding interaction is strengthened while the intermolecular hydrogen bonding is weakened in excited state, which is confirmed again by monitoring the shifts of characteristic peaks of infrared spectra. We demonstrated that DMSO solvent can not only break the intramolecular hydrogen bonding to form intermolecular hydrogen bonding with C343 but also alter the mechanism of excited state hydrogen bonding strengthening.

  7. Noncovalent Intermolecular Interactions in Organic Electronic Materials: Implications for the Molecular Packing vs Electronic Properties of Acenes

    KAUST Repository

    Sutton, Christopher; Risko, Chad; Bredas, Jean-Luc

    2015-01-01

    Noncovalent intermolecular interactions, which can be tuned through the toolbox of synthetic chemistry, determine not only the molecular packing but also the resulting electronic, optical, and mechanical properties of materials derived from π

  8. Gold-catalyzed intermolecular coupling of sulfonylacetylene with allyl ethers: [3,3]- and [1,3]-rearrangements

    Directory of Open Access Journals (Sweden)

    Jungho Jun

    2013-08-01

    Full Text Available Gold-catalyzed intermolecular couplings of sulfonylacetylenes with allyl ethers are reported. A cooperative polarization of alkynes both by a gold catalyst and a sulfonyl substituent resulted in an efficient intermolecular tandem carboalkoxylation. Reactions of linear allyl ethers are consistent with the [3,3]-sigmatropic rearrangement mechanism, while those of branched allyl ethers provided [3,3]- and [1,3]-rearrangement products through the formation of a tight ion–dipole pair.

  9. Effect of antiferromagnetic interfacial coupling on spin-wave resonance frequency of multi-layer film

    Energy Technology Data Exchange (ETDEWEB)

    Qiu, Rong-ke, E-mail: rkqiu@163.com; Cai, Wei

    2017-08-15

    Highlights: • A quantum approach is developed to study the SWR of a bicomponent multi-layer films. • The comparison of the SWR in films with FM and AFM interfacial coupling has been made. • The present results show the method to enhance and adjust the SWR frequency of films. - Abstract: We investigate the spin-wave resonance (SWR) frequency in a bicomponent bilayer and triple-layer films with antiferromagnetic or ferromagnetic interfacial couplings, as function of interfacial coupling, surface anisotropy, interface anisotropy, thickness and external magnetic field, using the linear spin-wave approximation and Green’s function technique. The microwave properties for multi-layer magnetic film with antiferromagnetic interfacial coupling is different from those for multi-layer magnetic film with ferromagnetic interfacial coupling. For the bilayer film with antiferromagnetic interfacial couplings, as the lower (upper) surface anisotropy increases, only the SWR frequencies of the odd (even) number modes increase. The lower (upper) surface anisotropy does not affect the SWR frequencies of the even (odd) number modes{sub .} For the multi-layer film with antiferromagnetic interfacial coupling, the SWR frequency of modes m = 1, 3 and 4 decreases while that of mode m = 2 increases with increasing thickness of the film within a proper parameter region. The present results could be useful in enhancing our fundamental understanding and show the method to enhance and adjust the SWR frequency of bicomponent multi-layer magnetic films with antiferromagnetic or ferromagnetic interfacial coupling.

  10. Theoretical Proposal for the Whole Phosphate Diester Hydrolysis Mechanism Promoted by a Catalytic Promiscuous Dinuclear Copper(II) Complex.

    Science.gov (United States)

    Esteves, Lucas F; Rey, Nicolás A; Dos Santos, Hélio F; Costa, Luiz Antônio S

    2016-03-21

    The catalytic mechanism that involves the cleavage of the phosphate diester model BDNPP (bis(2,4-dinitrophenyl) phosphate) catalyzed through a dinuclear copper complex is investigated in the current study. The metal complex was originally designed to catalyze catechol oxidation, and it showed an interesting catalytic promiscuity case in biomimetic systems. The current study investigates two different reaction mechanisms through quantum mechanics calculations in the gas phase, and it also includes the solvent effect through PCM (polarizable continuum model) single-point calculations using water as solvent. Two mechanisms are presented in order to fully describe the phosphate diester hydrolysis. Mechanism 1 is of the S(N)2 type, which involves the direct attack of the μ-OH bridge between the two copper(II) ions toward the phosphorus center, whereas mechanism 2 is the process in which hydrolysis takes place through proton transfer between the oxygen atom in the bridging hydroxo ligand and the other oxygen atom in the phosphate model. Actually, the present theoretical study shows two possible reaction paths in mechanism 1. Its first reaction path (p1) involves a proton transfer that occurs immediately after the hydrolytic cleavage, so that the proton transfer is the rate-determining step, which is followed by the entry of two water molecules. Its second reaction path (p2) consists of the entry of two water molecules right after the hydrolytic cleavage, but with no proton transfer; thus, hydrolytic cleavage is the rate-limiting step. The most likely catalytic path occurs in mechanism 1, following the second reaction path (p2), since it involves the lowest free energy activation barrier (ΔG(⧧) = 23.7 kcal mol(-1), in aqueous solution). A kinetic analysis showed that the experimental k(obs) value of 1.7 × 10(-5) s(-1) agrees with the calculated value k1 = 2.6 × 10(-5) s(-1); the concerted mechanism is kinetically favorable. The KIE (kinetic isotope effect) analysis

  11. Magnetic Properties of a Rare-Earth Antiferromagnetic Nanoparticle Investigated with a Quantum Simulation Model

    International Nuclear Information System (INIS)

    Zhao-Sen, Liu; Vladimir, Sechovský; Martin, Diviš

    2011-01-01

    A Usov-type quantum model based on a mean-field approximation is utilized to simulate the magnetic structure of an assumed rare-earth nanoparticle consisting of an antiferromagnetic core and a paramagnetic outer shell. We study the magnetic properties in the presence and absence of an external magnetic field. Our simulation results show that the magnetic moments in the core region orientate antiferromagnetically in zero external magnetic field; an applied magnetic field rotates all of the magnetic moments in the paramagnetic shell completely to the field direction, and turns those in the core (which tries to maintain its original antiferromagnetic structure) towards the orientation in some degree; and the paramagnetic shell does not have a strong influence on the magnetic configuration of the core. (condensed matter: electronic structure, electrical, magnetic, and optical properties)

  12. Novel spin excitation in the high field phase of an S=1 antiferromagnetic chain

    International Nuclear Information System (INIS)

    Hagiwara, M.; Kashiwagi, T.; Kimura, S.; Honda, Z.; Kindo, K.

    2007-01-01

    We report the results of high-field multi-frequency ESR experiment on the S=1 Heisenberg antiferromagnetic chain Ni(C 5 H 14 N 2 ) 2 N 3 (PF 6 ) for the fields up to about 55T and the frequencies up to about 2THz. We have found that excitation branches above the critical field (H c ) where the energy gap closes change into one branch around 15T which becomes close to the paramagnetic line at high fields. The branch above 15T fits well the conventional antiferromagnetic resonance mode with easy planar anisotropy. We compare the results with those in a weakly coupled antiferromagnetic dimer compound KCuCl 3 and discuss the origin of the branches observed above H c

  13. Three-dimensional spin mapping of antiferromagnetic nanopyramids having spatially alternating surface anisotropy at room temperature.

    Science.gov (United States)

    Wang, Kangkang; Smith, Arthur R

    2012-11-14

    Antiferromagnets play a key role in modern spintronic devices owing to their ability to modify the switching behavior of adjacent ferromagnets via the exchange bias effect. Consequently, detailed measurements of the spin structure at antiferromagnetic interfaces and surfaces are highly desirable, not only for advancing technologies but also for enabling new insights into the underlying physics. Here using spin-polarized scanning tunneling microscopy at room-temperature, we reveal in three-dimensions an orthogonal spin structure on antiferromagnetic compound nanopyramids. Contrary to expected uniaxial anisotropy based on bulk properties, the atomic terraces are found to have alternating in-plane and out-of-plane magnetic anisotropies. The observed layer-wise alternation in anisotropy could have strong influences on future nanoscale spintronic applications.

  14. Relativistic Néel-Order Fields Induced by Electrical Current in Antiferromagnets

    KAUST Repository

    Železný, J.

    2014-10-06

    We predict that a lateral electrical current in antiferromagnets can induce nonequilibrium Néel-order fields, i.e., fields whose sign alternates between the spin sublattices, which can trigger ultrafast spin-axis reorientation. Based on microscopic transport theory calculations we identify staggered current-induced fields analogous to the intraband and to the intrinsic interband spin-orbit fields previously reported in ferromagnets with a broken inversion-symmetry crystal. To illustrate their rich physics and utility, we consider bulk Mn2Au with the two spin sublattices forming inversion partners, and a 2D square-lattice antiferromagnet with broken structural inversion symmetry modeled by a Rashba spin-orbit coupling. We propose an antiferromagnetic memory device with electrical writing and reading.

  15. Dynamic selective switching in antiferromagnetically-coupled bilayers close to the spin reorientation transition

    International Nuclear Information System (INIS)

    Fernández-Pacheco, A.; Mansell, R.; Petit, D.; Lee, J. H.; Cowburn, R. P.; Ummelen, F. C.; Swagten, H. J. M.

    2014-01-01

    We have designed a bilayer synthetic antiferromagnet where the order of layer reversal can be selected by varying the sweep rate of the applied magnetic field. The system is formed by two ultra-thin ferromagnetic layers with different proximities to the spin reorientation transition, coupled antiferromagnetically using Ruderman-Kittel-Kasuya-Yosida interactions. The different dynamic magnetic reversal behavior of both layers produces a crossover in their switching fields for field rates in the kOe/s range. This effect is due to the different effective anisotropy of both layers, added to an appropriate asymmetric antiferromagnetic coupling between them. Field-rate controlled selective switching of perpendicular magnetic anisotropy layers as shown here can be exploited in sensing and memory applications.

  16. Antiferromagnetic spin phase transition in nuclear matter with effective Gogny interaction

    International Nuclear Information System (INIS)

    Isayev, A.A.; Yang, J.

    2004-01-01

    The possibility of ferromagnetic and antiferromagnetic phase transitions in symmetric nuclear matter is analyzed within the framework of a Fermi liquid theory with the effective Gogny interaction. It is shown that at some critical density nuclear matter with the D1S effective force undergoes a phase transition to the antiferromagnetic spin state (opposite directions of neutron and proton spins). The self-consistent equations of spin polarized nuclear matter with the D1S force have no solutions corresponding to ferromagnetic spin ordering (the same direction of neutron and proton spins) and, hence, the ferromagnetic transition does not appear. The dependence of the antiferromagnetic spin polarization parameter as a function of density is found at zero temperature

  17. Quantum oscillations in antiferromagnetic CaFe2As2 on the brink of superconductivity

    International Nuclear Information System (INIS)

    Harrison, N; McDonald, R D; Mielke, C H; Bauer, E D; Ronning, F; Thompson, J D

    2009-01-01

    We report quantum oscillation measurements on CaFe 2 As 2 under strong magnetic fields-recently reported to become superconducting under pressures of as little as a kilobar. The largest observed carrier pocket occupies less than 0.05% of the paramagnetic Brillouin zone volume-consistent with Fermi surface reconstruction caused by antiferromagnetism. On comparing several alkaline earth AFe 2 As 2 antiferromagnets (with A = Ca, Sr and Ba), the dependences of the Fermi surface cross-sectional area F α and the effective mass m α * of the primary observed pocket on the antiferromagnetic/structural transition temperature T s are both found to be consistent with the case for quasiparticles in a conventional spin-density wave model. These findings suggest that the recently proposed strain-enhanced superconductivity in these materials occurs within a broadly conventional spin-density wave phase. (fast track communication)

  18. Specific heat study of quasi-one-dimensional antiferromagnetic model for an organic polymer chain

    International Nuclear Information System (INIS)

    Qu Shaohua; Zhu Lin

    2008-01-01

    The specific heat of an infinite one-dimensional polymer chain bearing periodically arranged side radicals connected to the even sites is studied by means of quantum transfer-matrix method based on a Ising-Heisenberg model. In the absence of the exchange interactions between side radicals and the main chain, the curves of specific heat show a round peak due to the antiferromagnetic excitations for the all antiferromagnetic interactions along the polymer chain. Considering the exchange interactions between the side radicals and the main chain, the curves of the specific heat show double-peak structure for ferromagnetic interactions between the radicals and main chain, indicating that a competition between ferromagnetic and antiferromagnetic interactions and the possibility of the occurrence of the stable ferrimagnetic state along the polymer chain

  19. Relativistic Néel-Order Fields Induced by Electrical Current in Antiferromagnets

    KAUST Repository

    Železný , J.; Gao, H.; Vý borný , K.; Zemen, J.; Mašek, J.; Manchon, Aurelien; Wunderlich, J.; Sinova, Jairo; Jungwirth, T.

    2014-01-01

    We predict that a lateral electrical current in antiferromagnets can induce nonequilibrium Néel-order fields, i.e., fields whose sign alternates between the spin sublattices, which can trigger ultrafast spin-axis reorientation. Based on microscopic transport theory calculations we identify staggered current-induced fields analogous to the intraband and to the intrinsic interband spin-orbit fields previously reported in ferromagnets with a broken inversion-symmetry crystal. To illustrate their rich physics and utility, we consider bulk Mn2Au with the two spin sublattices forming inversion partners, and a 2D square-lattice antiferromagnet with broken structural inversion symmetry modeled by a Rashba spin-orbit coupling. We propose an antiferromagnetic memory device with electrical writing and reading.

  20. Magnetic structure driven ferroelectricity and large magnetoelectric coupling in antiferromagnet Co4Nb2O9

    Science.gov (United States)

    Srivastava, P.; Chaudhary, S.; Maurya, V.; Saha, J.; Kaushik, S. D.; Siruguri, V.; Patnaik, S.

    2018-05-01

    Synthesis and extensive structural, pyroelectric, magnetic, dielectric and magneto-electric characterizations are reported for polycrystalline Co4Nb2O9 towards unraveling the multiferroic ground state. Magnetic measurements confirm that Co4Nb2O9 becomes an anti-ferromagnet at around 28 K. Associated with the magnetic phase transition, a sharp peak in pyroelectric current indicates the appearance of strong magneto-electric coupling below Neel temperature (TN) along with large coupling constant upto 17.8 μC/m2T. Using temperature oscillation technique, we establish Co4Nb2O9 to be a genuine multiferroic with spontaneous electric polarization in the anti-ferromagnetic state in the absence of magnetic field poling. This is in agreement with our low temperature neutron diffraction studies that show the magnetic structure of Co4Nb2O9 to be that of a non-collinear anti-ferromagnet with ferroelectric ground state.

  1. Spin-orbit torque in two-dimensional antiferromagnetic topological insulators

    KAUST Repository

    Ghosh, Sumit; Manchon, Aurelien

    2017-01-01

    We investigate spin transport in two-dimensional ferromagnetic (FTI) and antiferromagnetic (AFTI) topological insulators. In the presence of an in-plane magnetization AFTI supports zero energy modes, which enables topologically protected edge conduction at low energy. We address the nature of current-driven spin torque in these structures and study the impact of spin-independent disorder. Interestingly, upon strong disorder the spin torque develops an antidamping component (i.e., even upon magnetization reversal) along the edges, which could enable current-driven manipulation of the antiferromagnetic order parameter. This antidamping torque decreases when increasing the system size and when the system enters the trivial insulator regime.

  2. Controlling the switching field in nanomagnets by means of domain-engineered antiferromagnets

    Science.gov (United States)

    Folven, E.; Linder, J.; Gomonay, O. V.; Scholl, A.; Doran, A.; Young, A. T.; Retterer, S. T.; Malik, V. K.; Tybell, T.; Takamura, Y.; Grepstad, J. K.

    2015-09-01

    Using soft x-ray spectromicroscopy, we investigate the magnetic domain structure in embedded nanomagnets defined in L a0.7S r0.3Mn O3 thin films and LaFe O3/L a0.7S r0.3Mn O3 bilayers. We find that shape-controlled antiferromagnetic domain states give rise to a significant reduction of the switching field of the rectangular nanomagnets. This is discussed within the framework of competition between an intrinsic spin-flop coupling and shape anisotropy. The data demonstrates that shape effects in antiferromagnets may be used to control the magnetic properties in nanomagnets.

  3. Critical Behaviour of Pure and Site-Random Two Dimensional Antiferromagnets

    DEFF Research Database (Denmark)

    Birgenau, R. J.; Als-Nielsen, Jens Aage; Shirane, G.

    1977-01-01

    Quasielastic neutron scattering studies of the static critical behavior in the two-dimensional antiferromagnets K2NiF4, K2MnF4, and Rb2Mn0.5Ni0.5F4 are reported. For T......Quasielastic neutron scattering studies of the static critical behavior in the two-dimensional antiferromagnets K2NiF4, K2MnF4, and Rb2Mn0.5Ni0.5F4 are reported. For T...

  4. Antiferromagnetism and its relation to the superconducting phases of UPt3

    DEFF Research Database (Denmark)

    Isaacs, E.D.; Zschack, P.; Broholm, C.L.

    1995-01-01

    Using magnetic x-ray and neutron diffraction in UPt3, we find that a suppression of the antiferromagnetic scattering intensity in the superconducting phase is due to a reduction in the magnitude of the staggered moment with no change in symmetry. The existence of the suppression as well...... as the magnetic correlation lengths are not affected by the presence or absence of a visible splitting in the superconducting transition. The simplest models wherein antiferromagnetic order provides the symmetry-breaking field for the splitting do not provide a compete explanation of our results....

  5. Singlet Ground State Magnetism: III Magnetic Excitons in Antiferromagnetic TbP

    DEFF Research Database (Denmark)

    Knorr, K.; Loidl, A.; Kjems, Jørgen

    1981-01-01

    The dispersion of the lowest magnetic excitations of the singlet ground state system TbP has been studied in the antiferromagnetic phase by inelastic neutron scattering. The magnetic exchange interaction and the magnetic and the rhombohedral molecular fields have been determined.......The dispersion of the lowest magnetic excitations of the singlet ground state system TbP has been studied in the antiferromagnetic phase by inelastic neutron scattering. The magnetic exchange interaction and the magnetic and the rhombohedral molecular fields have been determined....

  6. Magnonic quantum spin Hall state in the zigzag and stripe phases of the antiferromagnetic honeycomb lattice

    Science.gov (United States)

    Lee, Ki Hoon; Chung, Suk Bum; Park, Kisoo; Park, Je-Geun

    2018-05-01

    We investigated the topological property of magnon bands in the collinear magnetic orders of zigzag and stripe phases for the antiferromagnetic honeycomb lattice and identified Berry curvature and symmetry constraints on the magnon band structure. Different symmetries of both zigzag and stripe phases lead to different topological properties, in particular, the magnon bands of the stripe phase being disentangled with a finite Dzyaloshinskii-Moriya (DM) term with nonzero spin Chern number. This is corroborated by calculating the spin Nernst effect. Our study establishes the existence of a nontrivial magnon band topology for all observed collinear antiferromagnetic honeycomb lattices in the presence of the DM term.

  7. ZnFe{sub 2}O{sub 4} antiferromagnetic structure redetermination

    Energy Technology Data Exchange (ETDEWEB)

    Kremenović, Aleksandar, E-mail: akremenovic@rgf.bg.ac.rs [Laboratory for Crystallography, Faculty of Mining and Geology, University of Belgrade, Đušina 7, Belgrade 11000 (Serbia); Antić, Bratislav [Condensed Matter Physics Laboratory, Institute of Nuclear Sciences “Vinča”, University of Belgrade, P.O. Box 522, Belgrade 11001 (Serbia); Vulić, Predrag [Laboratory for Crystallography, Faculty of Mining and Geology, University of Belgrade, Đušina 7, Belgrade 11000 (Serbia); Blanuša, Jovan [Condensed Matter Physics Laboratory, Institute of Nuclear Sciences “Vinča”, University of Belgrade, P.O. Box 522, Belgrade 11001 (Serbia); Tomic, Aleksandra [Condensed Matter Physics Laboratory, Institute of Nuclear Sciences “Vinča”, University of Belgrade, P.O. Box 522, Belgrade 11001 (Serbia); Department of Applied Physics and Applied Mathematics, Columbia University, New York, NY, 10027 (United States)

    2017-03-15

    Magnetic structure of ZnFe{sub 2}O{sub 4} normal spinel is re-examined. Antiferromagnetic structure non-collinear model is established within C{sub a}2 space group having four different crystallographic/magnetic sites for 32 Fe{sup 3+} spins within magnetic unit cell. - Highlights: • Magnetic structure of ZnFe{sub 2}O{sub 4} normal spinel is re-examined. • Antiferromagnetic non-collinear structure model is established within C{sub a}2 space group. • Four different crystallographic/magnetic sites contain 32 Fe{sup 3+} spins within magnetic unit cell.

