Modeling Alkyl p-Methoxy Cinnamate (APMC) as UV absorber based on electronic transition using semiempirical quantum mechanics ZINDO/s calculation

Science.gov (United States)

Salmahaminati; Azis, Muhlas Abdul; Purwiandono, Gani; Arsyik Kurniawan, Muhammad; Rubiyanto, Dwiarso; Darmawan, Arif

2017-11-01

In this research, modeling several alkyl p-methoxy cinnamate (APMC) based on electronic transition by using semiempirical mechanical quantum ZINDO/s calculation is performed. Alkyl cinnamates of C1 (methyl) up to C7 (heptyl) homolog with 1-5 example structures of each homolog are used as materials. Quantum chemistry-package software Hyperchem 8.0 is used to simulate the drawing of the structure, geometry optimization by a semiempirical Austin Model 1 algorithm and single point calculation employing a semiempirical ZINDO/s technique. ZINDO/s calculations use a defined criteria that singly excited -Configuration Interaction (CI) where a gap of HOMO-LUMO energy transition and maximum degeneracy level are 7 and 2, respectively. Moreover, analysis of the theoretical spectra is focused on the UV-B (290-320 nm) and UV-C (200-290 nm) area. The results show that modeling of the compound can be used to predict the type of UV protection activity depends on the electronic transition in the UV area. Modification of the alkyl homolog relatively does not change the value of wavelength absorption to indicate the UV protection activity. Alkyl cinnamate compounds are predicted as UV-B and UV-C sunscreen.

Pressure dependence of optical transitions in In0.15Ga0.85N/GaN multiple quantum wells

International Nuclear Information System (INIS)

Shan, W.; Ager, J.W. III; Walukiewicz, W.; Haller, E.E.; McCluskey, M.D.; Johnson, N.M.; Bour, D.P.

1998-01-01

The effects of hydrostatic pressure on optical transitions in In 0.15 Ga 0.85 N/GaN multiple quantum wells (MQW close-quote s) have been studied. The optical transition associated with confined electron and hole states in the MQW close-quote s was found to shift linearly to higher energy with pressure but exhibit a significantly weaker pressure dependence compared to bulklike thick epitaxial-layer samples. Similar pressure coefficients obtained by both photomodulation and photoluminescence measurements rule out the possibility of the transition involving localized states deep in the band gap. We found that the difference in the compressibility of In x Ga 1-x N and GaN induces a tensile strain in the compressively strained In x Ga 1-x N well layers, partially compensating the externally applied hydrostatic pressure. This mechanical effect is primarily responsible for the smaller pressure dependence of the optical transitions in the In x Ga 1-x N/GaN MQW close-quote s. In addition, the pressure-dependent measurements allow us to identify a spectral feature observed at an energy below the GaN band gap. We conclude that this feature is due to transitions from ionized Mg acceptor states to the conduction band in the p-type GaN cladding layer rather than a confined transition in the MQW close-quote s. copyright 1998 The American Physical Society

Electronic structure of transition metal dichalcogenides PdTe2 and Cu0.05PdTe2 superconductors obtained by angle-resolved photoemission spectroscopy

International Nuclear Information System (INIS)

Liu Yan; Zhao Jian-Zhou; Yu Li; Hu Cheng; Liu De-Fa; Peng Ying-Ying; Xie Zhuo-Jin; He Jun-Feng; Chen Chao-Yu; Feng Ya; Yi He-Mian; Liu Xu; Zhao Lin; He Shao-Long; Liu Guo-Dong; Dong Xiao-Li; Zhang Jun; Lin Cheng-Tian; Chen Chuang-Tian; Xu Zu-Yan