  8. A mean field study of the quasi-one-dimensional antiferromagnetic anisotropic Heisenberg model

    International Nuclear Information System (INIS)

    Benyoussef, A.

    1996-10-01

    The effect of the chain and the dimer anisotropies on the ground state energy and the energy gap of the spin-1/2 quasi-one-dimensional antiferromagnetic Heisenberg model is investigated using a mean field theory. The dependence of the magnetization and the effective hopping parameters on the anisotropy α xy (=J xy perpendicular /J xy parallel ) are presented for several values of the chain anisotropy. However, such a system exhibits a transition from antiferromagnetic ordered to disordered phases for arbitrary chain anisotropy and dimer anisotropy. (author). 22 refs, 11 figs

  9. Effective Hamiltonian and low-lying eigenenergy clustering patterns of four-sublattice antiferromagnets

    DEFF Research Database (Denmark)

    Zhang, N.G.; Henley, C.L.; Rischel, C.

    2002-01-01

    We study the low-lying eigenenergy clustering patterns of quantum antiferromagnets with p sublattices (in particular p = 4). We treat each sublattice as a large spin, and using second-order degenerate perturbation theory, we derive the effective (biquadratic) Hamiltonian coupling the p large spins....... In order to compare with exact diagonalizations, the Hamiltonian is explicitly written for a finite-size lattice, and it contains information on energies of excited states as well as the ground state. The result is applied to the face-centered-cubic Type-I antiferromagnet of spin 1/2, including second...

  10. Spin-orbit torque in two-dimensional antiferromagnetic topological insulators

    KAUST Repository

    Ghosh, Sumit

    2017-01-24

    We investigate spin transport in two-dimensional ferromagnetic (FTI) and antiferromagnetic (AFTI) topological insulators. In the presence of an in-plane magnetization AFTI supports zero energy modes, which enables topologically protected edge conduction at low energy. We address the nature of current-driven spin torque in these structures and study the impact of spin-independent disorder. Interestingly, upon strong disorder the spin torque develops an antidamping component (i.e., even upon magnetization reversal) along the edges, which could enable current-driven manipulation of the antiferromagnetic order parameter. This antidamping torque decreases when increasing the system size and when the system enters the trivial insulator regime.

  11. Strain-Induced Ferromagnetism in Antiferromagnetic LuMnO3 Thin Films

    Science.gov (United States)

    White, J. S.; Bator, M.; Hu, Y.; Luetkens, H.; Stahn, J.; Capelli, S.; Das, S.; Döbeli, M.; Lippert, Th.; Malik, V. K.; Martynczuk, J.; Wokaun, A.; Kenzelmann, M.; Niedermayer, Ch.; Schneider, C. W.

    2013-07-01

    Single phase and strained LuMnO3 thin films are discovered to display coexisting ferromagnetic and antiferromagnetic orders. A large moment ferromagnetism (≈1μB), which is absent in bulk samples, is shown to display a magnetic moment distribution that is peaked at the highly strained substrate-film interface. We further show that the strain-induced ferromagnetism and the antiferromagnetic order are coupled via an exchange field, therefore demonstrating strained rare-earth manganite thin films as promising candidate systems for new multifunctional devices.

  12. Polarized neutron powder diffraction studies of antiferromagnetic order in bulk and nanoparticle NiO

    DEFF Research Database (Denmark)

    Brok, Erik; Lefmann, Kim; Deen, Pascale P.

    2015-01-01

    surface contribution to the magnetic anisotropy. Here we explore the potential use of polarized neutron diffraction to reveal the magnetic structure in NiO bulk and nanoparticle powders by applying the XYZ-polarization analysis method. Our investigations address in particular the spin orientation in bulk....... The results show that polarization analyzed neutron powder diffraction is a viable method to investigate magnetic order in powders of antiferromagnetic nanoparticles.......In many materials it remains a challenge to reveal the nature of magnetic correlations, including antiferromagnetism and spin disorder. Revealing the spin structure in magnetic nanoparticles is further complicated by the large incoherent neutron scattering cross section from water adsorbed...

  13. Ground-state candidate for the classical dipolar kagome Ising antiferromagnet

    Science.gov (United States)

    Chioar, I. A.; Rougemaille, N.; Canals, B.

    2016-06-01

    We have investigated the low-temperature thermodynamic properties of the classical dipolar kagome Ising antiferromagnet using Monte Carlo simulations, in the quest for the ground-state manifold. In spite of the limitations of a single-spin-flip approach, we managed to identify certain ordering patterns in the low-temperature regime and we propose a candidate for this unknown state. This configuration presents some intriguing features and is fully compatible with the extrapolations of the at-equilibrium thermodynamic behavior sampled so far, making it a very likely choice for the dipolar long-range ordered state of the classical kagome Ising antiferromagnet.

  14. Vectorial mapping of noncollinear antiferromagnetic structure of semiconducting FeSe surface with spin-polarized scanning tunneling microscopy

    Energy Technology Data Exchange (ETDEWEB)

    Zhang, K. F.; Yang, Fang; Song, Y. R. [Key Laboratory of Artificial Structures and Quantum Control (Ministry of Education), Department of Physics and Astronomy, Shanghai Jiao Tong University, Shanghai 200240 (China); Zhang, Xiaole [Institute of Natural Sciences, Shanghai Jiao Tong University, Shanghai 200240 (China); The State Key Laboratory of Advanced Optical Communication Systems and Networks, Department of Physics and Astronomy, Shanghai Jiao Tong University, Shanghai 200240 (China); Chen, Xianfeng [The State Key Laboratory of Advanced Optical Communication Systems and Networks, Department of Physics and Astronomy, Shanghai Jiao Tong University, Shanghai 200240 (China); Liu, Canhua; Qian, Dong; Gao, C. L., E-mail: clgao@sjtu.edu.cn; Jia, Jin-Feng [Key Laboratory of Artificial Structures and Quantum Control (Ministry of Education), Department of Physics and Astronomy, Shanghai Jiao Tong University, Shanghai 200240 (China); Collaborative Innovation Center of Advanced Microstructures, Nanjing (China); Luo, Weidong, E-mail: wdluo@sjtu.edu.cn [Key Laboratory of Artificial Structures and Quantum Control (Ministry of Education), Department of Physics and Astronomy, Shanghai Jiao Tong University, Shanghai 200240 (China); Institute of Natural Sciences, Shanghai Jiao Tong University, Shanghai 200240 (China); Collaborative Innovation Center of Advanced Microstructures, Nanjing (China)

    2016-02-08

    Antiferromagnetic semiconductors gain increasing interest due to their possible application in spintronics. Using spin polarized scanning tunneling microscopy operating in a vector field, we mapped the noncollinear antiferromagnetic spin structure of a semiconducting hexagonal FeSe surface on the atomic scale. The surface possesses an in-plane compensated Néel structure which is further confirmed by first-principles calculations.

  15. Vectorial mapping of noncollinear antiferromagnetic structure of semiconducting FeSe surface with spin-polarized scanning tunneling microscopy

    International Nuclear Information System (INIS)

    Zhang, K. F.; Yang, Fang; Song, Y. R.; Zhang, Xiaole; Chen, Xianfeng; Liu, Canhua; Qian, Dong; Gao, C. L.; Jia, Jin-Feng; Luo, Weidong

    2016-01-01

    Antiferromagnetic semiconductors gain increasing interest due to their possible application in spintronics. Using spin polarized scanning tunneling microscopy operating in a vector field, we mapped the noncollinear antiferromagnetic spin structure of a semiconducting hexagonal FeSe surface on the atomic scale. The surface possesses an in-plane compensated Néel structure which is further confirmed by first-principles calculations

  16. Morse-Morse-Spline-Van der Waals intermolecular potential suitable for hexafluoride gases

    International Nuclear Information System (INIS)

    Coroiu, Ilioara

    2004-01-01

    Several effective isotopic pair potential functions have been proposed to characterize the bulk properties of quasispherical molecules, in particular the hexafluorides, but none got a success. Unfortunately, these potentials have repulsive walls steeper than those which describe the hexafluorides. That these intermolecular potentials are not quite adequate is shown by the lack of complete agreement between theory and experiment even for the rare gases. Not long ago, R. A. Aziz et al. have constructed a Morse-Morse-Spline-Van der Waals (MMSV) potential. The MMSV potential incorporates the determination of C 6 dispersion coefficient and it reasonably correlates second virial coefficients and viscosity data of sulphur hexafluoride at the same time. None of the potential functions previously proposed in literature could predict these properties simultaneously. We calculated the second virial coefficients and a large number of Chapman-Cowling collision integrals for this improved intermolecular potential, the MMSV potential. The results were tabulated for a large reduced temperature range, kT/ε from 0.1 to 100. The treatment was entirely classical and no corrections for quantum effects were made. The higher approximations to the transport coefficients and the isotopic thermal diffusion factor were also calculated and tabulated for the same range. In this paper we present the evaluation of the uranium hexafluoride potential parameters for the MMSV intermolecular potential. To find a single set of potential parameters which could predict all the transport properties (viscosity, thermal conductivity, self diffusion, etc.), as well as the second virial coefficients, simultaneously, the method suggested by Morizot and a large assortment of literature data were used. Our results emphasized that the Morse-Morse-Spline-Van der Waals potential have the best overall predictive ability for gaseous hexafluoride data, certain for uranium hexafluoride. (author)

  17. Intermolecular interactions between σ- and π-holes of bromopentafluorobenzene and pyridine: computational and experimental investigations.

    Science.gov (United States)

    Yang, Fang-Ling; Yang, Xing; Wu, Rui-Zhi; Yan, Chao-Xian; Yang, Fan; Ye, Weichun; Zhang, Liang-Wei; Zhou, Pan-Pan

    2018-04-25

    The characters of σ- and π-holes of bromopentafluorobenzene (C6F5Br) enable it to interact with an electron-rich atom or group like pyridine which possesses an electron lone-pair N atom and a π ring. Theoretical studies of intermolecular interactions between C6F5Br and C5H5N have been carried out at the M06-2X/aug-cc-pVDZ level without and with the counterpoise method, together with single point calculations at M06-2X/TZVP, wB97-XD/aug-cc-pVDZ and CCSD(T)/aug-cc-pVDZ levels. The σ- and π-holes of C6F5Br exhibiting positive electrostatic potentials make these sites favorably interact with the N atom and the π ring of C5H5N with negative electrostatic potentials, leading to five different dimers connected by a σ-holen bond, a σ-holeπ bond or a π-holeπ bond. Their geometrical structures, characteristics, nature and spectroscopy behaviors were systematically investigated. EDA analyses reveal that the driving forces in these dimers are different. NCI, QTAIM and NBO analyses confirm the existence of intermolecular interactions formed via σ- and π-holes of C6F5Br and the N atom and the π ring of C5H5N. The experimental IR and Raman spectra gave us important information about the formation of molecular complexes between C6F5Br and C5H5N. We expect that the results could provide valuable insights into the investigation of intermolecular interactions involving σ- and π-holes.

  18. Using corresponding state theory to obtain intermolecular potentials to calculate pure liquid shock Hugoniots

    Energy Technology Data Exchange (ETDEWEB)

    Hobbs, M.L.

    1997-12-01

    Determination of product species, equations-of-state (EOS) and thermochemical properties of high explosives and pyrotechnics remains a major unsolved problem. Although, empirical EOS models may be calibrated to replicate detonation conditions within experimental variability (5--10%), different states, e.g. expansion, may produce significant discrepancy with data if the basic form of the EOS model is incorrect. A more physically realistic EOS model based on intermolecular potentials, such as the Jacobs Cowperthwaite Zwisler (JCZ3) EOS, is needed to predict detonation states as well as expanded states. Predictive capability for any EOS requires a large species data base composed of a wide variety of elements. Unfortunately, only 20 species have known JCZ3 molecular force constants. Of these 20 species, only 10 have been adequately compared to experimental data such as molecular scattering or shock Hugoniot data. Since data in the strongly repulsive region of the molecular potential is limited, alternative methods must be found to deduce force constants for a larger number of species. The objective of the present study is to determine JCZ3 product species force constants by using a corresponding states theory. Intermolecular potential parameters were obtained for a variety of gas species using a simple corresponding states technique with critical volume and critical temperature. A more complex, four parameter corresponding state method with shape and polarity corrections was also used to obtain intermolecular potential parameters. Both corresponding state methods were used to predict shock Hugoniot data obtained from pure liquids. The simple corresponding state method is shown to give adequate agreement with shock Hugoniot data.

  19. Formation of an intermolecular charge-transfer compound in UHV codeposited tetramethoxypyrene and tetracyanoquinodimethane

    DEFF Research Database (Denmark)

    Medjanik, K.; Perkert, S.; Naghavi, S.

    2010-01-01

    Ultrahigh vacuum (UHV)-deposited films of the mixed phase of tetramethoxypyrene and tetracyanoquinodimethane (TMP -TCNQ ) on gold have been studied using ultraviolet photoelectron spectroscopy (UPS), x-ray diffraction (XRD), infrared (IR) spectroscopy, and scanning tunneling spectroscopy (STS......). The formation of an intermolecular charge-transfer (CT) compound is evident from the appearance of new reflexes in XRD (d =0.894nm and d =0.677nm). A softening of the CN stretching vibration (redshift by 7 cm⊃-1) of TCNQ is visible in the IR spectra, being indicative of a CT on the order of 0.3e from TMP...

  20. Intermolecular Interactions between Eosin Y and Caffeine Using 1H-NMR Spectroscopy

    Directory of Open Access Journals (Sweden)

    Macduff O. Okuom

    2013-01-01

    Full Text Available DETECHIP has been used in testing analytes including caffeine, cocaine, and tetrahydrocannabinol (THC from marijuana, as well as date rape and club drugs such as flunitrazepam, gamma-hydroxybutyric acid (GHB, and methamphetamine. This study investigates the intermolecular interaction between DETECHIP sensor eosin Y (DC1 and the analyte (caffeine that is responsible for the fluorescence and color changes observed in the actual array. Using 1H-NMR, 1H-COSY, and 1H-DOSY NMR methods, a proton exchange from C-8 of caffeine to eosin Y is proposed.

  1. The same number of optimized parameters scheme for determining intermolecular interaction energies

    DEFF Research Database (Denmark)

    Kristensen, Kasper; Ettenhuber, Patrick; Eriksen, Janus Juul

    2015-01-01

    We propose the Same Number Of Optimized Parameters (SNOOP) scheme as an alternative to the counterpoise method for treating basis set superposition errors in calculations of intermolecular interaction energies. The key point of the SNOOP scheme is to enforce that the number of optimized wave...... as numerically. Numerical results for second-order Møller-Plesset perturbation theory (MP2) and coupled-cluster with single, double, and approximate triple excitations (CCSD(T)) show that the SNOOP scheme in general outperforms the uncorrected and counterpoise approaches. Furthermore, we show that SNOOP...

  2. Calculation of exchange coupling constants in triply-bridged dinuclear Cu(II) compounds based on spin-flip constricted variational density functional theory.

    Science.gov (United States)

    Seidu, Issaka; Zhekova, Hristina R; Seth, Michael; Ziegler, Tom

    2012-03-08

    The performance of the second-order spin-flip constricted variational density functional theory (SF-CV(2)-DFT) for the calculation of the exchange coupling constant (J) is assessed by application to a series of triply bridged Cu(II) dinuclear complexes. A comparison of the J values based on SF-CV(2)-DFT with those obtained by the broken symmetry (BS) DFT method and experiment is provided. It is demonstrated that our methodology constitutes a viable alternative to the BS-DFT method. The strong dependence of the calculated exchange coupling constants on the applied functionals is demonstrated. Both SF-CV(2)-DFT and BS-DFT affords the best agreement with experiment for hybrid functionals.

  3. A dinuclear copper complex: bis(μ-4-aminobenzoatobis[aqua(1,10-phenanthrolinecopper(II] dichloride bis(4-aminobenzoic acid dihydrate

    Directory of Open Access Journals (Sweden)

    Miao-Ling Huang

    2008-08-01

    Full Text Available The title complex, [Cu2(C7H6NO22(C12H8N22(H2O2]·2C7H7NO2·2H2O, consists of a dinuclear [Cu2(C7H6NO22(C12H8N22(H2O2]2+ cation, two Cl− anions, two 4-aminobenzoic acid molecules and two disordered water molecules (site occupancy factors 0.5. The Cu(II ion adopts a distorted square-pyramidal geometry formed by two N atoms from the 1,10-phenanthroline ligand and two O atoms of the two 4-aminobenzoic acid ligands and one water O atom. The Cu...Cu separation is 3.109 (2 Å. A twofold axis passes through the mid-point of the Cu...Cu vector.

  4. SYNTHESIS, CRYSTAL STRUCTURE AND LUMINESCENT PROPERTY OF A DINUCLEAR Tb(II COMPLEX WITH HOMOPHTHALIC ACID AND 2,2’-BIPYRIDYL

    Directory of Open Access Journals (Sweden)

    LI-HUA WANG

    2015-07-01

    Full Text Available A novel dinuclear Tb(III complex, [Tb(bpy2L2] (bpy = 2,2’-bipyridine, H2L = homophthalic acid, has been synthesized and characterized by elemental analysis and single-crystal X-ray diffraction. The Tb(III complex is monoclinic, space group P21/c with a = 9.368(2 Å, b = 15.948(4 Å, c = 12.216(3 Å, β = 103.023(4º, V= 1778.2(7 Å3, Z = 2, Dc = 1.910 mg·m-3, μ = 4.011 mm-1, F(000 = 996, and final R1 = 0.0602, ωR2 = 0.2192. The result shows that the Tb(III center is seven-coordination with a N2O5 distorted pengonal bipyramidal geometry. The luminescent property of Tb(III complex was investigated.