2015-01-01

The layered transition metal chalcogenides have been a fertile land in solid state physics for many decades. Various MX 2 -type transition metal dichalcogenides, such as WTe 2 , IrTe 2 , and MoS 2 , have triggered great attention recently, either for the discovery of novel phenomena or some extreme or exotic physical properties, or for their potential applications. PdTe 2 is a superconductor in the class of transition metal dichalcogenides, and superconductivity is enhanced in its Cu-intercalated form, Cu 0.05 PdTe 2 . It is important to study the electronic structures of PdTe 2 and its intercalated form in order to explore for new phenomena and physical properties and understand the related superconductivity enhancement mechanism. Here we report systematic high resolution angle-resolved photoemission (ARPES) studies on PdTe 2 and Cu 0.05 PdTe 2 single crystals, combined with the band structure calculations. We present in detail for the first time the complex multi-band Fermi surface topology and densely-arranged band structure of these compounds. By carefully examining the electronic structures of the two systems, we find that Cu-intercalation in PdTe 2 results in electron-doping, which causes the band structure to shift downwards by nearly 16 meV in Cu 0.05 PdTe 2 . Our results lay a foundation for further exploration and investigation on PdTe 2 and related superconductors. (rapid communication)

S1(1A1)<--S0(1A1) transition of benzo[g,h,i]perylene in supersonic jets and rare gas matrices.

Science.gov (United States)

Rouillé, G; Arold, M; Staicu, A; Krasnokutski, S; Huisken, F; Henning, Th; Tan, X; Salama, F

2007-05-07

The study of the S1(1A1)argon matrices. The comparison of the redshifts determined for either transition reveals that the polarizability of BghiP is larger in its S2 than in its S1 state. Bandwidths of 2.7 cm-1 measured in supersonic jets, which provide conditions relevant for astrophysics, are similar to those of most diffuse interstellar bands. The electronic transitions of BghiP are found to lie outside the ranges covered by present databases. From the comparison between experimental spectra and theoretical computations, it is concluded that the accuracy of empirical and ab initio approaches in predicting electronic energies is still not sufficient to identify astrophysically interesting candidates for spectroscopic laboratory studies.

Metal-insulator transition upon heating and negative-differential-resistive-switching induced by self-heating in BaCo{sub 0.9}Ni{sub 0.1}S{sub 1.8}

Energy Technology Data Exchange (ETDEWEB)

Fisher, B.; Genossar, J.; Chashka, K. B.; Patlagan, L.; Reisner, G. M. [Physics Department, Technion-Israel Institute of Technology, Haifa 32000 (Israel)

2014-04-14

The layered compound BaCo{sub 1−x}Ni{sub x}S{sub 2−y} (0.05 < x < 0.2 and 0.05 < y < 0.2) exhibits an unusual first-order structural and electronic phase transition from a low-T monoclinic paramagnetic metal to a high-T tetragonal antiferromagnetic insulator around 200 K with huge hysteresis (∼40 K) and large volume change (∼0.01). Here, we report on unusual voltage-controlled resistive switching followed by current-controlled resistive switching induced by self-heating in polycrystalline BaCo{sub 1−x}Ni{sub x}S{sub 2−y} (nominal x = 0.1 and y = 0.2). These were due to the steep metal to insulator transition upon heating followed by the activated behavior of the resistivity above the transition. The major role of Joule heating in switching is supported by the absence of nonlinearity in the current as function of voltage, I(V), obtained in pulsed measurements, in the range of electric fields relevant to d.c. measurements. The voltage-controlled negative differential resistance around the threshold for switching was explained by a simple model of self-heating. The main difficulty in modeling I(V) from the samples resistance as function of temperature R(T) was the progressive increase of R(T), and to a lesser extend the decrease of the resistance jumps at the transitions, caused by the damage induced by cycling through the transitions by heating or self-heating. This was dealt with by following systematically R(T) over many cycles and by using the data of R(T) in the heating cycle closest to that of the self-heating one.

The use of Rich and Suter diagrams to explain the electron configurations of transition elements

Energy Technology Data Exchange (ETDEWEB)

Orofino, Hugo; Machado, Sergio P.; Faria, Roberto B., E-mail: faria@iq.ufrj.br [Instituto de Quimica, Universidade Federal do Rio de Janeiro, Rio de Janeiro, RJ (Brazil)

2013-09-01

Rich and Suter diagrams are a very useful tool to explain the electron configurations of all transition elements, and in particular, the s{sup 1} and s{sup 0} configurations of the elements Cr, Cu, Nb, Mo, Ru, Rh, Pd, Ag, and Pt. The application of these diagrams to the inner transition elements also explains the electron configurations of lanthanoids and actinoids, except for Ce, Pa, U, Np, and Cm, whose electron configurations are indeed very special because they are a mixture of several configurations. (author)

The use of Rich and Suter diagrams to explain the electron configurations of transition elements

Directory of Open Access Journals (Sweden)

Hugo Orofino

2013-01-01

Full Text Available Rich and Suter diagrams are a very useful tool to explain the electron configurations of all transition elements, and in particular, the s¹ and s0 configurations of the elements Cr, Cu, Nb, Mo, Ru, Rh, Pd, Ag, and Pt. The application of these diagrams to the inner transition elements also explains the electron configurations of lanthanoids and actinoids, except for Ce, Pa, U, Np, and Cm, whose electron configurations are indeed very special because they are a mixture of several configurations.

Improved wavelengths for the 1s2s3S1-1s2p3P0,2 transitions in helium-like Si12+

International Nuclear Information System (INIS)

Armour, I.A.; Myers, E.G.; Silver, J.D.; Traebert, E.; Oxford Univ.

1979-01-01

The wavelengths of the 1s2s 3 S 1 -1s2p 3 P 0 , 2 transitions in He-like Si 12+ have been remaesured to be 87.86 +- 0.01 nm and 81.48 +- 0.01 nm. The use of Rydberg lines for the calibration of fast beam spectra is discussed. (orig.)

Longitudinal Electron Bunch Diagnostics Using Coherent Transition Radiation

CERN Document Server

Mihalcea, Daniel; Happek, Uwe; Regis-Guy Piot, Philippe

2005-01-01

The longitudinal charge distribution of electron bunches in the Fermilab A0 photo-injector was determined by using the coherent transition radiation produced by electrons passing through a thin metallic foil. The auto-correlation of the transition radiation signal was measured with a Michelson type interferometer. The response function of the interferometer was determined from measured and simulated power spectra for low electron bunch charge and maximum longitudinal compression. Kramers-Kroning technique was used to determine longitudinal charge distribution. Measurements were performed for electron bunch lengths in the range from 0.3 to 2 ps (rms).

Electron transfer by excited benzoquinone anions: slow rates for two-electron transitions.

Science.gov (United States)

Zamadar, Matibur; Cook, Andrew R; Lewandowska-Andralojc, Anna; Holroyd, Richard; Jiang, Yan; Bikalis, Jin; Miller, John R

2013-09-05

Electron transfer (ET) rate constants from the lowest excited state of the radical anion of benzoquinone, BQ(-•)*, were measured in THF solution. Rate constants for bimolecular electron transfer reactions typically reach the diffusion-controlled limit when the free-energy change, ΔG°, reaches -0.3 eV. The rate constants for ET from BQ(-•)* are one-to-two decades smaller at this energy and do not reach the diffusion-controlled limit until -ΔG° is 1.5-2.0 eV. The rates are so slow probably because a second electron must also undergo a transition to make use of the energy of the excited state. Similarly, ET, from solvated electrons to neutral BQ to form the lowest excited state, is slow, while fast ET is observed at a higher excited state, which can be populated in a transition involving only one electron. A simple picture based on perturbation theory can roughly account for the control of electron transfer by the need for transition of a second electron. The picture also explains how extra driving force (-ΔG°) can restore fast rates of electron transfer.