  5. Spin Currents and Spin Orbit Torques in Ferromagnets and Antiferromagnets

    Science.gov (United States)

    Hung, Yu-Ming

    This thesis focuses on the interactions of spin currents and materials with magnetic order, e.g., ferromagnetic and antiferromagnetic thin films. The spin current is generated in two ways. First by spin-polarized conduction-electrons associated with the spin Hall effect in heavy metals (HMs) and, second, by exciting spin-waves in ferrimagnetic insulators using a microwave frequency magnetic field. A conduction-electron spin current can be generated by spin-orbit coupling in a heavy non-magnetic metal and transfer its spin angular momentum to a ferromagnet, providing a means of reversing the magnetization of perpendicularly magnetized ultrathin films with currents that flow in the plane of the layers. The torques on the magnetization are known as spin-orbit torques (SOT). In the first part of my thesis project I investigated and contrasted the quasistatic (slowly swept current) and pulsed current-induced switching characteristics of micrometer scale Hall crosses consisting of very thin (magnetized CoFeB layers on beta-Ta. While complete magnetization reversal occurs at a threshold current density in the quasistatic case, pulses with short duration (≤10 ns) and larger amplitude (≃10 times the quasistatic threshold current) lead to only partial magnetization reversal and domain formation. The partial reversal is associated with the limited time for reversed domain expansion during the pulse. The second part of my thesis project studies and considers applications of SOT-driven domain wall (DW) motion in a perpendicularly magnetized ultrathin ferromagnet sandwiched between a heavy metal and an oxide. My experiment results demonstrate that the DW motion can be explained by a combination of the spin Hall effect, which generates a SOT, and Dzyaloshinskii-Moriya interaction, which stabilizes chiral Neel-type DW. Based on SOT-driven DW motion and magnetic coupling between electrically isolated ferromagnetic elements, I proposed a new type of spin logic devices. I then

  6. Solvothermal synthesis of uranium(VI) phases with aromatic carboxylate ligands: A dinuclear complex with 4-hydroxybenzoic acid and a 3D framework with terephthalic acid

    Energy Technology Data Exchange (ETDEWEB)

    Zhang, Yingjie, E-mail: yzx@ansto.gov.au [Australian Nuclear Science and Technology Organisation, Locked Bag 2001, Kirrawee DC, NSW 2232 (Australia); Karatchevtseva, Inna [Australian Nuclear Science and Technology Organisation, Locked Bag 2001, Kirrawee DC, NSW 2232 (Australia); Bhadbhade, Mohan [Mark Wainwright Analytical Centre, University of New South Wales, Kensington, NSW 2052 (Australia); Tran, Toan Trong; Aharonovich, Igor [School of Physics and Advanced Materials, University of Technology Sydney, Ultimo, NSW 2007 (Australia); Fanna, Daniel J.; Shepherd, Nicholas D. [School of Science and Health, Western Sydney University, Locked Bag 1797, Penrith, NSW 2751 (Australia); Lu, Kim [Australian Nuclear Science and Technology Organisation, Locked Bag 2001, Kirrawee DC, NSW 2232 (Australia); Li, Feng [School of Science and Health, Western Sydney University, Locked Bag 1797, Penrith, NSW 2751 (Australia); Lumpkin, Gregory R. [Australian Nuclear Science and Technology Organisation, Locked Bag 2001, Kirrawee DC, NSW 2232 (Australia)

    2016-02-15

    With the coordination of dimethylformamide (DMF), two new uranium(VI) complexes with either 4-hydroxybenzoic acid (H{sub 2}phb) or terephthalic acid (H{sub 2}tph) have been synthesized under solvothermal conditions and structurally characterized. [(UO{sub 2}){sub 2}(Hphb){sub 2}(phb)(DMF)(H{sub 2}O){sub 3}]·4H{sub 2}O (1) has a dinuclear structure constructed with both pentagonal and hexagonal bipyramidal uranium polyhedra linked through a µ{sub 2}-bridging ligand via both chelating carboxylate arm and alcohol oxygen bonding, first observation of such a coordination mode of 4-hydroxybenzoate for 5 f ions. [(UO{sub 2})(tph)(DMF)] (2) has a three-dimensional (3D) framework built with pentagonal bipyramidal uranium polyhedra linked with µ{sub 4}-terephthalate ligands. The 3D channeled structure is facilitated by the unique carboxylate bonding with nearly linear C–O–U angles and the coordination of DMF molecules. The presence of phb ligands in different coordination modes, uranyl ions in diverse environments and DMF in complex 1, and tph ligand, DMF and uranyl ion in complex 2 has been confirmed by Raman spectroscopy. In addition, their thermal stability and photoluminescence properties have been investigated. - Graphical abstract: With the coordination of dimethylformamide, two new uranyl complexes with either 4-hydroxybenzoate or terephthalate have been synthesized under solvothermal conditions and structurally characterized. - Highlights: • Solvent facilitates the synthesis of two new uranium(VI) complexes. • A dinuclear complex with both penta- and hexagonal bipyramidal uranium polyhedral. • A unique µ{sub 2}-bridging mode of 4-hydroxybenzoate via alcohol oxygen for 5 f ions. • A 3D framework with uranium polyhedra and µ{sub 4}-terephthalate ligands. • Vibration modes and photoluminescence properties are reported.

  7. The controlled formation and cleavage of an intramolecular d8-d8 Pt-Pt interaction in a dinuclear cycloplatinated molecular "pivot-hinge".

    Science.gov (United States)

    Koo, Chi-Kin; Wong, Ka-Leung; Lau, Kai-Cheung; Wong, Wai-Yeung; Lam, Michael Hon-Wah

    2009-08-03

    The bis(diphenylphosphino)methane (dppm)-bridged dinuclear cycloplatinated complex {[Pt(L)](2)(mu-dppm)}(2+) (Pt(2)dppm; HL: 2-phenyl-6-(1H-pyrazol-3-yl)-pyridine) demonstrates interesting reversible "pivot-hinge"-like intramolecular motions in response to the protonation/deprotonation of L. In its protonated "closed" configuration, the two platinum(II) centers are held in position by intramolecular d(8)-d(8) Pt-Pt interaction. In its deprotonated "open" configuration, such Pt-Pt interaction is cleaved. To further understand the mechanism behind this hingelike motion, an analogous dinuclear cycloplatinated complex, {[Pt(L)](2)(mu-dchpm)}(2+) (Pt(2)dchpm) with bis(dicyclohexylphosphino)methane (dchpm) as the bridging ligand, was synthesized. From its protonation/deprotonation responses, it was revealed that aromatic pi-pi interactions between the phenyl moieties of the mu-dppm and the deprotonated pyrazolyl rings of L was essential to the reversible cleavage of the intramolecular Pt-Pt interaction in Pt(2)dppm. In the case of Pt(2)dchpm, spectroscopic and spectrofluorometric titrations as well as X-ray crystallography indicated that the distance between the two platinum(II) centers shrank upon deprotonation, thus causing a redshift in its room-temperature triplet metal-metal-to-ligand charge-transfer emission from 614 to 625 nm. Ab initio calculations revealed the presence of intramolecular hydrogen bonding between the deprotonated and negatively charged 1-pyrazolyl-N moiety and the methylene CH and phenyl C-H of the mu-dppm. The "open" configuration of the deprotonated Pt(2)dppm was estimated to be 19 kcal mol(-1) more stable than its alternative "closed" configuration. On the other hand, the open configuration of the deprotonated Pt(2)dchpm was 6 kcal mol(-1) less stable than its alternative closed configuration.

  8. Preparation of CuO nanoparticles by thermal decomposition of double-helical dinuclear copper(II Schiff-base complexes

    Directory of Open Access Journals (Sweden)

    Aliakbar Dehno Khalaji

    2015-12-01

    Full Text Available In this paper, two double helical dinuclear copper(II complexes of bis-N,O-bidentate Schiff base ligands bis(3-methoxy-N-salicylidene-4,4'-diaminodiphenylsulfone (L1 and bis(5-bromo-N-salicylidene-4,4'-diaminodiphenylsulfone (L2 were prepared and characterized by elemental analyses (CHN, as well as thermal analysis. Elemental analyses (CHN suggested that the reaction between ligands and copper salt has been occurred in 1:1 molar ratio. In these complexes the Schiff base ligands behaves as an anionic and bis-bidentate chelate and is coordinated to the copper(II ion via two phenolic oxygen and two iminic nitrogen atoms. In these double helical dinuclear complexes, each copper(II center has a pseudo-tetrahedral coordination sphere two-wrapped ligands. Thermal analysis of ligands and their complexes were studied in the range of room temperature to 750 °C with a heating rate of 10 °C min-1. TG plots show that the ligands and their complexes are thermally decomposed via 2 and 3 thermal steps, respectively. In addition, the complexes thermally decomposed in air at 520 °C for 3 h. The obtained solids characterized by Fourier transform infrared spectroscopy (FT-IR, X-ray powder diffraction (XRD and transmission electron microscopy (TEM. The X-ray pattern result shows that the CuO nanoparticles are pure and single phase. The TEM result shows the as prepared CuO nanoparticles were very small and similar shape with particle size about

  9. Intermolecular Modes between LH2 Bacteriochlorophylls and Protein Residues: The Effect on the Excitation Energies.

    Science.gov (United States)

    Anda, André; De Vico, Luca; Hansen, Thorsten

    2017-06-08

    Light-harvesting system 2 (LH2) executes the primary processes of photosynthesis in purple bacteria; photon absorption, and energy transportation to the reaction center. A detailed mechanistic insight into these operations is obscured by the complexity of the light-harvesting systems, particularly by the chromophore-environment interaction. In this work, we focus on the effects of the protein residues that are ligated to the bacteriochlorophylls (BChls) and construct potential energy surfaces of the ground and first optically excited state for the various BChl-residue systems where we in each case consider two degrees of freedom in the intermolecular region. We find that the excitation energies are only slightly affected by the considered modes. In addition, we see that axial ligands and hydrogen-bonded residues have opposite effects on both excitation energies and oscillator strengths by comparing to the isolated BChls. Our results indicate that only a small part of the chromophore-environment interaction can be associated with the intermolecular region between a BChl and an adjacent residue, but that it may be possible to selectively raise or lower the excitation energy at the axial and planar residue positions, respectively.

  10. Intermolecular cope-type hydroamination of alkenes and alkynes using hydroxylamines.

    Science.gov (United States)

    Moran, Joseph; Gorelsky, Serge I; Dimitrijevic, Elena; Lebrun, Marie-Eve; Bédard, Anne-Catherine; Séguin, Catherine; Beauchemin, André M

    2008-12-31

    The development of the Cope-type hydroamination as a method for the metal- and acid-free intermolecular hydroamination of hydroxylamines with alkenes and alkynes is described. Aqueous hydroxylamine reacts efficiently with alkynes in a Markovnikov fashion to give oximes and with strained alkenes to give N-alkylhydroxylamines, while unstrained alkenes are more challenging. N-Alkylhydroxylamines also display similar reactivity with strained alkenes and give modest to good yields with vinylarenes. Electron-rich vinylarenes lead to branched products while electron-deficient vinylarenes give linear products. A beneficial additive effect is observed with sodium cyanoborohydride, the extent of which is dependent on the structure of the hydroxylamine. The reaction conditions are found to be compatible with common protecting groups, free OH and NH bonds, as well as bromoarenes. Both experimental and theoretical results suggest the proton transfer step of the N-oxide intermediate is of vital importance in the intermolecular reactions of alkenes. Details are disclosed concerning optimization, reaction scope, limitations, and theoretical analysis by DFT, which includes a detailed molecular orbital description for the concerted hydroamination process and an exhaustive set of calculated potential energy surfaces for the reactions of various alkenes, alkynes, and hydroxylamines.

  11. Effect of intermolecular hydrogen bonding, vibrational analysis and molecular structure of 4-chlorobenzothioamide

    Science.gov (United States)

    Çırak, Çağrı; Sert, Yusuf; Ucun, Fatih

    2013-09-01

    In the present work, the experimental and theoretical vibrational spectra of 4-chlorobenzothioamide were investigated. The FT-IR (400-4000 cm-1) and μ-Raman spectra (100-4000 cm-1) of 4-chlorobenzothioamide in the solid phase were recorded. The geometric parameters (bond lengths and bond angles), vibrational frequencies, Infrared and Raman intensities of the title molecule in the ground state were calculated using ab initio Hartree-Fock and density functional theory (B3LYP) methods with the 6-311++G(d,p) basis set for the first time. The optimized geometric parameters and the theoretical vibrational frequencies were found to be in good agreement with the corresponding experimental data and with the results found in the literature. The vibrational frequencies were assigned based on the potential energy distribution using the VEDA 4 program. The dimeric form of 4-chlorobenzothioamide was also simulated to evaluate the effect of intermolecular hydrogen bonding on the vibrational frequencies. It was observed that the Nsbnd H stretching modes shifted to lower frequencies, while the in-plane and out-of-plane bending modes shifted to higher frequencies due to the intermolecular Nsbnd H⋯S hydrogen bond. Also, the highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO) energies and diagrams were presented.

  12. Effect of intermolecular hydrogen bonding, vibrational analysis and molecular structure of a biomolecule: 5-Hydroxymethyluracil

    Science.gov (United States)

    Çırak, Çağrı; Sert, Yusuf; Ucun, Fatih

    2014-06-01

    In the present work, the experimental and theoretical vibrational spectra of 5-hydroxymethyluracil were investigated. The FT-IR (4000-400 cm-1) spectrum of the molecule in the solid phase was recorded. The geometric parameters (bond lengths and bond angles), vibrational frequencies, Infrared intensities of the title molecule in the ground state were calculated using density functional B3LYP and M06-2X methods with the 6-311++G(d,p) basis set for the first time. The optimized geometric parameters and theoretical vibrational frequencies were found to be in good agreement with the corresponding experimental data, and with the results found in the literature. The vibrational frequencies were assigned based on the potential energy distribution using the VEDA 4 program. The dimeric form of 5-hydroxymethyluracil molecule was also simulated to evaluate the effect of intermolecular hydrogen bonding on its vibrational frequencies. It was observed that the Nsbnd H stretching modes shifted to lower frequencies, while its in-plane and out-of-plane bending modes shifted to higher frequencies due to the intermolecular Nsbnd H⋯O hydrogen bond. Also, the highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO) energies and diagrams were presented.

  13. Quantitative assessment of intermolecular interactions by atomic force microscopy imaging using copper oxide tips

    Science.gov (United States)

    Mönig, Harry; Amirjalayer, Saeed; Timmer, Alexander; Hu, Zhixin; Liu, Lacheng; Díaz Arado, Oscar; Cnudde, Marvin; Strassert, Cristian Alejandro; Ji, Wei; Rohlfing, Michael; Fuchs, Harald

    2018-05-01

    Atomic force microscopy is an impressive tool with which to directly resolve the bonding structure of organic compounds1-5. The methodology usually involves chemical passivation of the probe-tip termination by attaching single molecules or atoms such as CO or Xe (refs 1,6-9). However, these probe particles are only weakly connected to the metallic apex, which results in considerable dynamic deflection. This probe particle deflection leads to pronounced image distortions, systematic overestimation of bond lengths, and in some cases even spurious bond-like contrast features, thus inhibiting reliable data interpretation8-12. Recently, an alternative approach to tip passivation has been used in which slightly indenting a tip into oxidized copper substrates and subsequent contrast analysis allows for the verification of an oxygen-terminated Cu tip13-15. Here we show that, due to the covalently bound configuration of the terminal oxygen atom, this copper oxide tip (CuOx tip) has a high structural stability, allowing not only a quantitative determination of individual bond lengths and access to bond order effects, but also reliable intermolecular bond characterization. In particular, by removing the previous limitations of flexible probe particles, we are able to provide conclusive experimental evidence for an unusual intermolecular N-Au-N three-centre bond. Furthermore, we demonstrate that CuOx tips allow the characterization of the strength and configuration of individual hydrogen bonds within a molecular assembly.

  14. A general intermolecular force field based on tight-binding quantum chemical calculations

    Science.gov (United States)

    Grimme, Stefan; Bannwarth, Christoph; Caldeweyher, Eike; Pisarek, Jana; Hansen, Andreas

    2017-10-01

    A black-box type procedure is presented for the generation of a molecule-specific, intermolecular potential energy function. The method uses quantum chemical (QC) information from our recently published extended tight-binding semi-empirical scheme (GFN-xTB) and can treat non-covalently bound complexes and aggregates with almost arbitrary chemical structure. The necessary QC information consists of the equilibrium structure, Mulliken atomic charges, charge centers of localized molecular orbitals, and also of frontier orbitals and orbital energies. The molecular pair potential includes model density dependent Pauli repulsion, penetration, as well as point charge electrostatics, the newly developed D4 dispersion energy model, Drude oscillators for polarization, and a charge-transfer term. Only one element-specific and about 20 global empirical parameters are needed to cover systems with nuclear charges up to radon (Z = 86). The method is tested for standard small molecule interaction energy benchmark sets where it provides accurate intermolecular energies and equilibrium distances. Examples for structures with a few hundred atoms including charged systems demonstrate the versatility of the approach. The method is implemented in a stand-alone computer code which enables rigid-body, global minimum energy searches for molecular aggregation or alignment.

  15. Thz Spectroscopy and DFT Modeling of Intermolecular Vibrations in Hydrophobic Amino Acids

    Science.gov (United States)

    Williams, michael R. C.; Aschaffenburg, Daniel J.; Schmuttenmaer, Charles A.

    2013-06-01

    Vibrations that involve intermolecular displacements occur in molecular crystals at frequencies in the 0.5-5 THz range (˜15-165 cm^{-1}), and these motions are direct indicators of the interaction potential between the molecules. The intermolecular potential energy surface of crystalline hydrophobic amino acids is inherently interesting simply because of the wide variety of forces (electrostatic, dipole-dipole, hydrogen-bonding, van der Waals) that are present. Furthermore, an understanding of these particular interactions is immediately relevant to important topics like protein conformation and pharmaceutical polymorphism. We measured the low-frequency absorption spectra of several polycrystalline hydrophobic amino acids using THz time-domain spectroscopy, and in addition we carried out DFT calculations using periodic boundary conditions and an exchange-correlation functional that accounts for van der Waals dispersion forces. We chose to investigate a series of similar amino acids with closely analogous unit cells (leucine, isoleucine, and allo-isoleucine, in racemic or pseudo-racemic mixtures). This allows us to consider trends in the vibrational spectra as a function of small changes in molecular arrangement and/or crystal geometry. In this way, we gain confidence that peak assignments are not based on serendipitous similarities between calculated and observed features.

  16. Photophysical and computational investigation of the intermolecular interactions of pyrene with phenothiazine and promazine

    Energy Technology Data Exchange (ETDEWEB)

    Güloğlu, Pınar; Acar, Nursel, E-mail: nursel.acar@ege.edu.tr

    2016-10-20

    Highlights: • Intermolecular interactions of pyrene with phenothiazine/promazine were investigated. • All investigated systems were optimized at ωB97XD/6-31G(d,p) level in gas phase. • The electronic transitions were determined using frontier orbitals. • Both Py–Pheno and Py–Prom are potential candidates for charge transfer systems. - Abstract: The intermolecular interactions between the pyrene (Py) (as acceptor) and phenothiazine (Pheno), promazine (Prom) (as donors) were investigated using UV/Vis absorption and fluorescence spectroscopy. Fluorescence quenching rate constants for Py–Pheno and Py–Prom systems have been calculated approximately 10{sup 10} M{sup −1} s{sup −1}, indicating diffusion controlled processes. A computational investigation has also been carried out in gas phase at ωB97XD/6-31G(d,p) level. Time-dependent density functional theory (TDDFT) was used to calculate the electronic transitions of molecules at B3LYP/6-311++G(d,p) level. Total electronic energies, complexation energies, free energy differences, excitation wavelengths, and HOMO–LUMO energy gaps are discussed in gas phase. Analyses of first excited singlet states have indicated charge transfers transitions between Py and Pheno, Prom through π–π stacking in gas phase at 433 nm and 466 nm, respectively. Due to its charge transfer character, Py–Pheno and Py–Prom systems seem to be appropriate models to investigate and design photosensitive materials.

  17. Binding Cellulose and Chitosan via Intermolecular Inclusion Interaction: Synthesis and Characterisation of Gel

    Directory of Open Access Journals (Sweden)

    Jiufang Duan

    2015-01-01

    Full Text Available A novel cellulose-chitosan gel was successfully prepared in three steps: (1 ferrocene- (Fc- cellulose with degrees of substitution (DS of 0.5 wt% was synthesised by ferrocenecarboxylic acid and cellulose within dimethylacetamide/lithium chloride (DMAc/LiCl; (2 the β-cyclodextrin (β-CD groups were introduced onto the chitosan chains by reacting chitosan with epichlorohydrin in dimethyl sulphoxide and a DS of 0.35 wt%; (3 thus, the cellulose-chitosan gel was obtained via an intermolecular inclusion interaction of Fc-cellulose and β-CD-chitosan in DMA/LiCl, that is, by an intermolecular inclusion interaction, between the Fc groups of cellulose and the β-CD groups on the chitosan backbone at room temperature. The successful synthesis of Fc-cellulose and β-CD-chitosan was characterised by 13C-NMR spectroscopy. The gel based on β-CD-chitosan and Fc-cellulose was formed under mild conditions which can engender autonomous healing between cut surfaces after 24 hours: the gel cannot self-heal while the cut surfaces were coated with a solution of a competitive guest (adamantane acid. The cellulose-chitosan complex made by this method underwent self-healing. Therefore, this study provided a novel method of expanding the application of chitosan by binding it with another polymer.

  18. A quantitative analysis of weak intermolecular interactions & quantum chemical calculations (DFT) of novel chalcone derivatives

    Energy Technology Data Exchange (ETDEWEB)

    Chavda, Bhavin R., E-mail: chavdabhavin9@gmail.com; Dubey, Rahul P.; Patel, Urmila H. [Department of Physics, Sardar Patel University, Vallabh Vidyanagar-388120, Gujarat (India); Gandhi, Sahaj A. [Bhavan’s Shri I.L. Pandya Arts-Science and Smt. J.M. shah Commerce College, Dakar, Anand -388001, Gujarat, Indian (India); Barot, Vijay M. [P. G. Center in Chemistry, Smt. S. M. Panchal Science College, Talod, Gujarat 383 215 (India)

    2016-05-06

    The novel chalcone derivatives have widespread applications in material science and medicinal industries. The density functional theory (DFT) is used to optimized the molecular structure of the three chalcone derivatives (M-I, II, III). The observed discrepancies between the theoretical and experimental (X-ray data) results attributed to different environments of the molecules, the experimental values are of the molecule in solid state there by subjected to the intermolecular forces, like non-bonded hydrogen bond interactions, where as isolated state in gas phase for theoretical studies. The lattice energy of all the molecules have been calculated using PIXELC module in Coulomb –London –Pauli (CLP) package and is partitioned into corresponding coulombic, polarization, dispersion and repulsion contributions. Lattice energy data confirm and strengthen the finding of the X-ray results that the weak but significant intermolecular interactions like C-H…O, Π- Π and C-H… Π plays an important role in the stabilization of crystal packing.