MODELING OF ALKYL SALICYLATE COMPOUNDS AS UV ABSORBER BASED ON ELECTRONIC TRANSITION BY USING SEMIEMPIRICAL QUANTUM MECHANICS ZINDO/s CALCULATION

Directory of Open Access Journals (Sweden)

Iqmal Tahir

2010-06-01

Full Text Available Modeling of several alkyl salicylates based on electronic transition by using semiempriical mechanical quantum ZINDO/s calculation has been done. Object of these research were assumed only alkyl salicylates of C4 (butyl until C8 (octyl homologue with 4-7 example structures of each homologue. All of the computation have been performed using quantum chemistry - package software Hyperchem 6.0. The research covered about drawing each of the structure, geometry optimization using semiempirical AM1 algorithm and followed with single point calculation using semiempirical ZINDO/s technique. ZINDO/s calculations used a defined criteria that is singly excited - Configuration Interaction (CI, gap of HOMO-LUMO energy transition was 2 and degeneracy level was 3. Analysis of the theoretical spectra was focused in the UV-B (290-320 nm and UV-C (200-290 nm area. The result showed that modeling of the compound can be used for predicting the type of UV protection activity depending with the electronic transition in the UV area. Modification of the alkyl homologue relatively did not change the value of wavelength absorbtion to indicate the UV protection activity. Alkyl salicylate compounds were predicted as UV-C sunscreen or relatively the compounds have protection effect for UV-C.   Keywords: alkyl salicylate, sunscreen, semiempirical methods

Stability and electronic properties of Cd0.75Mn0.25S and Cd0.75Mn0.25Se in B3 phase

Energy Technology Data Exchange (ETDEWEB)

Rani, Anita [Guru Nanak College for Girls, Sri Muktsar Sahib, Punjab (India); Kumar, Ranjan [Panjab University, Department of Physics, Chandigarh (India)

2015-08-15

We studied the structural, elastic, spin-polarized electronic band structures and magnetic properties of the diluted magnetic semiconductor Cd{sub 1-x}Mn{sub x}S and Cd{sub 1-x} Mn{sub x}Se in zinc blende phase (B3) for x = 0.25 using ab initio method. The calculations were performed by using density functional theory as implemented in the Spanish Initiative for Electronic Simulations with Thousands of Atoms code using local density approximation. Calculated electronic band structures and magnetic properties of Cd{sub 1-x}Mn{sub x}S are discussed in terms of contribution of Mn 3d{sup 5} 4s{sup 2}, Cd 4d{sup 10} 5s{sup 2}, S 3s{sup 2} 3p{sup 4} orbitals. The total magnetic moment is found to be 5.00 μ{sub b} for Cd{sub 1-x}Mn{sub x}S and Cd{sub 1-x}Mn{sub x}Se at x = 0.25. This value indicates that Mn atom adds no hole carrier to the perfect CdS crystal. We determine the spin-exchange splitting energies produced by Mn 3d states, s-d exchange constant N{sub 0}α, and p-d exchange constant N{sub 0}β. We found that Mn-doped systems are ferromagnetic. Calculated results are in good agreement with previous studies. (orig.)

Effect of hydrostatic pressure on the structural and electronic properties of Cd{sub 0.75}Cr{sub 0.25}S

Energy Technology Data Exchange (ETDEWEB)

Rani, Anita [Guru Nanak College for Girls, Sri Muktsar Sahib Punjab-152026 (India); Kaur, Kulwinder; Kumar, Ranjan [Department of Physics, Panjab University Chandigarh-160014 (India); Dhiman, Shobna [Department of Applied Science, PEC, University of Technology, Chandigarh-160011 (India)

2016-05-23

In this paper we present the results obtained from first principle calculations of the effect of hydrostatic pressure on the structural and electronic properties of Cd{sub 1-x}Cr{sub x}S diluted magnetic semiconductor in Zinc Blende (B3) phase at x=0.25. High pressure behavior of Cd{sub 1-x}Cr{sub x}S has been investigated between 0 GPa to 100 GPa The calculations have been performed using Density functional theory as implemented in the Spanish Initiative for Electronic Simulations with Thousands of Atoms code using local density approximation as exchange-correlation (XC) potential. Calculated electronic band structures of Cd{sub 1-x}Cr{sub x}S are discussed in terms of contribution of Cr 3d{sup 5} 4s{sup 1}, Cd 4d{sup 10} 5s{sup 2}, S 3s{sup 2} 3p{sup 4} orbital’s. Study of band structures shows half-metallic ferromagnetic nature of Cd{sub 0.75}Cr{sub 0.25}S with 100% spin polarization. Under application of external pressure, the valence band and conduction band are shifted upward which leads to modification of electronic structure.

The effects of wetting layer on electronic and optical properties of intersubband P-to-S transitions in strained dome-shaped InAs/GaAs quantum dots

Directory of Open Access Journals (Sweden)

Mohammadreza Shahzadeh

2014-06-01

Full Text Available The authors report on the impact of wetting layer thickness and quantum dot size on the electronic and optical properties of dome-shaped InAs/GaAs quantum dots (QDs with strained potential. Two wetting layer thicknesses of 0.5 and 2.0 nm were compared. A strong size dependence of P-to-S transition energy, transition dipole moment, oscillator strength, and linear and third-order nonlinear susceptibilities were concluded. The P-to-S transition dipole moment was shown to be purely in-plane polarization. The linear and nonlinear absorption and dispersion showed a red shift when the wetting layer thickness was increased. Our results revealed that the nonlinear susceptibility is much more sensitive to QD size compared to the linear susceptibility. An interpretation of the results was presented based on the probability density of finding the electron inside the dot and wetting layer. The results are in good agreement with previously reported experimental data.

Effect of magnetic field on energy spectrum and localization of electron in CdS/HgS/CdS/HgS/CdS multilayered spherical nanostructure

Energy Technology Data Exchange (ETDEWEB)

Holovatsky, V.A., E-mail: ktf@chnu.edu.ua; Bernik, I.B.; Yakhnevych, M. Ya.

2017-03-01

The theoretical investigation of magnetic field effect on energy spectrum and localization of the electron and oscillator strengths of intraband quantum transitions in the nanostructure CdS/HgS/CdS/HgS/CdS is performed. The calculations are made in the framework of effective mass approximation and rectangular potential barriers model using the method of the expansion of quasi-particle wave functions over the complete basis of functions obtained as the exact solutions of the Schrodinger equation for the electron in the nanostructure without the magnetic field. It is shown that the magnetic field violates the spherical symmetry of the system and takes off the degeneration of energy spectrum with respect to the magnetic quantum number. The energy of the electron in the states with m≥0 increases when magnetic field enhances; for the states with m<0 these dependences are non-monotonous (decreasing at first and then increasing). Moreover, the ground state of electron is formed alternately by the states with m=0, −1, −2, …. Magnetic field influences on the distribution of quasi-particle density. It is shown that the electron significantly changes its localization in the nanostructure with two potential wells tunneling through the potential barrier under the effect of magnetic field, changing the oscillator strengths of intraband quantum transitions.

Electron Excitation Cross Sections for the 2s(sup 2)2p(sup 3) (sup 4)S -> 2s(sup 2)2p(sup 3) (sup 2d) ->2s2p(sup 4) (sup 4p) (Resonance) Transitions in Oil

Science.gov (United States)

Zuo, M.; Smith, S.; Chutjian, A.; Williams, I.; Tayal, S.; McLaughlin, B.

1994-01-01

Experimental and theoretical excitation cross sections are reported for the first forbidden transition xxx and the first allowed (resonance) transition xxx in OII. Use is made of electron-energy loss and merged beams methods. The electron energy range covered is 3.33 eV (threshold) to 15 eV for the S->D transition, and 14.9 eV (threshold) to 40 eV for the S->P transition. Care was taken to assess and minimize the metastable fraction of the OII beam. An electron mirror was designed and tested to reflect inelastically back-scattered electrons into the forward direction to account for the full range of polar scattering angles. Comparisons are made between present experiments and 11-state R-Matrix calculations. Calculations are also presented for the xxx transition.

First observation of the strongly forbidden transition 1S0 - 3P0 in Strontium, for an atomic clock with trapped atoms

International Nuclear Information System (INIS)

Courtillot, I.