  19. Structural changes and intermolecular interactions of filled ice Ic structure for hydrogen hydrate under high pressure

    International Nuclear Information System (INIS)

    Machida, S; Hirai, H; Kawamura, T; Yamamoto, Y; Yagi, T

    2010-01-01

    High-pressure experiments of hydrogen hydrate were performed using a diamond anvil cell under conditions of 0.1-44.2 GPa and at room temperature. Also, high pressure Raman studies of solid hydrogen were performed in the pressure range of 0.1-43.7 GPa. X-ray diffractometry (XRD) for hydrogen hydrate revealed that a known high-pressure structure, filled ice Ic structure, of hydrogen hydrate transformed to a new high-pressure structure at approximately 35-40 GPa. A comparison of the Raman spectroscopy of a vibron for hydrogen molecules between hydrogen hydrate and solid hydrogen revealed that the extraction of hydrogen molecules from hydrogen hydrate occurred above 20 GPa. Also, the Raman spectra of a roton revealed that the rotation of hydrogen molecules in hydrogen hydrate was suppressed at around 20 GPa and that the rotation recovered under higher pressure. These results indicated that remarkable intermolecular interactions in hydrogen hydrate between neighboring hydrogen molecules and between guest hydrogen molecules and host water molecules might occur. These intermolecular interactions could produce the stability of hydrogen hydrate.

  20. Effects of pair correlation functions on intermolecular nuclear relaxation by translational and rotational diffusion in liquids

    International Nuclear Information System (INIS)

    Fries, P.

    1978-01-01

    In order to study the intermolecular relaxation due to magnetic dipolar interactions, we calculate the spectral densities resulting from random translational and rotational motions of spherical molecules carrying off-centre spins. The relative translational motion is treated in the frame-work of a general diffusion equation (the Smoluchowski equation) which takes into account the existence of effective forces between the molecules. This model implies a pair correlation function. i.e. a non unifom relative distribution of the molecules. The analytical calculations are carried out by taking correctly into account the hard sphere boundary conditions for the molecules. Explicit numerical calculations of the spectral densities are performed using finite difference methods and the pair correlation function of Verlet and Weiss obtained by computer experiments. The resulting calculations allow one to interpret the relaxation exhibited by benzene and some of its monohalogen derivatives which has been measured by Jonas et al. at various pressures. The effects of pair correlation and eccentricity contribute to a noticeable enhancement of the spectral densities, especially as the frequency increases. The translational correlation times calculated from the Stokes formula and those deduced from intermolecular relaxation studies are compared. It is shown that in order to distinguish which of the dynamical models is appropriate, measurements must be made as a function of frequency [fr

  1. Construction and study of exact ground states for a class of quantum antiferromagnets

    International Nuclear Information System (INIS)

    Fannes, M.

    1989-01-01

    Techniques of quantum probability are used to construct the exact ground states for a class of quantum spin systems in one dimension. This class in particular contains the antiferromagnetic models introduced by various authors under the name of VBS-models. The construction permits a detailed study of these ground states. (A.C.A.S.) [pt

  2. Electronic structure of the antiferromagnetic phase of Sr2Co2O5

    International Nuclear Information System (INIS)

    Pardo, V.; Botta, P.M.; Baldomir, D.; Rivas, J.; Pineiro, A.; Calle, C. de la; Alonso, J.A.; Arias, J.E.

    2008-01-01

    Ab initio calculations analyze the properties of the G-type antiferromagnetic Sr 2 Co 2 O 5 as a high-spin system. The description of the electronic structure is given; all the Co atoms are in a high-spin state with a small unquenched orbital angular momentum. Thermal analysis on a polycrystalline sample shows a magnetic phase transition at high temperatures

  3. Magnetic correlations in the intermetallic antiferromagnet Nd3Co4Sn13

    Science.gov (United States)

    Wang, C. W.; Lin, J. W.; Lue, C. S.; Liu, H. F.; Kuo, C. N.; Mole, R. A.; Gardner, J. S.

    2017-11-01

    Specific heat, magnetic susceptibility, and neutron scattering have been used to investigate the nature of the spin system in the antiferromagnet Nd3Co4Sn13. At room temperature Nd3Co4Sn13 has a cubic, Pm-3n structure similar to Yb3Rh4Sn13. Antiferromagnetic interactions between, Nd3+ ions dominate the magnetic character of this sample and at 2.4 K the Nd spins enter a long range order state with a magnetic propagation vector q  =  (0 0 0) with an ordered moment of 1.78(2) µ B at 1.5 K. The magnetic Bragg intensity grows very slowly below 1 K, reaching ~2.4 µ B at 350 mK. The average magnetic Nd3+ configuration corresponds to the 3D irreducible representation Γ7. This magnetic structure can be viewed as three sublattices of antiferromagnetic spin chains coupled with each other in the 120°-configuration. A well-defined magnetic excitation was measured around the 1 1 1 zone centre and the resulting dispersion curve is appropriate for an antiferromagnet with a gap of 0.20(1) meV.

  4. Real-space imaging of non-collinear antiferromagnetic order with a single-spin magnetometer

    Science.gov (United States)

    Gross, I.; Akhtar, W.; Garcia, V.; Martínez, L. J.; Chouaieb, S.; Garcia, K.; Carrétéro, C.; Barthélémy, A.; Appel, P.; Maletinsky, P.; Kim, J.-V.; Chauleau, J. Y.; Jaouen, N.; Viret, M.; Bibes, M.; Fusil, S.; Jacques, V.

    2017-09-01

    Although ferromagnets have many applications, their large magnetization and the resulting energy cost for switching magnetic moments bring into question their suitability for reliable low-power spintronic devices. Non-collinear antiferromagnetic systems do not suffer from this problem, and often have extra functionalities: non-collinear spin order may break space-inversion symmetry and thus allow electric-field control of magnetism, or may produce emergent spin-orbit effects that enable efficient spin-charge interconversion. To harness these traits for next-generation spintronics, the nanoscale control and imaging capabilities that are now routine for ferromagnets must be developed for antiferromagnetic systems. Here, using a non-invasive, scanning single-spin magnetometer based on a nitrogen-vacancy defect in diamond, we demonstrate real-space visualization of non-collinear antiferromagnetic order in a magnetic thin film at room temperature. We image the spin cycloid of a multiferroic bismuth ferrite (BiFeO3) thin film and extract a period of about 70 nanometres, consistent with values determined by macroscopic diffraction. In addition, we take advantage of the magnetoelectric coupling present in BiFeO3 to manipulate the cycloid propagation direction by an electric field. Besides highlighting the potential of nitrogen-vacancy magnetometry for imaging complex antiferromagnetic orders at the nanoscale, these results demonstrate how BiFeO3 can be used in the design of reconfigurable nanoscale spin textures.

  5. Spin-orbit torques in locally and globally noncentrosymmetric crystals: Antiferromagnets and ferromagnets

    KAUST Repository

    Železný, J.

    2017-01-10

    One of the main obstacles that prevents practical applications of antiferromagnets is the difficulty of manipulating the magnetic order parameter. Recently, following the theoretical prediction [J. Železný, Phys. Rev. Lett. 113, 157201 (2014)]PRLTAO0031-900710.1103/PhysRevLett.113.157201, the electrical switching of magnetic moments in an antiferromagnet was demonstrated [P. Wadley, Science 351, 587 (2016)]SCIEAS0036-807510.1126/science.aab1031. The switching is due to the so-called spin-orbit torque, which has been extensively studied in ferromagnets. In this phenomena a nonequilibrium spin-polarization exchange coupled to the ordered local moments is induced by current, hence exerting a torque on the order parameter. Here we give a general systematic analysis of the symmetry of the spin-orbit torque in locally and globally noncentrosymmetric crystals. We study when the symmetry allows for a nonzero torque, when is the torque effective, and its dependence on the applied current direction and orientation of magnetic moments. For comparison, we consider both antiferromagnetic and ferromagnetic orders. In two representative model crystals we perform microscopic calculations of the spin-orbit torque to illustrate its symmetry properties and to highlight conditions under which the spin-orbit torque can be efficient for manipulating antiferromagnetic moments.

  6. Antiferromagnetic MnN layer on the MnGa(001) surface

    Energy Technology Data Exchange (ETDEWEB)

    Guerrero-Sánchez, J., E-mail: guerrero@cnyn.unam.mx; Takeuchi, Noboru

    2016-12-30

    Highlights: • A ferromagnetic Gallium terminated surface is stable before N incorporation. • After N incorporation, an antiferromagnetic MnN layer becomes stable in a wide range of chemical potential. • Spin density distribution shows an antiferromagnetic/ferromagnetic (MnN/MnGa) arrangement at the surface. - Abstract: Spin polarized first principles total energy calculations have been applied to study the stability and magnetic properties of the MnGa(001) surface and the formation of a topmost MnN layer with the deposit of nitrogen. Before nitrogen adsorption, surface formation energies show a stable gallium terminated ferromagnetic surface. After incorporation of nitrogen atoms, the antiferromagnetic manganese terminated surface becomes stable due to the formation of a MnN layer (Mn-N bonding at the surface). Spin density distribution shows a ferromagnetic/antiferromagnetic arrangement in the first surface layers. This thermodynamically stable structure may be exploited to growth MnGa/MnN magnetic heterostructures as well as to look for exchange biased systems.

  7. The finite temperature density matrix and two-point correlations in the antiferromagnetic XXZ chain

    Science.gov (United States)

    Göhmann, Frank; Hasenclever, Nils P.; Seel, Alexander

    2005-10-01

    We derive finite temperature versions of integral formulae for the two-point correlation functions in the antiferromagnetic XXZ chain. The derivation is based on the summation of density matrix elements characterizing a finite chain segment of length m. On this occasion we also supply a proof of the basic integral formula for the density matrix presented in an earlier publication.

  8. Tunnelling anisotropic magnetoresistance due to antiferromagnetic CoO tunnel barriers

    NARCIS (Netherlands)

    Wang, Kai; Sanderink, Johannes G.M.; Bolhuis, Thijs; van der Wiel, Wilfred Gerard; de Jong, Machiel Pieter

    2015-01-01

    A new approach in spintronics is based on spin-polarized charge transport phenomena governed by antiferromagnetic (AFM) materials. Recent studies have demonstrated the feasibility of this approach for AFM metals and semiconductors. We report tunneling anisotropic magnetoresistance (TAMR) due to the

  9. Odd number of coupled antiferromagnetic anisotropic Heisenberg chains: Spin wave theory

    International Nuclear Information System (INIS)

    Benyoussef, A.

    1996-10-01

    The effect of the chain and perpendicular anisotropies on the energy gap for odd number of coupled quantum spin-1/2 antiferromagnetic anisotropic Heisenberg chains is investigated using a spin wave theory. The energy gap opens above a critical anisotropic value. The known results of the isotropic case have been obtained. (author). 11 refs, 4 figs

  10. Extended quantum critical phase in a magnetized spin-1/2 antiferromagnetic chain

    DEFF Research Database (Denmark)

    Stone, M.B.; Reich, D.H.; Broholm, C.

    2003-01-01

    Measurements are reported of the magnetic field dependence of excitations in the quantum critical state of the spin S=1/2 linear chain Heisenberg antiferromagnet copper pyrazine dinitrate (CuPzN). The complete spectrum was measured at k(B)T/Jless than or equal to0.025 for H=0 and H=8.7 T, where...

  11. Magnon Spin-Momentum Locking: Various Spin Vortices and Dirac magnons in Noncollinear Antiferromagnets

    Science.gov (United States)

    Okuma, Nobuyuki

    2017-09-01

    We generalize the concept of the spin-momentum locking to magnonic systems and derive the formula to calculate the spin expectation value for one-magnon states of general two-body spin Hamiltonians. We give no-go conditions for magnon spin to be independent of momentum. As examples of the magnon spin-momentum locking, we analyze a one-dimensional antiferromagnet with the Néel order and two-dimensional kagome lattice antiferromagnets with the 120° structure. We find that the magnon spin depends on its momentum even when the Hamiltonian has the z -axis spin rotational symmetry, which can be explained in the context of a singular band point or a U (1 ) symmetry breaking. A spin vortex in momentum space generated in a kagome lattice antiferromagnet has the winding number Q =-2 , while the typical one observed in topological insulator surface states is characterized by Q =+1 . A magnonic analogue of the surface states, the Dirac magnon with Q =+1 , is found in another kagome lattice antiferromagnet. We also derive the sum rule for Q by using the Poincaré-Hopf index theorem.

  12. Spin-orbit torques in locally and globally noncentrosymmetric crystals: Antiferromagnets and ferromagnets

    KAUST Repository

    Železný , J.; Gao, H.; Manchon, Aurelien; Freimuth, Frank; Mokrousov, Yuriy; Zemen, J.; Mašek, J.; Sinova, Jairo; Jungwirth, T.

    2017-01-01

    One of the main obstacles that prevents practical applications of antiferromagnets is the difficulty of manipulating the magnetic order parameter. Recently, following the theoretical prediction [J. Železný, Phys. Rev. Lett. 113, 157201 (2014)]PRLTAO0031-900710.1103/PhysRevLett.113.157201, the electrical switching of magnetic moments in an antiferromagnet was demonstrated [P. Wadley, Science 351, 587 (2016)]SCIEAS0036-807510.1126/science.aab1031. The switching is due to the so-called spin-orbit torque, which has been extensively studied in ferromagnets. In this phenomena a nonequilibrium spin-polarization exchange coupled to the ordered local moments is induced by current, hence exerting a torque on the order parameter. Here we give a general systematic analysis of the symmetry of the spin-orbit torque in locally and globally noncentrosymmetric crystals. We study when the symmetry allows for a nonzero torque, when is the torque effective, and its dependence on the applied current direction and orientation of magnetic moments. For comparison, we consider both antiferromagnetic and ferromagnetic orders. In two representative model crystals we perform microscopic calculations of the spin-orbit torque to illustrate its symmetry properties and to highlight conditions under which the spin-orbit torque can be efficient for manipulating antiferromagnetic moments.

  13. Anomalous Z2 antiferromagnetic topological phase in pressurized SmB6

    Science.gov (United States)

    Chang, Kai-Wei; Chen, Peng-Jen

    2018-05-01

    Antiferromagnetic materials, whose time-reversal symmetry is broken, can be classified into the Z2 topology if they respect some specific symmetry. Since the theoretical proposal, however, no materials have been found to host such Z2 antiferromagnetic topological (Z2-AFT ) phase to date. Here we demonstrate that the topological Kondo insulator SmB6 can be a Z2-AFT system when pressurized to undergo an antiferromagnetic phase transition. In addition to proposing the possible candidate for a Z2-AFT material, in this work we also illustrate the anomalous topological surface states of the Z2-AFT phase which have not been discussed before. Originating from the interplay between the topological properties and the antiferromagnetic surface magnetization, the topological surface states of the Z2-AFT phase behave differently as compared with those of a topological insulator. Besides, the Z2-AFT insulators are also found promising in the generation of tunable spin currents, which is an important application in spintronics.

  14. Quantum crystal growing: adiabatic preparation of a bosonic antiferromagnet in the presence of a parabolic inhomogeneity

    DEFF Research Database (Denmark)

    Gammelmark, Søren; Eckardt, André

    2013-01-01

    felt by the two species. Using numerical simulations we predict that a finite parabolic potential can assist the adiabatic preparation of the antiferromagnet. The optimal strength of the parabolic inhomogeneity depends sensitively on the number imbalance between the two species. We also find...

  15. Exchange anisotropy as a probe of antiferromagnetism in expanded face-centered-tetragonal Mn(001) layers

    NARCIS (Netherlands)

    Kohlhepp, J.T.; Wieldraaijer, H.; Jonge, de W.J.M.

    2006-01-01

    Manganese (Mn) grows coherent and with an expanded metastable face-centered-tetragonal (e-fct) structure on ultrathin fct Co(001)/Cu(001) template layers. From the temp. dependence of the obsd. unidirectional Mn/Co interface exchange anisotropy, an antiferromagnetic state with a blocking temp.

  16. Magnon Spin-Momentum Locking: Various Spin Vortices and Dirac magnons in Noncollinear Antiferromagnets.

    Science.gov (United States)

    Okuma, Nobuyuki

    2017-09-08

    We generalize the concept of the spin-momentum locking to magnonic systems and derive the formula to calculate the spin expectation value for one-magnon states of general two-body spin Hamiltonians. We give no-go conditions for magnon spin to be independent of momentum. As examples of the magnon spin-momentum locking, we analyze a one-dimensional antiferromagnet with the Néel order and two-dimensional kagome lattice antiferromagnets with the 120° structure. We find that the magnon spin depends on its momentum even when the Hamiltonian has the z-axis spin rotational symmetry, which can be explained in the context of a singular band point or a U(1) symmetry breaking. A spin vortex in momentum space generated in a kagome lattice antiferromagnet has the winding number Q=-2, while the typical one observed in topological insulator surface states is characterized by Q=+1. A magnonic analogue of the surface states, the Dirac magnon with Q=+1, is found in another kagome lattice antiferromagnet. We also derive the sum rule for Q by using the Poincaré-Hopf index theorem.

  17. Spin-transfer torques in antiferromagnetic textures: efficiency and quantification method

    Czech Academy of Sciences Publication Activity Database

    Yamane, Y.; Ieda, J.; Sinova, Jairo

    2016-01-01

    Roč. 94, č. 5 (2016), 1-8, č. článku 054409. ISSN 2469-9950 R&D Projects: GA ČR GB14-37427G Institutional support: RVO:68378271 Keywords : spin-transfer torques * antiferromagnets Subject RIV: BL - Plasma and Gas Discharge Physics Impact factor: 3.836, year: 2016

  18. GPU-Accelerated Population Annealing Algorithm: Frustrated Ising Antiferromagnet on the Stacked Triangular Lattice

    Directory of Open Access Journals (Sweden)

    Borovský Michal

    2016-01-01

    Full Text Available The population annealing algorithm is a novel approach to study systems with rough free-energy landscapes, such as spin glasses. It combines the power of simulated annealing, Boltzmann weighted differential reproduction and sequential Monte Carlo process to bring the population of replicas to the equilibrium even in the low-temperature region. Moreover, it provides a very good estimate of the free energy. The fact that population annealing algorithm is performed over a large number of replicas with many spin updates, makes it a good candidate for massive parallelism. We chose the GPU programming using a CUDA implementation to create a highly optimized simulation. It has been previously shown for the frustrated Ising antiferromagnet on the stacked triangular lattice with a ferromagnetic interlayer coupling, that standard Markov Chain Monte Carlo simulations fail to equilibrate at low temperatures due to the effect of kinetic freezing of the ferromagnetically ordered chains. We applied the population annealing to study the case with the isotropic intra- and interlayer antiferromagnetic coupling (J2/|J1| = −1. The reached ground states correspond to non-magnetic degenerate states, where chains are antiferromagnetically ordered, but there is no long-range ordering between them, which is analogical with Wannier phase of the 2D triangular Ising antiferromagnet.

  19. Quasi-one-dimensional Heisenberg antiferromagnetic model for an organic polymeric chain

    International Nuclear Information System (INIS)

    Wu, F; Wang, W Z

    2006-01-01

    Using the exact diagonalization technique, we study the properties of the ground state of a spin-1/2 antiferromagnetic Heisenberg model for a zigzag polymer chain with side radicals connected to the even sites. We consider the nearest-neighbour exchange J and the next-nearest-neighbour exchange αJ along the main chain, and J 1 between the even site on the main chain and the radical site. For small α the ground state is ferrimagnetic. For α>α c1 , the ground state is a spiral phase, which is characterized by a peak of the static structure factor S(q) locating at an incommensurate value q max . For α>α c2 , the ground state is antiferromagnetic. With increasing J 1 , α c1 decreases while α c2 has a maximum at about J 1 = 0.5. For very small J 1 and α = 0.5, the spin configuration on the main chain is a product of nearest-neighbour singlets. In the antiferromagnetic phase, if J 1 is large enough the even site and the radical site form a singlet with exchange-decoupling from the odd site while the odd sites approximately form an antiferromagnetic chain

  20. Precessional switching of antiferromagnets by electric field induced Dzyaloshinskii-Moriya torque

    Science.gov (United States)

    Kim, T. H.; Grünberg, P.; Han, S. H.; Cho, B. K.