2003-11-01

This thesis reports the first results towards the realization of an optical clock using trapped strontium atoms. This set up would combine advantages of the different approaches commonly used to develop an atomic frequency standard. The first part describes the cold atoms source which is implemented. A magneto-optical trap operating on the 1 S 0 - 1 P 1 transition at 461 nm is loaded from an atomic beam decelerated by a Zeeman slower. The 461 nm laser is obtained by sum-frequency mixing in a potassium titanyl phosphate (KTP) crystal. The second part is devoted to the different stages developed to achieve the direct excitation of the 1 S 0 - 3 P 0 clock transition in 87 Sr. This line has a theoretical natural width of 10 -3 Hz. Before this detection, we obtained an estimate of the resonance frequency by measuring absolute frequencies of several allowed optical transitions. (author)

Mechanical and electronic properties of Janus monolayer transition metal dichalcogenides

Science.gov (United States)

Shi, Wenwu; Wang, Zhiguo

2018-05-01

The mechanical and electronic properties of Janus monolayer transition metal dichalcogenides MXY (M  =  Ti, Zr, Hf, V, Nb, Ta, Cr, Mo, W; X/Y  =  S, Se, Te) were investigated using density functional theory. Results show that breaking the out-of-plane structural symmetry can be used to tune the electronic and mechanical behavior of monolayer transition metal dichalcogenides. The band gaps of monolayer WXY and MoXY are in the ranges of 0.16–1.91 and 0.94–1.69 eV, respectively. A semiconductor to metallic phase transition occurred in Janus monolayer MXY (M  =  Ti, Zr and Hf). The monolayers MXY (M  =  V, Nb, Ta and Cr) show metallic characteristics, which show no dependence on the structural symmetry breaking. The mechanical properties of MXY depended on the composition. Monolayer MXY (M  =  Mo, Ti, Zr, Hf and W) showed brittle characteristic, whereas monolayer CrXY and VXY are with ductile characteristic. The in-plane stiffness of pristine and Janus monolayer MXY are in the range between 22 and 158 N m‑1. The tunable electronic and mechanical properties of these 2D materials would advance the development of ultra-sensitive detectors, nanogenerators, low-power electronics, and energy harvesting and electromechanical systems.

Structural phase transition and electronic properties in samarium chalcogenides

Energy Technology Data Exchange (ETDEWEB)

Panwar, Y. S., E-mail: yspanwar2011@gmail.com [Department of Physics, Govt. New Science College Dewas-455001 (India); Aynyas, Mahendra [Department of Physics, C.S.A. Govt. P.G. College, Sehore, 466001 (India); Pataiya, J.; Sanyal, Sankar P. [Department of Physics, Barkatullah University, Bhopal, 462026 (India)

2016-05-06

The electronic structure and high pressure properties of samarium monochalcogenides SmS, SmSe and SmTe have been reported by using tight binding linear muffin-tin-orbital (TB-LMTO) method within the local density approximation (LDA). The total energy as a function of volume is evaluated. It is found that these monochalcogenides are stable in NaCl-type structure under ambient pressure. We predict a structural phase transition from NaCl-type (B{sub 1}-phase) structure to CsCl-type (B{sub 2}-type) structure for these compounds. Phase transition pressures were found to be 1.7, 4.4 and 6.6 GPa, for SmS, SmSe and SmTe respectively. Apart from this, the lattice parameter (a{sub 0}), bulk modulus (B{sub 0}), band structure (BS) and density of states (DOS) are calculated. From energy band diagram we observed that these compounds exhibit metallic character. The calculated values of equilibrium lattice parameter and phase transition pressure are in general good agreement with available data.