    2018-05-01

    Antiferromagnetic insulators (AFIs) have attracted much interest from many researchers as promising candidates for use in ultrafast, ultralow-dissipation spintronic devices. As a fast method of reversing magnetization, precessional switching is realized when antiferromagnetic Néel orders l =(s1+s2 )/2 surmount the magnetic anisotropy or potential barrier in a given magnetic system, which is described well by the antiferromagnetic plane pendulum (APP) model. Here, we report that, as an alternative switching scenario, the direct coupling of an electric field with Dzyaloshinskii-Moriya (DM) interaction, which stems from spin-orbit coupling, is exploited for optimal switching. We derive the pendulum equation of motion of antiferromagnets, where DM torque is induced by a pulsed electric field. The temporal DM interaction is found to not only be in the form of magnetic torques (e.g., spin-orbit torque or magnetic field) but also modifies the magnetic potential that limits l 's activity; as a result, appropriate controls (e.g., direction, magnitude, and pulse shape) of the induced DM vector realize deterministic reversal in APP. The results present an approach for the control of a magnetic storage device by means of an electric field.

  1. Breakdown of antiferromagnet order in polycrystalline NiFe/NiO bilayers probed with acoustic emission

    Science.gov (United States)

    Lebyodkin, M. A.; Lebedkina, T. A.; Shashkov, I. V.; Gornakov, V. S.

    2017-07-01

    Magnetization reversal of polycrystalline NiFe/NiO bilayers was investigated using magneto-optical indicator film imaging and acoustic emission techniques. Sporadic acoustic signals were detected in a constant magnetic field after the magnetization reversal. It is suggested that they are related to elastic waves excited by sharp shocks in the NiO layer with strong magnetostriction. Their probability depends on the history and number of repetitions of the field cycling, thus testifying the thermal-activation nature of the long-time relaxation of an antiferromagnetic order. These results provide evidence of spontaneous thermally activated switching of the antiferromagnetic order in NiO grains during magnetization reversal in ferromagnet/antiferromagnet (FM/AFM) heterostructures. The respective deformation modes are discussed in terms of the thermal fluctuation aftereffect in the Fulcomer and Charap model which predicts that irreversible breakdown of the original spin orientation can take place in some antiferromagnetic grains with disordered anisotropy axes during magnetization reversal of exchange-coupled FM/AFM structures. The spin reorientation in the saturated state may induce abrupt distortion of isolated metastable grains because of the NiO magnetostriction, leading to excitation of shock waves and formation of plate (or Lamb) waves.

  2. Detection of a single synthetic antiferromagnetic nanoparticle with an AMR nanostructure: Comparison between simulations and experiments

    DEFF Research Database (Denmark)

    Donolato, M.; Gobbi, M.; Cantoni, M.

    2010-01-01

    magnetoresistance effect and hence an electrical signal. In this paper we use micromagnetic simulations to calculate the output signal of a particularly shaped device in the presence of a single synthetic antiferromagnetic nanoparticle. The calculated magnetoresistive signal is in good agreement with corresponding...

  3. (Anti)-ferromagnetic coupling in Fe/Si multilayers from polarized neutron reflectomy

    NARCIS (Netherlands)

    Fredrikze, H.; Graaf, van der A; Valkier, M.; Kohlhepp, J.T.; Broeder, den F.J.A.

    1997-01-01

    Polarized neutron reflectometry data on Fe/Si multilayers are interpreted using strongly depth-dependent magnetization in the Fe layers. This behaviour is ascribed to a depth-dependent mixture of ferromagnetic and anti-ferromagnetic coupled regions in the sample.

  4. High-frequency effects in antiferromagnetic Sr3Ir2O7

    Science.gov (United States)

    Williamson, Morgan; Seinige, Heidi; Shen, Shida; Wang, Cheng; Cao, Gang; Zhou, Jianshi; Goodenough, John; Tsoi, Maxim

    Antiferromagnetic (AFM) spintronics is one of many promising routes for `beyond the CMOS' technologies where unique properties of AFM materials are exploited to achieve new and improved functionalities. AFMs are especially interesting for high-speed memory applications thanks to their high natural frequencies. Here we report the effects of high-frequency (microwave) currents on transport properties of antiferromagnetic Mott insulator Sr3Ir2O7. The microwaves at 3-7 GHz were found to affect the material's current-voltage characteristic and produce resonance-like features that we tentatively associate with the dissipationless magnonics recently predicted to occur in antiferromagnetic insulators subject to ac electric fields. Our observations support the potential of antiferromagnetic materials for high-speed/high-frequency spintronic applications. This work was supported in part by C-SPIN, one of six centers of STARnet, a Semiconductor Research Corporation program, sponsored by MARCO and DARPA, by NSF Grants DMR-1207577, DMR-1265162, DMR-1600057, and DMR-1122603, and by the King Abdullah University of Science and Technology (KAUST) Office of Sponsored Research (OSR) under Award No. OSR-2015-CRG4-2626.

  5. Noncovalent Intermolecular Interactions in Organic Electronic Materials: Implications for the Molecular Packing vs Electronic Properties of Acenes

    KAUST Repository

    Sutton, Christopher

    2015-10-30

    Noncovalent intermolecular interactions, which can be tuned through the toolbox of synthetic chemistry, determine not only the molecular packing but also the resulting electronic, optical, and mechanical properties of materials derived from π-conjugated molecules, oligomers, and polymers. Here, we provide an overview of the theoretical underpinnings of noncovalent intermolecular interactions and briefly discuss the computational chemistry approaches used to understand the magnitude of these interactions. These methodologies are then exploited to illustrate how noncovalent intermolecular interactions impact important electronic properties-such as the electronic coupling between adjacent molecules, a key parameter for charge-carrier transport-through a comparison between the prototype organic semiconductor pentacene with a series of N-substituted heteropentacenes. Incorporating an understanding of these interactions into the design of organic semiconductors can assist in developing novel materials systems from this fascinating molecular class. © 2015 American Chemical Society.

  6. Thiolato-bridged RuIIAgIRuII trinuclear complex composed of bis(bipyridine)ruthenium(II) units with chelating 2-aminoethanethiolate: conversion to a disulfide-bridged RuIIRuII dinuclear complex.

    Science.gov (United States)

    Tamura, Motoshi; Matsuura, Noriyuki; Kawamoto, Tatsuya; Konno, Takumi

    2007-08-20

    The reaction of [Ru(solvent)2(bpy)2]2+ (bpy = 2,2'-bipyridine) with Haet (2-aminoethanethiol) in ethanol/water in the presence of Ag+ gave a thiolato-bridged RuIIAgIRuII trinuclear complex, [Ag{Ru(aet)(bpy)2}2]3+, in which two [RuII(aet)(bpy)2]+ units are linked by an AgI atom. When this complex was treated with HCl in acetonitrile/water, a disulfide-bridged RuIIRuII dinuclear complex, [Ru2(cysta)(bpy)4]4+ (cysta = cystamine), was produced as a result of the removal of an AgI atom and the autoxidation of thiolato groups. It was found that the dinuclear structure in [Ru2(cysta)(bpy)4]4+ is reverted back to [Ag{Ru(aet)(bpy)2}2]3+ by treatment with Ag+ assisted by Zn reduction.

  7. Similarities between intra- and intermolecular hydrogen bonds in RNA kissing complexes found by means of cross-correlated relaxation

    International Nuclear Information System (INIS)

    Dittmer, Jens; Kim, Chul-Hyun; Bodenhausen, Geoffrey

    2003-01-01

    The bond lengths and dynamics of intra- and intermolecular hydrogen bonds in an RNA kissing complex have been characterized by determining the NMR relaxation rates of various double- and triple-quantum coherences that involve an imino proton and two neighboring nitrogen-15 nuclei belonging to opposite bases. New experiments allow one to determine the chemical shift anisotropy of the imino protons. The bond lengths derived from dipolar relaxation and the lack of modulations of the nitrogen chemical shifts indicate that the intermolecular hydrogen bonds which hold the kissing complex together are very similar to the intramolecular hydrogen bonds in the double-stranded stem of the RNA

  8. Intermolecular symmetry-adapted perturbation theory study of large organic complexes

    International Nuclear Information System (INIS)

    Heßelmann, Andreas; Korona, Tatiana

    2014-01-01

    Binding energies for the complexes of the S12L database by Grimme [Chem. Eur. J. 18, 9955 (2012)] were calculated using intermolecular symmetry-adapted perturbation theory combined with a density-functional theory description of the interacting molecules. The individual interaction energy decompositions revealed no particular change in the stabilisation pattern as compared to smaller dimer systems at equilibrium structures. This demonstrates that, to some extent, the qualitative description of the interaction of small dimer systems may be extrapolated to larger systems, a method that is widely used in force-fields in which the total interaction energy is decomposed into atom-atom contributions. A comparison of the binding energies with accurate experimental reference values from Grimme, the latter including thermodynamic corrections from semiempirical calculations, has shown a fairly good agreement to within the error range of the reference binding energies

  9. Graphene-enhanced intermolecular interaction at interface between copper- and cobalt-phthalocyanines

    Energy Technology Data Exchange (ETDEWEB)

    Dou, Wei-Dong [Department of Physics, Shaoxing University, Shaoxing 312000 (China); Center of Super-Diamond and Advanced Films (COSDAF) and Department of Physics and Material Science, City University of Hong Kong, Hong Kong (China); Huang, Shu-Ping [Department of Chemistry, University of South Dakota, Vermillion, South Dakota 57069 (United States); Lee, Chun-Sing, E-mail: apcslee@cityu.edu.hk [Center of Super-Diamond and Advanced Films (COSDAF) and Department of Physics and Material Science, City University of Hong Kong, Hong Kong (China)

    2015-10-07

    Interfacial electronic structures of copper-phthalocyanine (CuPc), cobalt-phthalocyanine (CoPc), and graphene were investigated experimentally by using photoelectron spectroscopy. While the CuPc/graphene interface shows flat band structure and negligible interfacial dipole indicating quite weak molecule-substrate interaction, the CuPc/CoPc/graphene interface shows a large interfacial dipole and obvious energy level bending. Controlled experiments ruled out possible influences from the change in film structure of CuPc and pure π–π interaction between CoPc and CuPc. Analysis based on X-ray photoelectron spectroscopy and density functional theory reveals that the decrease in the work function for the CuPc/CoPc/graphene system is induced by the intermolecular interaction between CuPc and CoPc which is enhanced owning to the peculiar electronic properties at the CoPc-graphene interface.

  10. Identification of intra- and intermolecular disulfide bridges in the multidrug resistance transporter ABCG2

    DEFF Research Database (Denmark)

    Henriksen, Ulla Birk; Fog, Jacob U; Litman, Thomas

    2005-01-01

    cysteines predicted to be on the extracellular face of ABCG2. Upon mutation of Cys-592 or Cys-608 to alanine (C592A and C608A), ABCG2 migrated as a dimer in SDS-PAGE under non-reducing conditions; however, mutation of Cys-603 to Ala (C603A) caused the transporter to migrate as a single monomeric band....... Despite this change, C603A displayed efficient membrane targeting and preserved transport function. Because the transporter migrated as a dimer in SDS-PAGE, when only Cys-603 was present (C592A-C608A), the data suggest that Cys-603 forms a symmetrical intermolecular disulfide bridge in the ABCG2 homodimer...

  11. Influence of pressure on the crystallization of systems characterized by different intermolecular attraction

    Science.gov (United States)

    Koperwas, K.; Affouard, F.; Gerges, J.; Valdes, L.-C.; Adrjanowicz, K.; Paluch, M.

    2017-12-01

    In this paper, we examine, in terms of the classical nucleation theory, how the strengthening of the attractive intermolecular interactions influences the crystallization process for systems like Lennard-Jones at different isobaric conditions. For this purpose, we modify the standard Lennard-Jones potential, and as a result, we obtain three different systems characterized by various strengths of attractive potentials occurring between molecules, which are in direct relationship to the physical quantities describing molecules, e.g., its polarizability or dipole moment. Based on performed analysis, we demonstrate that the molecular attraction primarily impacts the thermodynamics of the interface between liquid and crystal. This is reflected in the behavior of nucleation and overall crystallization rates during compression of the system.

  12. INS study of intermolecular interaction at the silicone-fumed silica interface

    International Nuclear Information System (INIS)

    Sheka, E.F.; Natkaniec, I.

    1999-01-01

    Complete text of publication follows. The paper presents results related to the interface formed between finned silica particles and polydimethylsiloxane polymers, presented in the study by a five-member cyclic oligomer SiS. The substrate surface is terminated by either hydroxyl units or by trimethylsiloxy ones. When the interface is formed, methyl units are the main constituents providing neutron scattering. Protium/deuterium exchange has been used to distinguish the latter belonging to either adsorbate or substrate. A detailed analysis of the intermolecular interaction impact on both adsorbed molecule and substrate has been performed. The observed features are supported by the vibrational spectra calculations performed on the basis of a modem quantum-chemical approach and supplemented by the solution of the inverse spectral problem. (author)

  13. Intermolecular Force Field Parameters Optimization for Computer Simulations of CH4 in ZIF-8

    Directory of Open Access Journals (Sweden)

    Phannika Kanthima

    2016-01-01

    Full Text Available The differential evolution (DE algorithm is applied for obtaining the optimized intermolecular interaction parameters between CH4 and 2-methylimidazolate ([C4N2H5]− using quantum binding energies of CH4-[C4N2H5]− complexes. The initial parameters and their upper/lower bounds are obtained from the general AMBER force field. The DE optimized and the AMBER parameters are then used in the molecular dynamics (MD simulations of CH4 molecules in the frameworks of ZIF-8. The results show that the DE parameters are better for representing the quantum interaction energies than the AMBER parameters. The dynamical and structural behaviors obtained from MD simulations with both sets of parameters are also of notable differences.

  14. Intermolecular interactions of decamethoxinum and acetylsalicylic acid in systems of various complexity levels

    Directory of Open Access Journals (Sweden)

    O. V. Vashchenko

    2016-07-01

    Full Text Available Intermolecular interactions between decamethoxinum (DEC and acetylsalicylic acid (ASА have been studied in the phospholipid-containing systems of escalating complexity levels. The host media for these substances were solvents, L-α-dipalmitoylphosphatidylcholine (DPPC membranes, and samples of human erythrocytes. Peculiar effects caused by DEC-ASА interaction have been observed in each system using appropriate techniques: (a DEC-ASА non-covalent complexes formation in DPPC-containing systems were revealed by mass spectrometry with electrospray ionization; (b joint DEC-ASА action on DPPC model membranes led to increasing of membrane melting temperature Tm, whereas individual drugs caused pronounced Tm decreasing, which was demonstrated by differential scanning calorimetry; (c deceleration of DEC-induced haemolysis of erythrocytes under joint DEC-ASА application was observed by optical microscopy.

  15. Relativistic effects in the intermolecular interaction-induced nuclear magnetic resonance parameters of xenon dimer

    DEFF Research Database (Denmark)

    Hanni, Matti; Lantto, Perttu; Ilias, Miroslav

    2007-01-01

    Relativistic effects on the 129Xe nuclear magnetic resonance shielding and 131Xe nuclear quadrupole coupling (NQC) tensors are examined in the weakly bound Xe2 system at different levels of theory including the relativistic four-component Dirac-Hartree-Fock (DHF) method. The intermolecular...... interaction-induced binary chemical shift d, the anisotropy of the shielding tensor ?s, and the NQC constant along the internuclear axis ?ll are calculated as a function of the internuclear distance. DHF shielding calculations are carried out using gauge-including atomic orbitals. For comparison, the full...... is obtained for d and ?s in Xe2. For these properties, the currently most complete theoretical description is obtained by a piecewise approximation where the uncorrelated relativistic DHF results obtained close to the basis-set limit are corrected, on the one hand, for NR correlation effects and, on the other...

  16. Crystal structures and intermolecular interactions of two novel antioxidant triazolyl-benzimidazole compounds

    International Nuclear Information System (INIS)

    Karayel, A.; Özbey, S.; Ayhan-Kılcıgil, G.; Kuş, C.

    2015-01-01

    The crystal structures of 5-(2-(p-chlorophenylbenzimidazol-1-yl-methyl)-4-(3-fluorophenyl)-2, 4-dihydro-[1,2,4]-triazole-3-thione (G6C) and 5-(2-(p-chlorophenylbenzimidazol-1-yl-methyl)-4-(2-methylphenyl)-2, 4-dihydro-[1,2,4]-triazole-3-thione (G4C) have been determined by single-crystal X-ray diffraction. Benzimidazole ring systems in both molecules are planar. The triazole part is almost perpendicular to the phenyl and the benzimidazole parts of the molecules in order to avoid steric interactions between the rings. The crystal structures are stabilized by intermolecular hydrogen bonds between the amino group of the triazole and the nitrogen atom of benzimidazole of a neighboring molecule

  17. Chain-length-dependent intermolecular packing in polyphenylenes: a high pressure study

    CERN Document Server

    Heimel, G; Oehzelt, M; Hummer, K; Koppelhuber-Bitschnau, B; Porsch, F; Ambrosch-Draxl, C; Resel, R

    2003-01-01

    We report on pressure-induced structural changes in crystalline oligo(para-phenylenes) containing two to six phenyl rings. The results are discussed with particular emphasis put on the implications these changes in intermolecular distances and molecular arrangement have on important bulk properties of this class of materials, such as optical response and charge transport. We performed energy dispersive x-ray diffraction in a systematic study on polycrystalline powders of biphenyl, para-terphenyl, p-quaterphenyl, p-quinquephenyl and p-sexiphenyl under hydrostatic pressure up to 60 kbar. Revisiting the crystal structures at ambient conditions reveals details in the packing principle. A linear relationship between the density at ambient conditions and the number of phenyl rings is found. High pressure data not only yields pressure-dependent lattice parameters and hints towards pressure-induced changes in the molecular arrangement but also allows for an analysis of the equations of state of these substances as a ...

  18. Ab initio intermolecular potential energy surface and thermophysical properties of nitrous oxide.

    Science.gov (United States)

    Crusius, Johann-Philipp; Hellmann, Robert; Hassel, Egon; Bich, Eckard

    2015-06-28

    We present an analytical intermolecular potential energy surface (PES) for two rigid nitrous oxide (N2O) molecules derived from high-level quantum-chemical ab initio calculations. Interaction energies for 2018 N2O-N2O configurations were computed utilizing the counterpoise-corrected supermolecular approach at the CCSD(T) level of theory using basis sets up to aug-cc-pVQZ supplemented with bond functions. A site-site potential function with seven sites per N2O molecule was fitted to the pair interaction energies. We validated our PES by computing the second virial coefficient as well as shear viscosity and thermal conductivity in the dilute-gas limit. The values of these properties are substantiated by the best experimental data.

  19. Dielectric behaviour and intermolecular association between L(+) ascorbic acid and ethanol

    International Nuclear Information System (INIS)

    Rudyk, R.A.; Torres, M.C.; Acuna Molina, M.A.

    1990-01-01

    In order to determine the dipole moment of L(+) ascorbic acid and the relation to its structure the experimental variations of permitivities, refractive indices and specific volumes of a series of dilute ethanolic solutions at 25 deg C were examined. The average moment (μ) using Buckingham equation was found to be 5,58 D considering the spherical approximation and 7,81 D if the ellipsoidal form factor was considered. The calculated μ value through vectorial addition was 4,98 D. The solute partial molal volume in the studied range was calculated to be 94,73 cm 3 instead of the theoretical value of 106,71 cm 3 . Both discrepancies are attributed to intermolecular solute-solvent interactions. A possible electronic displacement which favours hydrogen bonding with the solvent is postulated. (Author) [es

  20. Importance of the Donor:Fullerene intermolecular arrangement for high-efficiency organic photovoltaics

    KAUST Repository

    Graham, Kenneth; Cabanetos, Clement; Jahnke, Justin P.; Idso, Matthew N.; El Labban, Abdulrahman; Ngongang Ndjawa, Guy Olivier; Heumueller, Thomas; Vandewal, Koen; Salleo, Alberto; Chmelka, Bradley F.; Amassian, Aram; Beaujuge, Pierre; McGehee, Michael D.

    2014-01-01

    The performance of organic photovoltaic (OPV) material systems are hypothesized to depend strongly on the intermolecular arrangements at the donor:fullerene interfaces. A review of some of the most efficient polymers utilized in polymer:fullerene PV devices, combined with an analysis of reported polymer donor materials wherein the same conjugated backbone was used with varying alkyl substituents, supports this hypothesis. Specifically, the literature shows that higher-performing donor-acceptor type polymers generally have acceptor moieties that are sterically accessible for interactions with the fullerene derivative, whereas the corresponding donor moieties tend to have branched alkyl substituents that sterically hinder interactions with the fullerene. To further explore the idea that the most beneficial polymer:fullerene arrangement involves the fullerene docking with the acceptor moiety, a family of benzo[1,2-b:4,5-b]dithiophene-thieno[3,4-c]pyrrole-4,6-dione polymers (PBDTTPD derivatives) was synthesized and tested in a variety of PV device types with vastly different aggregation states of the polymer. In agreement with our hypothesis, the PBDTTPD derivative with a more sterically accessible acceptor moiety and a more sterically hindered donor moiety shows the highest performance in bulk-heterojunction, bilayer, and low-polymer concentration PV devices where fullerene derivatives serve as the electron-accepting materials. Furthermore, external quantum efficiency measurements of the charge-transfer state and solid-state two-dimensional (2D) 13C{1H} heteronuclear correlation (HETCOR) NMR analyses support that a specific polymer:fullerene arrangement is present for the highest performing PBDTTPD derivative, in which the fullerene is in closer proximity to the acceptor moiety of the polymer. This work demonstrates that the polymer:fullerene arrangement and resulting intermolecular interactions may be key factors in determining the performance of OPV material systems

  1. Importance of the Donor:Fullerene intermolecular arrangement for high-efficiency organic photovoltaics

    KAUST Repository

    Graham, Kenneth

    2014-07-09

    The performance of organic photovoltaic (OPV) material systems are hypothesized to depend strongly on the intermolecular arrangements at the donor:fullerene interfaces. A review of some of the most efficient polymers utilized in polymer:fullerene PV devices, combined with an analysis of reported polymer donor materials wherein the same conjugated backbone was used with varying alkyl substituents, supports this hypothesis. Specifically, the literature shows that higher-performing donor-acceptor type polymers generally have acceptor moieties that are sterically accessible for interactions with the fullerene derivative, whereas the corresponding donor moieties tend to have branched alkyl substituents that sterically hinder interactions with the fullerene. To further explore the idea that the most beneficial polymer:fullerene arrangement involves the fullerene docking with the acceptor moiety, a family of benzo[1,2-b:4,5-b]dithiophene-thieno[3,4-c]pyrrole-4,6-dione polymers (PBDTTPD derivatives) was synthesized and tested in a variety of PV device types with vastly different aggregation states of the polymer. In agreement with our hypothesis, the PBDTTPD derivative with a more sterically accessible acceptor moiety and a more sterically hindered donor moiety shows the highest performance in bulk-heterojunction, bilayer, and low-polymer concentration PV devices where fullerene derivatives serve as the electron-accepting materials. Furthermore, external quantum efficiency measurements of the charge-transfer state and solid-state two-dimensional (2D) 13C{1H} heteronuclear correlation (HETCOR) NMR analyses support that a specific polymer:fullerene arrangement is present for the highest performing PBDTTPD derivative, in which the fullerene is in closer proximity to the acceptor moiety of the polymer. This work demonstrates that the polymer:fullerene arrangement and resulting intermolecular interactions may be key factors in determining the performance of OPV material systems

  2. Rewetting phenomena and their relation to intermolecular forces between a hot wall and the fluid

    International Nuclear Information System (INIS)

    Gerweck, V.

    1989-12-01

    The rewetting phenomena and the different physical concepts which are used in their modelisation are reviewed. The present work studies the effect of the intermolecular forces between the hot wall and the fluid on this phase transition. Using suitable approximations, a local equation of state is obtained by the treatment of the fluid-fluid and fluid-wall intermolecular interactions. This local equation of state depends on the distance from the wall, and the critical pressure and temperature become a function of the distance from the wall, whereas the critical density is left constant throughout the fluid. At the wall, the critical pressure and temperature are half their bulk values and increase towards the bulk value as the distance from the wall increases. The penetration of a temperature profile in this fluid is studied by assuming that the liquid density is not strongly affected by this temperature profile as long as there is no phase transition. It is shown that the phase transition will occur extremely rapidly when the interfacial temperature upon contact is higher than the minimum of the local spinodal temperature, which varies with the distance from the wall. The result ist cast in the form of an interfacial rewetting temperature fT c above which rewetting of the surface by liquid-wall contacts is not expected because these contacts will be terminated in extremely short times. Comparing the theory with available data shows that in the usual rewetting situations the theory reduces to the use of the bulk spinodal temperature. For surfaces coated with poorly wetted materials the correction factor due to surface effects applies, reducing the rewetting temperature, in agreement with the experimental data. For liquid metals it appears that the theory is applied in a region where the basic theoretical approximations are very coarse; but even in that case the experimental trend is qualitatively predicted by the theory. (author) 43 figs., 11 tabs., 105 refs

  3. Improving intermolecular interactions in DFTB3 using extended polarization from chemical-potential equalization

    Energy Technology Data Exchange (ETDEWEB)

    Christensen, Anders S., E-mail: andersx@chem.wisc.edu, E-mail: cui@chem.wisc.edu; Cui, Qiang, E-mail: andersx@chem.wisc.edu, E-mail: cui@chem.wisc.edu [Department of Chemistry, University of Wisconsin-Madison, 1101 University Ave., Madison, Wisconsin 53706 (United States); Elstner, Marcus [Theoretische Chemische Biologie, Universität Karlsruhe, Kaiserstr. 12, 76131 Karlsruhe (Germany)

    2015-08-28

    Semi-empirical quantum mechanical methods traditionally expand the electron density in a minimal, valence-only electron basis set. The minimal-basis approximation causes molecular polarization to be underestimated, and hence intermolecular interaction energies are also underestimated, especially for intermolecular interactions involving charged species. In this work, the third-order self-consistent charge density functional tight-binding method (DFTB3) is augmented with an auxiliary response density using the chemical-potential equalization (CPE) method and an empirical dispersion correction (D3). The parameters in the CPE and D3 models are fitted to high-level CCSD(T) reference interaction energies for a broad range of chemical species, as well as dipole moments calculated at the DFT level; the impact of including polarizabilities of molecules in the parameterization is also considered. Parameters for the elements H, C, N, O, and S are presented. The Root Mean Square Deviation (RMSD) interaction energy is improved from 6.07 kcal/mol to 1.49 kcal/mol for interactions with one charged species, whereas the RMSD is improved from 5.60 kcal/mol to 1.73 for a set of 9 salt bridges, compared to uncorrected DFTB3. For large water clusters and complexes that are dominated by dispersion interactions, the already satisfactory performance of the DFTB3-D3 model is retained; polarizabilities of neutral molecules are also notably improved. Overall, the CPE extension of DFTB3-D3 provides a more balanced description of different types of non-covalent interactions than Neglect of Diatomic Differential Overlap type of semi-empirical methods (e.g., PM6-D3H4) and PBE-D3 with modest basis sets.

  4. On the representation of the electric charge distribution in ethane for calculations of the molecular quadrupole moment and intermolecular electrostatic energy

    DEFF Research Database (Denmark)

    Hansen, Flemming Yssing; Alldredge, G. P.; Bruch, L. W.

    1985-01-01

    and gives a repulsive rather than an attractive electrostatic interaction at typical intermolecular distances. In the local multipole model, the atom-site dipoles give the largest contribution to both the molecular quadrupole moment and the intermolecular interaction. The Journal of Chemical Physics...

  5. Synthesis, crystal structure and luminescent properties of lanthanide extended structure with asymmetrical dinuclear units based on 2-(methylthio)benzoic acid

    Energy Technology Data Exchange (ETDEWEB)

    Oliveira, Cristiane K.; Souza, Viviane P. de; Luz, Leonis L. da [Departamento de Química Fundamental, UFPE, 50.740-560 Recife, PE (Brazil); Menezes Vicenti, Juliano R. de [Escola de Química e Alimento, FURG, 96203-900 Rio Grande, RS (Brazil); Burrow, Robert A. [Departamento de Química, UFSM, 97105-900 Santa Maria, RS (Brazil); Severino Alves; Longo, Ricardo L. [Departamento de Química Fundamental, UFPE, 50.740-560 Recife, PE (Brazil); Malvestiti, Ivani, E-mail: ivani@ufpe.br [Departamento de Química Fundamental, UFPE, 50.740-560 Recife, PE (Brazil)

    2016-02-15

    The extended structures [Ln{sub 2}(L){sub 6}(OH{sub 2}){sub 4}] with L=2-(methylthio)benzoato (2-CH{sub 3}S–C{sub 6}H{sub 4}COO{sup −}) and Ln=Tb (1), Eu (2) and Gd (3) were successfully synthesized and characterized. The single crystal structure of compound 1 was determined and showed an extended structure made up of asymmetrical dinuclear units with the formula catena-poly[{Tb(H_2O)_4}-(μ-L-1κO:2κO'){sub 2}-{Tb(L-κO,O')_2}-(μ-L-1κO:2κO'){sub 2}]. In the molecule of 1, there are two distinct metal sites. The Tb atom in site 1 is bound to four coordinated water molecules and four oxygen atoms from four different benzoate ligands, two of which bridge to site 2 Tb atoms on one side and two to site 2 Tb atoms on the other side. The site 2 Tb atom is bound to four oxygen atoms from two chelating benzoate ligands and four oxygen atoms from four different benzoate ligands, two of which bridge to site 1 Tb atoms on one side and two to site 1 Tb atoms on the other side. The bridging benzoate ligands extend the framework in one-dimension with alternating site 1/site 2 Tb atoms. The luminescent properties of these asymmetric dinuclear extended structures are quite peculiar and showed a single emitting lanthanide center. The quantum yields of 1 (ca. 50–55%) is practically independent of the excitation energy, whereas those of 2 are vanishing small (<1%) when excited at the ligand states and become sizable (ca. 10–20%) upon excitation at the intra-4f manifold. To reconcile these experimental observations in conjunction with the spectral data for compounds 1 and 3, a strong interaction between the lanthanide emitting states at sites 1 and 2 was proposed. For compound 1, the numerical solutions of the rate equations provided evidences that when the transition rates between the emitting states at both sites are larger than the highest decaying rate of these states, the system becomes an effective single emitter. This establishes, for the first time

  6. Probing intermolecular protein-protein interactions in the calcium-sensing receptor homodimer using bioluminescence resonance energy transfer (BRET)

    DEFF Research Database (Denmark)

    Jensen, Anders A.; Hansen, Jakob L; Sheikh, Søren P

    2002-01-01

    -induced intermolecular movements in the CaR homodimer using the new bioluminescence resonance energy transfer technique, BRET2, which is based on the transference of energy from Renilla luciferase (Rluc) to the green fluorescent protein mutant GFP2. We tagged CaR with Rluc and GFP2 at different intracellular locations...

  7. Coiodação de alquenos com nucleófilos oxigenados: reações intermoleculares

    Directory of Open Access Journals (Sweden)

    Sanseverino Antonio Manzolillo

    2001-01-01

    Full Text Available A review on the electrophilic addition of iodine to alkenes in the presence of oxygen containing nucleophiles (cohalogenation reaction is presented. The intermolecular reactions are discussed with emphasis in methods of reaction and synthetic applications of the resulting vicinal iodo-functionalized products (iodohydrins, beta-iodoethers and beta-iodocarboxylates.

  8. Intermolecular rhodium-catalyzed [2 + 2 + 2] carbocyclization reactions of 1,6-enynes with symmetrical and unsymmetrical alkynes†

    Science.gov (United States)

    Andrew Evans, P.; Sawyer, James R.; Lai, Kwong Wah; Huffman, John C.

    2006-01-01

    The crossed intermolecular rhodium-catalyzed [2 + 2 + 2] carbocyclization of carbon and heteroatom tethered 1,6-enynes can be accomplished with symmetrical and unsymmetrical alkynes, to afford the corresponding bicyclohexadienes in an efficient and highly selective manner. PMID:16075089

  9. Synthesis of benzimidazoles by potassium tert-butoxide-promoted intermolecular cyclization reaction of 2-iodoanilines with nitriles.

    Science.gov (United States)

    Xiang, Shi-Kai; Tan, Wen; Zhang, Dong-Xue; Tian, Xian-Li; Feng, Chun; Wang, Bi-Qin; Zhao, Ke-Qing; Hu, Ping; Yang, Hua

    2013-11-14

    The synthesis of benzimidazoles by intermolecular cyclization reaction of 2-iodoanilines with nitriles has been developed. These reactions proceeded without the aid of any transition metals or ligands and just using KOBu(t) as the base. A variety of substituted benzimidazole derivatives can be synthesized by the approach.

  10. Effects of sodium salt types on the intermolecular interaction of sodium alginate/antarctic krill protein composite fibers.

    Science.gov (United States)

    Zhang, Rui; Guo, Jing; Liu, Yuanfa; Chen, Shuang; Zhang, Sen; Yu, Yue

    2018-06-01

    Sodium alginate (SA) and antarctic krill protein (AKP) were blended to fabricate the SA/AKP composite fibers by the conventional wet spinning method using 5% CaCl 2 as coagulation solution. The sodium salt was added to the SA/AKP solution to adjust the ionization degree and intermolecular interaction of composite system. The main purpose of this study is to investigate the influences of sodium salt types (NaCl, CH 3 COONa, Na 2 SO 4 ) on the intermolecular interaction of SA/AKP composite fibers. The intermolecular interaction, morphology, crystallinity, thermal stability and mechanical properties of SA/AKP composite fibers were analyzed by fourier transform infrared spectroscopy (FT-IR), scanning electron microscope (SEM), x-ray diffraction (XRD), thermogravimetric analysis (TGA). The results show that the types of sodium salt have obvious influences on the content of both β-sheet, intermolecular hydrogen bond, breaking strength and surface morphology in SA/AKP composite fibers, but have a negligible effect on the crystallinity and thermal stability. Copyright © 2018 Elsevier Ltd. All rights reserved.

  11. Intermolecular Interactions and Cooperative Effects from Electronic Structure Calculations: An Effective Means for Developing Interaction Potentials for Condensed Phase Simulations

    Energy Technology Data Exchange (ETDEWEB)

    Xantheas, Sotiris S.

    2004-05-01

    The modeling of the macroscopic properties of homogeneous and inhomogeneous systems via atomistic simulations such as molecular dynamics (MD) or Monte Carlo (MC) techniques is based on the accurate description of the relevant solvent-solute and solvent-solvent intermolecular interactions. The total energy (U) of an n-body molecular system can be formally written as [1,2,3

  12. Antiferromagnetic spin fluctuations in the heavy-fermion superconductor Ce2PdIn8

    Science.gov (United States)

    Tran, V. H.; Hillier, A. D.; Adroja, D. T.; Kaczorowski, D.

    2012-09-01

    Inelastic neutron scattering and muon spin relaxation/rotation (μSR) measurements were performed on the heavy-fermion superconductor Ce2PdIn8. The observed scaling of the imaginary part of the dynamical susceptibility χ''Tα∝f(ℏω/kBT) with α=3/2 revealed a non-Fermi liquid character of the normal state, being due to critical antiferromagnetic fluctuations near a T=0 quantum phase transition. The longitudinal-field μSR measurements indicated that superconductivity and antiferromagnetic spin fluctuations coexist in Ce2PdIn8 on a microscopic scale. The observed power-law temperature dependence of the magnetic penetration depth λ∝T3/2, deduced from the transverse-field μSR data, strongly confirms an unconventional superconductivity in this compound.

  13. Magnetic Anisotropy by Rashba Spin-Orbit Coupling in Antiferromagnetic Thin Films

    Science.gov (United States)

    Ieda, Jun'ichi; Barnes, Stewart E.; Maekawa, Sadamichi

    2018-05-01

    Magnetic anisotropy in an antiferromagnet (AFM) with inversion symmetry breaking (ISB) is investigated. The magnetic anisotropy energy (MAE) resulting from the Rashba spin-orbit and s-d type exchange interactions is determined for two different models of AFMs. The global ISB model, representing the effect of a surface, an interface, or a gating electric field, results in an easy-plane magnetic anisotropy. In contrast, for a local ISB model, i.e., for a noncentrosymmetric AFM, perpendicular magnetic anisotropy (PMA) arises. Both results differ from the ferromagnetic case, in which the result for PMA depends on the band structure and dimensionality. These MAE contributions play a key role in determining the direction of the Néel order parameter in antiferromagnetic nanostructures, and reflect the possibility of electrical-field control of the Néel vector.

  14. Electronic and optical properties of antiferromagnetic iron doped NiO - A first principles study

    Science.gov (United States)

    Petersen, John E.; Twagirayezu, Fidele; Scolfaro, Luisa M.; Borges, Pablo D.; Geerts, Wilhelmus J.

    2017-05-01

    Antiferromagnetic NiO is a candidate for next generation high-speed and scaled RRAM devices. Here, electronic and optical properties of antiferromagnetic NiO: Fe 25% in the rock salt structure are studied and compared to intrinsic NiO. From density of states and complex dielectric function analysis, the first optical transition is found to be at lower frequency than intrinsic NiO due to an Fe impurity level being the valence band maximum. The resulting effects on refractive index, reflectivity, absorption, optical conductivity and loss function for Fe-doped NiO are compared to those of intrinsic NiO, and notable differences are analyzed. The electronic component of the static dielectric constant of NiO: Fe 25% is calculated to be about 2% less than that of intrinsic NiO.

  15. Surface antiferromagnetism and incipient metal-insulator transition in strained manganite films

    KAUST Repository

    Cossu, Fabrizio; Colizzi, G.; Filippetti, A.; Fiorentini, Vincenzo; Schwingenschlö gl, Udo

    2013-01-01

    Using first-principles calculations, we show that the (001) surface of the ferromagnet La0.7Sr0.3MnO3 under an epitaxial compressive strain favors antiferromagnetic (AF) order in the surface layers, coexisting with ferromagnetic (FM) bulk order. Surface antiferromagnetism is accompanied by a very marked surface-related spectral pseudogap, signaling an incomplete metal-insulator transition at the surface. The different relaxation and rumpling of the MnO2 and LaO surface planes in the two competing magnetic phases cause distinct work-function changes, which are of potential diagnostic use. The AF phase is recognized as an extreme surface-assisted case of the combination of in-plane AF super-exchange and vertical FM double-exchange couplings that rules magnetism in manganites under in-plane compression.

  16. Quantum fluctuations in the competition among spin glass, antiferromagnetism and local pairing superconductivity

    International Nuclear Information System (INIS)

    Magalhaes, S.G.; Zimmer, F.M.; Kipper, C.J.; Calegari, E.J.

    2007-01-01

    The competition among spin glass (SG), antiferromagnetism (AF) and local pairing superconductivity (PAIR) is studied in a two-sublattice fermionic Ising SG model with a local BCS pairing interaction in the presence of a transverse magnetic field Γ. The spins in different sublattices interact with Gaussian random couplings with an antiferromagnetic mean. The problem is formulated in a Grassmann path integral formalism. The static ansatz and the replica symmetry are used to obtain the half-filling thermodynamic potential. The results are shown in phase diagrams that exhibit a complex transition line separating the PAIR phase from the others. This line is second order at high temperature which ends in a tricritical point. The presence of Γ affects deeply the transition lines

  17. Theory of the Interfacial Dzyaloshinskii-Moriya Interaction in Rashba Antiferromagnets

    Science.gov (United States)

    Qaiumzadeh, Alireza; Ado, Ivan A.; Duine, Rembert A.; Titov, Mikhail; Brataas, Arne

    2018-05-01

    In antiferromagnetic (AFM) thin films, broken inversion symmetry or coupling to adjacent heavy metals can induce Dzyaloshinskii-Moriya (DM) interactions. Knowledge of the DM parameters is essential for understanding and designing exotic spin structures, such as hedgehog Skyrmions and chiral Néel walls, which are attractive for use in novel information storage technologies. We introduce a framework for computing the DM interaction in two-dimensional Rashba antiferromagnets. Unlike in Rashba ferromagnets, the DM interaction is not suppressed even at low temperatures. The material parameters control both the strength and the sign of the interfacial DM interaction. Our results suggest a route toward controlling the DM interaction in AFM materials by means of doping and electric fields.

  18. Thermal conductivity of the vortex lattice state involving the antiferromagnetism around the core

    International Nuclear Information System (INIS)

    Takigawa, Mitsuaki; Ichioka, Masanori; Machida, Kazushige

    2004-01-01

    The thermal conductivity κ xx is the difference between higher and lower temperature regions, because the spatially-resolved thermal conductivity κ xx (r) is localized around the vortex core at lower temperature and delocalized at higher temperature. On one hand, much attention is focused on the spin and charge ordering around the vortex. When the antiferromagnetism appears around the core, the energy gap suppresses the density of states on the Fermi energy, and the zero-energy peak at the vortex core splits or vanishes. The κ xx under the Neel temperature is suppressed by the antiferromagnetism. We solve the Bogoliubov-de Gennes equation self-consistently by two-dimensional extended Hubbard model including the repulsive interaction U, and calculate the κ xx on the basis of the linear response theory. The picture of the spatial variation of the thermal conductivity κ(r) through the spin resolved local DOS well explains recent experiments

  19. Surface antiferromagnetism and incipient metal-insulator transition in strained manganite films

    KAUST Repository

    Cossu, Fabrizio

    2013-06-21

    Using first-principles calculations, we show that the (001) surface of the ferromagnet La0.7Sr0.3MnO3 under an epitaxial compressive strain favors antiferromagnetic (AF) order in the surface layers, coexisting with ferromagnetic (FM) bulk order. Surface antiferromagnetism is accompanied by a very marked surface-related spectral pseudogap, signaling an incomplete metal-insulator transition at the surface. The different relaxation and rumpling of the MnO2 and LaO surface planes in the two competing magnetic phases cause distinct work-function changes, which are of potential diagnostic use. The AF phase is recognized as an extreme surface-assisted case of the combination of in-plane AF super-exchange and vertical FM double-exchange couplings that rules magnetism in manganites under in-plane compression.

  20. Fe-induced enhancement of antiferromagnetic spin correlations in Mn2-xFexBO4

    Science.gov (United States)

    Kazak, N. V.; Platunov, M. S.; Knyazev, Yu. V.; Moshkina, E. M.; Gavrilkin, S. Yu.; Bayukov, O. A.; Gorev, M. V.; Pogoreltsev, E. I.; Zeer, G. M.; Zharkov, S. M.; Ovchinnikov, S. G.

    2018-04-01

    Fe substitution effect on the magnetic behavior of Mn2-xFexBO4 (x = 0.3, 0.5, 0.7) warwickites has been investigated combining Mössbauer spectroscopy, dc magnetization, ac magnetic susceptibility, and heat capacity measurements. The Fe3+ ions distribution over two crystallographic nonequivalent sites is studied. The Fe introduction breaks a long-range antiferromagnetic order and leads to onset of spin-glass ground state. The antiferromagnetic short-range-order spin correlations persist up to temperatures well above TSG reflecting in increasing deviations from the Curie-Weiss law, the reduced effective magnetic moment and "missing" entropy. The results are interpreted in the terms of the progressive increase of the frustration effect and the formation of spin-correlated regions.

  1. Two-magnon Raman scattering in a Mott-Hubbard antiferromagnet

    International Nuclear Information System (INIS)

    Basu, S.; Singh, A.

    1996-01-01

    A perturbation-theoretic diagrammatic scheme is developed for systematically studying the two-magnon Raman scattering in a Mott-Hubbard antiferromagnet. The fermionic structure of the magnon interaction vertex is obtained at order-1/N level in an inverse-degeneracy expansion, and the relevant two-magnon propagator is obtained by incorporating magnon interactions at a ladder-sum level. Evaluation of the magnon interaction vertex in the large-U limit yields a nearest-neighbor instantaneous interaction with interaction energy -J. Application of this approach to the intermediate-U regime, which is of relevance for cuprate antiferromagnets, is also discussed. Incorporating the zero-temperature magnon damping, which is estimated in terms of quantum spin fluctuations, the two-magnon Raman scattering intensity is evaluated and compared with experiments on La 2 CuO 4 . copyright 1996 The American Physical Society

  2. Dipolar Antiferromagnetism and Quantum Criticality in LiErF4

    International Nuclear Information System (INIS)

    Kraemer, Conradin; Nikseresht, Neda; Piatek, Julian; Tsyrulin, Nikolay; Piazza, Bastien; Kiefer, Klaus; Klemke, Bastian; Rosenbaum, Thomas; Aeppli, Gabriel; Gannarelli, Che; Prokes, Karel; Straessle, Thierry; Keller, Lukas; Zaharko, Oksana; Kraemer, Karl; Ronnow, Henrik

    2012-01-01

    Magnetism has been predicted to occur in systems in which dipolar interactions dominate exchange. We present neutron scattering, specific heat, and magnetic susceptibility data for LiErF 4 , establishing it as a model dipolar-coupled antiferromagnet with planar spin-anisotropy and a quantum phase transition in applied field H c# parallel# = 4.0 ± 0.1 kilo-oersteds. We discovered non-mean-field critical scaling for the classical phase transition at the antiferromagnetic transition temperature that is consistent with the two-dimensional XY/h 4 universality class; in accord with this, the quantum phase transition at H c exhibits three-dimensional classical behavior. The effective dimensional reduction may be a consequence of the intrinsic frustrated nature of the dipolar interaction, which strengthens the role of fluctuations.

  3. All-oxide-based synthetic antiferromagnets exhibiting layer-resolved magnetization reversal

    Science.gov (United States)

    Chen, Binbin; Xu, Haoran; Ma, Chao; Mattauch, Stefan; Lan, Da; Jin, Feng; Guo, Zhuang; Wan, Siyuan; Chen, Pingfan; Gao, Guanyin; Chen, Feng; Su, Yixi; Wu, Wenbin

    2017-07-01

    Synthesizing antiferromagnets with correlated oxides has been challenging, owing partly to the markedly degraded ferromagnetism of the magnetic layer at nanoscale thicknesses. Here we report on the engineering of an antiferromagnetic interlayer exchange coupling (AF-IEC) between ultrathin but ferromagnetic La2/3Ca1/3MnO3 layers across an insulating CaRu1/2Ti1/2O3 spacer. The layer-resolved magnetic switching leads to sharp steplike hysteresis loops with magnetization plateaus depending on the repetition number of the stacking bilayers. The magnetization configurations can be switched at moderate fields of hundreds of oersted. Moreover, the AF-IEC can also be realized with an alternative magnetic layer of La2/3Sr1/3MnO3 that possesses a Curie temperature near room temperature. The findings will add functionalities to devices with correlated-oxide interfaces.

  4. Breatherlike electromagnetic wave propagation in an antiferromagnetic medium with Dzyaloshinsky-Moriya interaction

    International Nuclear Information System (INIS)

    Kavitha, L.; Saravanan, M.; Srividya, B.; Gopi, D.

    2011-01-01

    We investigate the nature of propagation of electromagnetic waves (EMWs) in an antiferromagnetic medium with Dzyaloshinsky-Moriya (DM) interaction environment. The interplay of bilinear and DM exchange spin coupling with the magnetic field component of the EMW has been studied by solving Maxwell's equations coupled with a nonlinear spin equation for the magnetization of the medium. We made a nonuniform expansion of the magnetization and magnetic field along the direction of propagation of EMW, in the framework of reductive perturbation method, and the dynamics of the system is found to be governed by a generalized derivative nonlinear Schroedinger (DNLS) equation. We employ the Jacobi-elliptic function method to solve the DNLS equation, and the electromagnetic wave propagation in an antiferromagnetic medium is governed by the breatherlike spatially and temporally coherent localized modes under the influence of DM interaction parameter.

  5. Frustrated ground state in the metallic Ising antiferromagnet Nd2Ni2In

    Science.gov (United States)

    Sala, G.; Mašková, S.; Stone, M. B.

    2017-10-01

    We used inelastic neutron scattering measurements to examine the intermetallic Ising antiferromagnet Nd2Ni2In . The dynamical structure factor displays a spectrum with multiple crystal field excitations. These crystal field excitations consist of a set of four transitions covering a range of energies between 4 and 80 meV. The spectrum is very sensitive to the temperature, and we observed a softening and a shift in the energies above the transition temperature of the system. The analysis of the crystalline electric field scheme confirms the Ising nature of the spins and their orientation as proposed by previous studies. We characterized Nd2Ni2In as a large moment intermetallic antiferromagnet with the potential to support a geometrically frustrated Shastry-Sutherland lattice.

  6. Tunnelling anisotropic magnetoresistance due to antiferromagnetic CoO tunnel barriers

    Science.gov (United States)

    Wang, K.; Sanderink, J. G. M.; Bolhuis, T.; van der Wiel, W. G.; de Jong, M. P.

    2015-01-01

    A new approach in spintronics is based on spin-polarized charge transport phenomena governed by antiferromagnetic (AFM) materials. Recent studies have demonstrated the feasibility of this approach for AFM metals and semiconductors. We report tunneling anisotropic magnetoresistance (TAMR) due to the rotation of antiferromagnetic moments of an insulating CoO layer, incorporated into a tunnel junction consisting of sapphire(substrate)/fcc-Co/CoO/AlOx/Al. The ferromagnetic Co layer is exchange coupled to the AFM CoO layer and drives rotation of the AFM moments in an external magnetic field. The results may help pave the way towards the development of spintronic devices based on AFM insulators. PMID:26486931

  7. Evaluation of coupling terms between intra- and intermolecular vibrations in coarse-grained normal-mode analysis: Does a stronger acid make a stiffer hydrogen bond?

    Science.gov (United States)

    Houjou, Hirohiko

    2011-10-01

    Using theory of harmonic normal-mode vibration analysis, we developed a procedure for evaluating the anisotropic stiffness of intermolecular forces. Our scheme for coarse-graining of molecular motions is modified so as to account for intramolecular vibrations in addition to relative translational/rotational displacement. We applied this new analytical scheme to four carboxylic acid dimers, for which coupling between intra- and intermolecular vibrations is crucial for determining the apparent stiffness of the intermolecular double hydrogen bond. The apparent stiffness constant was analyzed on the basis of a conjunct spring model, which defines contributions from true intermolecular stiffness and molecular internal stiffness. Consequently, the true intermolecular stiffness was in the range of 43-48 N m-1 for all carboxylic acids studied, regardless of the molecules' acidity. We concluded that the difference in the apparent stiffness can be attributed to differences in the internal stiffness of the respective molecules.

  8. Dynamic magnetic behavior of the mixed spin (2, 5/2) Ising system with antiferromagnetic/antiferromagnetic interactions on a bilayer square lattice

    International Nuclear Information System (INIS)

    Ertaş Mehmet; Keskin Mustafa

    2013-01-01

    Using the mean-field theory and Glauber-type stochastic dynamics, we study the dynamic magnetic properties of the mixed spin (2, 5/2) Ising system for the antiferromagnetic/antiferromagnetic (AFM/AFM) interactions on the bilayer square lattice under a time varying (sinusoidal) magnetic field. The time dependence of average magnetizations and the thermal variation of the dynamic magnetizations are examined to calculate the dynamic phase diagrams. The dynamic phase diagrams are presented in the reduced temperature and magnetic field amplitude plane and the effects of interlayer coupling interaction on the critical behavior of the system are investigated. We also investigate the influence of the frequency and find that the system displays richer dynamic critical behavior for higher values of frequency than that of the lower values of it. We perform a comparison with the ferromagnetic/ferromagnetic (FM/FM) and AFM/FM interactions in order to see the effects of AFM/AFM interaction and observe that the system displays richer and more interesting dynamic critical behaviors for the AFM/AFM interaction than those for the FM/FM and AFM/FM interactions. (general)

  9. Steric Effects on the Binding of Phosphate and Polyphosphate Anions by Zinc(II) and Copper(II) Dinuclear Complexes of m-Xylyl-bis-cyclen.

    Science.gov (United States)

    Esteves, Catarina V; Esteban-Gómez, David; Platas-Iglesias, Carlos; Tripier, Raphaël; Delgado, Rita

    2018-05-11

    The triethylbenzene-bis-cyclen (cyclen = 1,4,7,10-tetraazacyclododecane) compound (tbmce) was designed with an imposed structural rigidity at the m-xylyl spacer to be compared to a less restrained and known parent compound (bmce). The framework of both compounds differs only in the substituents of the m-xylyl spacer. The study was centered in the differences observed in the acid-base reactions of both compounds, their copper(II) and zinc(II) complexation behaviors, as well as in the uptake of phosphate and polyphosphate anions (HPPi 3- , ATP 4- , ADP 3- , AMP 2- , PhPO 4 2- , and HPO 4 2- ). On the one hand, the acid-base reactions showed lower values for the third and fourth protonation constants of tbmce than for bmce, suggesting that the ethyl groups of the spacer in tbmce force the two cyclen units to more conformational restricted positions. On the other hand, the stability constant values for copper(II) and zinc(II) complexes revealed that bmce is a better chelator than tbmce pointing out to additional conformational restraints imposed by the triethylbenzene spacer. The binding studies of phosphates by the dinuclear copper(II) and zinc(II) complexes showed much smaller effective association constants for the dicopper complexes. Single-crystal X-ray and computational (density functional theory) studies suggest that anion binding promotes the formation of tetranuclear entities in which anions are bridging the metal centers. Our studies also revealed the dinuclear zinc(II) complex of bmce as a promising receptor for phosphate anions, with the largest effective association constant of 5.94 log units being observed for the formation of [Zn 2 bmce(HPPi)] + . Accordingly, a colorimetric study via an indicator displacement assay to detect phosphates in aqueous solution found that the [Zn 2 bmce] 4+ complex acts as the best receptor for pyrophosphate displaying a detection limit of 2.5 nM by changes visible to naked eye.

  10. Comparison of the Magnetic Anisotropy and Spin Relaxation Phenomenon of Dinuclear Terbium(III) Phthalocyaninato Single-Molecule Magnets Using the Geometric Spin Arrangement.

    Science.gov (United States)

    Morita, Takaumi; Damjanović, Marko; Katoh, Keiichi; Kitagawa, Yasutaka; Yasuda, Nobuhiro; Lan, Yanhua; Wernsdorfer, Wolfgang; Breedlove, Brian K; Enders, Markus; Yamashita, Masahiro

    2018-02-28

    Herein we report the synthesis and characterization of a dinuclear Tb III single-molecule magnet (SMM) with two [TbPc 2 ] 0 units connected via a fused-phthalocyaninato ligand. The stable and robust complex [(obPc)Tb(Fused-Pc)Tb(obPc)] (1) was characterized by using synchrotron radiation measurements and other spectroscopic techniques (ESI-MS, FT-IR, UV). The magnetic couplings between the Tb III ions and the two π radicals present in 1 were explored by means of density functional theory (DFT). Direct and alternating current magnetic susceptibility measurements were conducted on magnetically diluted and nondiluted samples of 1, indicating this compound to be an SMM with improved properties compared to those of the well-known [TbPc 2 ] -/0/+ and the axially symmetric dinuclear Tb III phthalocyaninato triple-decker complex (Tb 2 (obPc) 3 ). Assuming that the probability of quantum tunneling of the magnetization (QTM) occurring in one TbPc 2 unit is P QTM , the probability of QTM simultaneously occurring in 1 is P QTM 2 , meaning that QTM is effectively suppressed. Furthermore, nondiluted samples of 1 underwent slow magnetic relaxation times (τ ≈ 1000 s at 0.1 K), and the blocking temperature (T B ) was determined to be ca. 16 K with an energy barrier for spin reversal (U eff ) of 588 cm -1 (847 K) due to D 4d geometry and weak inter- and intramolecular magnetic interactions as an exchange bias (H bias ), reducing QTM. Four hyperfine steps were observed by micro-SQUID measurement. Furthermore, solution NMR measurements (one-dimensional, two-dimensional, and dynamic) were done on 1, which led to the determination of the high rotation barrier (83 ± 10 kJ/mol) of the obPc ligand. A comparison with previously reported Tb III triple-decker compounds shows that ambient temperature NMR measurements can indicate improvements in the design of coordination environments for SMMs. A large U eff causes strong uniaxial magnetic anisotropy in 1, leading to a χ ax value (1.39

  11. On the equivalence of dilute antiferromagnets and ferromagnets in random external fields: Curie-Weiss models

    International Nuclear Information System (INIS)

    Perez, J.F.; Pontin, L.F.; Segundo, J.A.B.

    1985-01-01

    Using a method proposed by van Hemmen the free energy of the Curie-Weiss version of the site-dilute antiferromagnetic Ising model is computed, in the presence of an uniform magnetic field. The solution displays an exact correspondence between this model and the Curie-Weiss version of the Ising model in the presence of a random magnetic field. The phase diagrams are discussed and a tricritical point is shown to exist. (Author) [pt

  12. Two-dimensional Potts antiferromagnets with a phase transition at arbitrarily large q

    Czech Academy of Sciences Publication Activity Database

    Huang, Y.; Chen, K.; Deng, Y.; Jacobsen, J. L.; Kotecký, R.; Salas, J.; Sokal, Alan D.; Swart, Jan M.

    2013-01-01

    Roč. 87, Č. 1 (2013), 12136-1-12136-5 ISSN 1539-3755 R&D Projects: GA ČR GAP201/12/2613 Institutional support: RVO:67985556 Keywords : Monte Carlo simulation * two-dimensional lattices * q-state Potts Subject RIV: BE - Theoretical Physics Impact factor: 2.326, year: 2013 http://library.utia.cas.cz/separaty/2013/SI/swart-two-dimensional potts antiferromagnets with a phase transition at arbitrarily large q.pdf

  13. Adiabatic demagnetization of the antiferromagnetic spin-1/2 Heisenberg hexagonal cluster

    International Nuclear Information System (INIS)

    Deb, Moumita; Ghosh, Asim Kumar

    2016-01-01

    Exact analytic expressions of eigenvalues of the antiferromagnetic spin-1/2 Heisenberg hexagon in the presence of uniform magnetic field have been obtained. Magnetization process, nature of isentrops and properties of magneto caloric effect in terms of adiabatic demagnetization have been investigated. Theoretical results have been used to study the magneto caloric effect of the spin-1/2 Heisenberg hexagonal compound Cu_3WO_6.

  14. Antiferromagnetic Ising model decorated with D-vector spins: Transversal and longitudinal local fields effects

    International Nuclear Information System (INIS)

    Vasconcelos Dos Santos, R.J.; Coutinho, S.

    1995-01-01

    The effect of a local field acting on decorating classical D-vector bond spins of an antiferromagnetic Ising model on the square lattice is studied for both the annealed isotropic and the axial decorated cases. In both models the effect on the phase diagrams of the transversal and the longitudinal components of the local field acting on the decorating spins are fully analyzed and discussed

  15. Magnetic hysteresis and domain wall dynamics in single chain magnets with antiferromagnetic interchain coupling

    Energy Technology Data Exchange (ETDEWEB)

    Bukharov, A A; Ovchinnikov, A S; Baranov, N V [Department of Physics, Ural State University, Ekaterinburg, 620083 (Russian Federation); Inoue, K [Institute for Advanced Materials Research, Hiroshima University, Hiroshima (Japan)

    2010-11-03

    Using Monte Carlo simulations we investigate magnetic hysteresis in two- and three-dimensional systems of weakly antiferromagnetically coupled spin chains based on a scenario of domain wall (kink) motion within the chains. By adapting the model of walkers to simulate the domain wall dynamics and using the Ising-like dipole-dipole model, we study the effects of interchain coupling, temperature and anisotropy axis direction on hysteresis curves.

  16. Control of antiferromagnetic spin axis orientation in bilayer Fe/CuMnAs films

    Czech Academy of Sciences Publication Activity Database

    Wadley, P.; Edmonds, K. W.; Shahedkhah, M.R.; Campion, R. P.; Gallagher, B. L.; Železný, Jakub; Kuneš, Jan; Novák, Vít; Jungwirth, Tomáš; Saidl, Vít; Němec, P.; Maccherozzi, F.; Dhesi, S.S.

    2017-01-01

    Roč. 7, Sep (2017), 1-6, č. článku 11147. ISSN 2045-2322 R&D Projects: GA MŠk LM2015087; GA ČR GB14-37427G Institutional support: RVO:68378271 Keywords : antiferromagnetic spintronics * exchange coupling Subject RIV: BM - Solid Matter Physics ; Magnetism OBOR OECD: Condensed matter physics (including formerly solid state physics, supercond.) Impact factor: 4.259, year: 2016

  17. Multiple-stable anisotropic magnetoresistance memory in antiferromagnetic MnTe

    Czech Academy of Sciences Publication Activity Database

    Kriegner, D.; Výborný, Karel; Olejník, Kamil; Reichlová, Helena; Novák, Vít; Martí, Xavier; Gazquez, J.; Saidl, V.; Němec, P.; Volobuev, V.V.; Springholz, G.; Holý, V.; Jungwirth, Tomáš

    2016-01-01

    Roč. 7, Jun (2016), 1-7, č. článku 11623. ISSN 2041-1723 R&D Projects: GA ČR GA15-13436S; GA MŠk(CZ) LM2011026; GA ČR GB14-37427G EU Projects: European Commission(XE) 268066 - 0MSPIN Institutional support: RVO:68378271 Keywords : antiferromagnets * spintronics * anisotropic magnetoresistance Subject RIV: BM - Solid Matter Physics ; Magnetism Impact factor: 12.124, year: 2016

  18. Cluster-Bethe-Lattice study of a planar antiferromagnet: Rb2NiF4

    International Nuclear Information System (INIS)

    Cruz, G.A.C. de la; Silva, C.E.T.G. da

    1979-01-01

    A discussion of the Cluster-Bethe-Lattice method is presented for a planar antiferromagnet for which the hamiltonian parameters are known and the one-magnon density of states may be computed exactly. All the square clusters of 1 to 121 atoms are studied both connected to and isolated from the Bethe lattices. It is shown that, even for the largest cluster treated, the approximation is still far from the exact result. It is discussed the limitations of the method [pt

  19. High antiferromagnetic domain wall velocity induced by Néel spin-orbit torques

    Czech Academy of Sciences Publication Activity Database

    Gomonay, O.; Jungwirth, Tomáš; Sinova, Jairo

    2016-01-01

    Roč. 117, č. 1 (2016), 1-5, č. článku 017202. ISSN 0031-9007 R&D Projects: GA MŠk(CZ) LM2011026; GA ČR GB14-37427G EU Projects: European Commission(XE) 268066 - 0MSPIN Institutional support: RVO:68378271 Keywords : spintronics * domain walls * antiferromagnets Subject RIV: BM - Solid Matter Physics ; Magnetism Impact factor: 8.462, year: 2016

  20. Antiferromagnetism of nuclear matter in the model with effective Gogny interaction

    International Nuclear Information System (INIS)

    Isayev, A.A.; Yang, J.

    2006-01-01

    The possibility of ferromagnetic (FM) antiferromagnetic (AFM) phase transitions in symmetric nuclear matter is analyzed within the framework of a Fermi-liquid theory with the effective Gogny interaction. It is shown that at some critical density nuclear matter undergoes a phase transition to the AFM spin state. The self-consistent equations of spin-polarized nuclear matter have no solutions corresponding to FM spin ordering and, hence, the FM transition does not appear. The AFM spin state properties are investigated [ru

  1. Pressure induced superconductivity in the antiferromagnetic Dirac material BaMnBi2

    OpenAIRE

    Huimin Chen; Lin Li; Qinqing Zhu; Jinhu Yang; Bin Chen; Qianhui Mao; Jianhua Du; Hangdong Wang; Minghu Fang

    2017-01-01

    The so-called Dirac materials such as graphene and topological insulators are a new class of matter different from conventional metals and (doped) semiconductors. Superconductivity induced by doing or applying pressure in these systems may be unconventional, or host mysterious Majorana fermions. Here, we report a successfully observation of pressure-induced superconductivity in an antiferromagnetic Dirac material BaMnBi2 with T c of ~4?K at 2.6?GPa. Both the higher upper critical field, ? 0 H...

  2. Photo-induced antiferromagnetic interlayer coupling in Fe superlattices with iron silicide spacers

    Energy Technology Data Exchange (ETDEWEB)

    Mattson, J.E.; Fullerton, E.E.; Kumar, S.; Lee, S.R.; Sowers, C.H.; Grimsditch, M.; Bader, S.D. [Argonne National Lab., IL (United States); Parker, F.T. [California Univ., San Diego, La Jolla, CA (United States). Center for Magnetic Recording Research

    1993-09-01

    Sputtered Fe/FeSi films possessing antiferromagnetic (AF) interlayer coupling at room temperature develop ferromagnetic remanence when cooled below 100K, but the AF coupling can be restored at low temperature by exposure to visible light of sufficient intensity (>10 mW/mm{sup 2}). We attribute these effects to charge carriers in the FeSi spacer layer which, when thermally or photo-generated, are capable of communicating spin information between the Fe layers.

  3. su(1,2) Algebraic Structure of XYZ Antiferromagnetic Model in Linear Spin-Wave Frame

    International Nuclear Information System (INIS)

    Jin Shuo; Xie Binghao; Yu Zhaoxian; Hou Jingmin

    2008-01-01

    The XYZ antiferromagnetic model in linear spin-wave frame is shown explicitly to have an su(1,2) algebraic structure: the Hamiltonian can be written as a linear function of the su(1,2) algebra generators. Based on it, the energy eigenvalues are obtained by making use of the similar transformations, and the algebraic diagonalization method is investigated. Some numerical solutions are given, and the results indicate that only one group solution could be accepted in physics

  4. Critical phase for the antiferromagnetic Z(5) model on a square lattice

    International Nuclear Information System (INIS)

    Baltar, V.L.; Carneiro, G.M.; Pol, M.E.; Zagury, N.

    1983-04-01

    The existence of a critical phase for the antiferromagnetic Z(5) model on a square lattice is suggested based on results of Monte Carlo (MC) simulations and of Migdal Kadanoff Renormalization Group calculations (MKRG). The MKRG simulates a line of fixed points which it is interpreted as the locus of attraction of a critical phase. The MC simulations are compatible with this interpretation. (Author) [pt

  5. Susceptibility and specific heat of the Heisenberg antiferromagnet on the Kagome lattice

    International Nuclear Information System (INIS)

    Bernhard, B.H.; Canals, B.; Lacroix, C.

    2001-01-01

    The dynamic susceptibility of the S=((1)/(2)) Heisenberg antiferromagnet is calculated on the Kagome lattice by means of a Green's function decoupling scheme. The spin-spin correlation functions decrease exponentially with distance. The specific heat exhibits a single-peak structure with a T 2 dependence at low temperature and the correct high-temperature behaviour. The calculated total change in entropy indicates a ground-state entropy of 0.46 ln 2

  6. A critical scattering study of the helical antiferromagnets Ho and Dy

    International Nuclear Information System (INIS)

    Gaulin, B.D.; Hagen, M.; Child, H.R.

    1988-01-01

    We have measured the frequency integrated magnetic critical scattering of neutrons from paramagnetic Dy and Ho. Analysis of these data show the paramagnetic to helical antiferromagnetic phase transitions are characterized by the critical exponents ν = 0.57 +- 0.05 and γ = 1.05 = +- .07 for Dy and ν = 0.57 +- .04 and γ = 1.14 = +- .10 for Ho. 3 refs., 2 figs., 1 tab

  7. Wave function, spectrum and effective mass of holes in 2 D quantum antiferromagnet

    Science.gov (United States)

    Su, Zhao-bin; Ll, Yan-min; Lai, Wu-yan; Yu, Lu

    1989-12-01

    A new quantum Bogoliubov-de Gennes (BdeG) formalism is developed to study the self-consistent motion of holes on an quantum antiferromagnetic (QAFM) background within the generalized t- J model. The local distortion of spin configurations and the renormalization of the hole motion due to virtual excitations of the distorted spin background are treated on an equal footing. The hole wave function and its spectrum, as well as the effective mass for a propagating hole are calculated explicitly.

  8. Skyrmion dynamics in single-hole Neel ordered doped two-dimensional antiferromagnets with arbitrary spin

    International Nuclear Information System (INIS)

    Moura, A.R.; Pereira, A.R.; Moura-Melo, W.A.; Pires, A.S.T.

    2008-01-01

    We develop an effective theory to study the skyrmion dynamics in the presence of a hole (removed spins from the lattice) in Neel ordered two-dimensional antiferromagnets with arbitrary spin value S. The general equation of motion for the 'mass center' of this structure is obtained. The frequency of small amplitude oscillations of pinned skyrmions around the defect center is calculated. It is proportional to the hole size and inversely proportional to the square of the skyrmion size

  9. Phase transition induced for external field in tree-dimensional isotropic Heisenberg antiferromagnet

    OpenAIRE

    Neto, Minos A.; Viana, J. Roberto; Salmon, Octavio D. R.; Filho, E. Bublitz; de Sousa, J. Ricardo

    2017-01-01

    In this paper, we report mean-field and effective-field renormalization group calculations on the isotropic Heisenberg antiferromagnetic model under a longitudinal magnetic field. As is already known, these methods, denoted by MFRG and EFRG, are based on the comparison of two clusters of different sizes, each of them trying to mimic certain Bravais lattice. Our attention has been on the obtantion of the critical frontier in the plane of temperature versus magnetic field, for the simple cubic ...

  10. Energy of the amplitude mode in the bicubic antiferromagnet: Series expansion results

    Science.gov (United States)

    Oitmaa, J.

    2018-05-01

    Series expansion methods are used to study the quantum critical behavior of the bicubic spin-1/2 antiferromagnet. Excitation energies are computed throughout the Brillouin zone, for both the Néel and dimer phases. We compute the energy of the amplitude/Higgs mode and show that it becomes degenerate with the magnon modes at the quantum critical point, as expected on general symmetry grounds.

  11. Entropy-driven phase transition in low-temperature antiferromagnetic Potts models

    Czech Academy of Sciences Publication Activity Database

    Kotecký, R.; Sokal, A.D.; Swart, Jan M.

    2014-01-01

    Roč. 330, č. 3 (2014), s. 1339-1394 ISSN 0010-3616 R&D Projects: GA ČR GA201/09/1931; GA ČR GAP201/12/2613 Institutional support: RVO:67985556 Keywords : Antiferromagnetic Potts model * proper coloring * plane quadrangulation * phase transition * diced lattice Subject RIV: BA - General Mathematics Impact factor: 2.086, year: 2014 http://library.utia.cas.cz/separaty/2014/SI/swart-0429507.pdf

  12. Antiferromagnetic CuMnAs multi-level memory cell with microelectronic compatibility

    Czech Academy of Sciences Publication Activity Database

    Olejník, Kamil; Schuler, V.; Martí, Xavier; Novák, Vít; Kašpar, Zdeněk; Wadley, P.; Campion, R. P.; Edmonds, K. W.; Gallagher, B. L.; Garces, J.; Baumgartner, M.; Gambardella, P.; Jungwirth, Tomáš

    2017-01-01

    Roč. 8, May (2017), 1-7, č. článku 15434. ISSN 2041-1723 R&D Projects: GA MŠk LM2015087; GA ČR GB14-37427G EU Projects: European Commission(XE) 268066 - 0MSPIN Institutional support: RVO:68378271 Keywords : spintronics * antiferromagnets Subject RIV: BM - Solid Matter Physics ; Magnetism OBOR OECD: Condensed matter physics (including formerly solid state physics, supercond.) Impact factor: 12.124, year: 2016

  13. Optical determination of the Neel vector in a CuMnAs thin-film antiferromagnet

    Czech Academy of Sciences Publication Activity Database

    Saidl, Vít; Němec, P.; Wadley, P.; Hills, V.; Campion, R. P.; Novák, Vít; Edmonds, K. W.; Maccherozzi, F.; Dhesi, S.S.; Gallagher, B. L.; Trojánek, F.; Kuneš, Jan; Železný, Jakub; Malý, P.; Jungwirth, Tomáš

    2017-01-01

    Roč. 11, č. 2 (2017), s. 91-96 ISSN 1749-4885 R&D Projects: GA MŠk LM2015087; GA ČR GB14-37427G EU Projects: European Commission(XE) 268066 - 0MSPIN Institutional support: RVO:68378271 Keywords : magneto-optics * spintronics * antiferromagnets Subject RIV: BH - Optics, Masers, Lasers OBOR OECD: Optics (including laser optics and quantum optics) Impact factor: 37.852, year: 2016

  14. Low-temperature spin transport in a S = 1 one-dimensional antiferromagnet

    International Nuclear Information System (INIS)

    Pires, A S T; Lima, L S

    2009-01-01

    We study spin transport in the insulating antiferromagnet with S = 1 in one dimension. The spin conductivity is calculated, at zero temperature, using a modified spin wave theory and the Kubo formalism, within the ladder approximation. Two-magnon processes provide the dominant contribution to the spin conductivity. At finite temperature, free magnons are activated, and turn the system into a perfect spin conductor, i.e., the spin conductivity has a Drude form with infinite scattering time.

  15. Electrical measurement of antiferromagnetic moments in exchange-coupled IrMn/NiFe stacks

    Czech Academy of Sciences Publication Activity Database

    Martí, X.; Park, B.G.; Wunderlich, Joerg; Reichlová, Helena; Kurosaki, Y.; Yamada, M.; Yamamoto, H.; Nishide, A.; Hayakawa, J.; Takahashi, H.; Jungwirth, Tomáš

    2012-01-01

    Roč. 108, č. 1 (2012), , , "017201-1"-"017201-4" ISSN 0031-9007 EU Projects: European Commission(XE) 268066 - 0MSPIN Grant - others:AV ČR(CZ) AP0801 Program:Akademická prémie - Praemium Academiae Institutional research plan: CEZ:AV0Z10100521 Keywords : tunneling magnetoresistance * antiferromagnetic spintronics * exchange bias Subject RIV: BM - Solid Matter Physics ; Magnetism Impact factor: 7.943, year: 2012

  16. Enhanced exchange bias fields for CoO/Co bilayers: influence of antiferromagnetic grains and mechanisms

    Energy Technology Data Exchange (ETDEWEB)

    Chang, Cheng-Hsun-Tony; Chang, Shin-Chen [Department of Physics, National Taiwan Normal University, Taipei 116, Taiwan (China); Tsay, Jyh-Shen, E-mail: jstsay@phy.ntnu.edu.tw [Department of Physics, National Taiwan Normal University, Taipei 116, Taiwan (China); Yao, Yeong-Der [Institute of Physics, Academia Sinica, Nankang, Taipei 11529, Taiwan (China)

    2017-05-31

    Highlights: • An antiferromagnetic grain model on exchange bias phenomena is proposed. • Grain size and grain density are considered. • For smaller grain size, the dependence of t{sub CoO} on T{sub B} showed a less pronounced variation. • An increased grain density is responsible for the enhancement in the exchange bias fields. - Abstract: The emergence and optimization of devices that can be applied to spintronics have attracted considerable interest, and both experimental and theoretical approaches have been used in studies of exchange bias phenomena. A survey of the literature indicates that great efforts have been devoted to improving exchange bias fields, while only limited attempts have been made to control the temperature dependence of exchange bias. In this study, the influence of antiferromagnetic grains on exchange bias phenomena in CoO/Co bilayers on a semiconductor surface was investigated. Based on an antiferromagnetic grain model, a correlation between grain size, grain density, blocking temperature, and the exchange bias field was established. For crystallites with a smaller median diameter, the dependence of the thickness of the CoO layer on blocking temperature showed a less pronounced variation. This is due to the larger thermal agitation of the atomic spin moments in the grain, which causes a weaker exchange coupling between atomic spin moments. The enhanced density of antiferromagnetic/ferromagnetic pinning sites resulting from an increased grain density is responsible for the enhancement in the exchange bias fields. The results reported herein provide insights into our knowledge related to controlling the temperature dependence of exchange bias and related mechanisms.

  17. Relativistic Néel-order fields induced by electrical current in antiferromagnets

    Czech Academy of Sciences Publication Activity Database

    Železný, Jakub; Gao, H.; Výborný, Karel; Zemen, Jan; Mašek, Jan; Manchon, A.; Wunderlich, Joerg; Sinova, Jairo; Jungwirth, Tomáš

    2014-01-01

    Roč. 113, č. 15 (2014), , "157201-1"-"157201-5" ISSN 0031-9007 R&D Projects: GA MŠk(CZ) LM2011026; GA ČR GB14-37427G EU Projects: European Commission(XE) 268066 - 0MSPIN Institutional support: RVO:68378271 Keywords : spintronics * antiferromagnets * current induced switching Subject RIV: BM - Solid Matter Physics ; Magnetism Impact factor: 7.512, year: 2014

  18. Canted antiferromagnetic and optical properties of nanostructures of Mn2O3 prepared by hydrothermal synthesis

    International Nuclear Information System (INIS)

    Javed, Qurat-ul-ain; Feng-Ping Wang; Rafique, M. Yasir; Toufiq, Arbab Mohammad; Iqbal, M. Zubair

    2012-01-01

    We have reported new magnetic and optical properties of Mn 2 O 3 nanostructures. The nanostructures have been synthesized by the hydrothermal method combined with the adjustment of pH values in the reaction system. The particular characteristics of the nanostructures have been analyzed by employing X-Ray diffraction (XRD), scanning electron microscopy (SEM), energy dispersive X-ray (EDX) analysis, transmission electron microscopy (TEM), high resolution transmission electron microscopy (HRTEM), Raman spectroscopy (RS), UV—visible spectroscopy, and the vibrating sample magnetometer (VSM). Structural investigation manifests that the synthesized Mn 2 O 3 nanostructures are orthorhombic crystal. Magnetic investigation indicates that the Mn 2 O 3 nanostructures are antiferromagnetic and the antiferromagnetic transition temperature is at T N = 83 K. Furthermore, the Mn 2 O 3 nanostructures possess canted antiferromagnetic order below the Neel temperature due to spin frustration, resulting in hysteresis with large coercivity (1580 Oe) and remnant magnetization (1.52 emu/g). The UV—visible spectrophotometry was used to determine the transmittance behaviour of Mn 2 O 3 nanostructures. A direct optical band gap of 1.2 eV was acquired by using the Davis—Mott model. The UV—visible spectrum indicates that the absorption is prominent in the visible region, and transparency is more than 80% in the UV region

  19. Nonlocally sensing the magnetic states of nanoscale antiferromagnets with an atomic spin sensor.

    Science.gov (United States)

    Yan, Shichao; Malavolti, Luigi; Burgess, Jacob A J; Droghetti, Andrea; Rubio, Angel; Loth, Sebastian

    2017-05-01

    The ability to sense the magnetic state of individual magnetic nano-objects is a key capability for powerful applications ranging from readout of ultradense magnetic memory to the measurement of spins in complex structures with nanometer precision. Magnetic nano-objects require extremely sensitive sensors and detection methods. We create an atomic spin sensor consisting of three Fe atoms and show that it can detect nanoscale antiferromagnets through minute, surface-mediated magnetic interaction. Coupling, even to an object with no net spin and having vanishing dipolar stray field, modifies the transition matrix element between two spin states of the Fe atom-based spin sensor that changes the sensor's spin relaxation time. The sensor can detect nanoscale antiferromagnets at up to a 3-nm distance and achieves an energy resolution of 10 μeV, surpassing the thermal limit of conventional scanning probe spectroscopy. This scheme permits simultaneous sensing of multiple antiferromagnets with a single-spin sensor integrated onto the surface.

  20. Antiferromagnetism and its origin in iron-based superconductors (Review Article)

    International Nuclear Information System (INIS)

    Ding, Ming-Cui; Zhang, Yu-Zhong; Lin, Hai-Qing

    2014-01-01

    In iron-based superconductors, unravelling the origin of the antiferromagnetism is a crucial step towards understanding the high-T c superconductivity as it is widely believed that the magnetic fluctuations play important roles in the formation of the Cooper pairs. Therefore, in this paper, we will briefly review experimental results related to the antiferromagnetic state in iron-based superconductors and focus on a review of the theoretical investigations which show applicability of the itinerant scenario to the observed antiferromagnetism and corresponding phase transitions in various families of the iron-based superconductors. A proposal of coupling between frustrated and un frustrated bands for understanding the reduced magnetic moment typically observed in iron pnictides is also reviewed. While all the above theoretical investigations do not rule out a possible existence of localized electrons in iron-based superconductors, these results strongly indicate a close relation between itinerant electrons and the magnetically ordered state and point out the importance of taking into account the orbital degrees of freedom.