Localized versus collective behaviour of d-electrons in transition metal oxide systems of perovskite systems

Energy Technology Data Exchange (ETDEWEB)

Rao, C N.R. [Indian Inst. of Tech., Kanpur

1974-12-01

The behavior of d-electrons in perovskites of the type LnZO/sub 3/ (Z = trivalent transition metal ion and Ln = rare earth or yttrium) depends on the spin configuration of the transition metal ion. LaTiO/sub 3/ and LaNiO/sub 3/ with low-spin transition metal ions (S = 1/2) are metallic while LaCrO/sub 3/, LnMnO/sub 3/ and LnFeO/sub 3/ with high-spin ions are poor semiconductors exhibiting localized behavior of d-electrons. In rare earth cobaltites, the cobalt ions are present mainly in the diamagnetic low-spin Co /sup III/ state at low temperatures. The Co/sup III/ ions transform to high-spin Co/sup 3 +/ ions with increase in temperature. At higher temperatures, there is electron-transfer from Co/sup 3 +/ to Co/sup III/ions producing intermetallic states. Spin-state transitions are seen in these cobaltites in the range 150-870/sup 0/K. At high temperatures, the cobaltites show evidence for localized-itinerant electron transitions. In La/sub 1-x/ Sr/sub x/CoO/sub 3/ there is onset of ferromagnetism at x > 0.125, at which point there is a structural dicontinuity and electrons become itinerant. The composition with x = 0.5 is metallic and T/sub c/ = 230/sup 0/K. The ferromagnetic component in La/sub 1-x/Sr/sub x/ CoO/sub 3/ increases with x in the range 0.125-0.50. Catalytic properties of rare earth cobaltites appear to be related to the spin state equilibria. (auth)

Band gap tuning and fluorescence properties of lead sulfide Pb0.9A0.1S (A: Fe, Co, and Ni) nanoparticles by transition metal doping

Science.gov (United States)

Parveen, Azra; Agrawal, Shraddha; Azam, Ameer

2018-02-01

Transition metal-doped lead sulfide nanoparticles (PbS-NPs) were synthesized by co-precipitation method. The crystallite phase and morphological studies were carried out by X-ray diffraction (XRD) and transmission electron microscopy (TEM). Optical studies were performed by UV-Visible absorption, fluorescence emission spectroscopy and Fourier transforms infrared spectroscopy (FTIR). XRD analysis reveals that the pure and transition metal-doped PbS- NPs have a single crystalline phase with cubic structure devoided of any other secondary phase. The notable effect on optical absorbance and band gap was observed with transition metal doping in lead sulphide. The optical energy band gap values were found to increase with the doping of transition metal. UV-Visible absorption and fluorescence emission spectra display a blue shift with subsequent transition metal doping which may arise due to quantum confinement effect making it worth for having applications in optoelectronic devices.

Collision strengths for dipole-allowed transitions in S II

International Nuclear Information System (INIS)

Ho, Y.K.; Henry, R.J.W.

1990-01-01

Calculations of collision strengths for electron-impact excitations of S II from the ground state 3p3 4S0 to excited states 3p4 4P, 3d 4F, 3d 4D, 4s 4P, and 3d 4P were carried out using the R-matrix code described by Berrington et al. (1978) and the NIEM code described by Henry et al. (1981). Results are presented for the thermally averaged collision strengths for the five-state and six-state calculations. Convergence behaviors were examined by comparison with the six-state calculations and the previously obtained two-state calculations. Uncertainties for these transitions were estimated to be within 20 percent, except for the 4S0 - 3p4 4P transition in which a 40 percent uncertainty was estimated. 22 refs

Electronic and magnetic properties of 1T-HfS{sub 2} by doping transition-metal atoms

Energy Technology Data Exchange (ETDEWEB)

Zhao, Xu, E-mail: zhaoxu@htu.cn [College of Physics and Electronic Engineering, Henan Normal University, Xinxiang, Henan 453007 (China); Wang, Tianxing; Wang, Guangtao [College of Physics and Electronic Engineering, Henan Normal University, Xinxiang, Henan 453007 (China); Dai, Xianqi [College of Physics and Electronic Engineering, Henan Normal University, Xinxiang, Henan 453007 (China); Department of Physics, Zhengzhou Normal University, Zhengzhou, Henan 450044 (China); Xia, Congxin [College of Physics and Electronic Engineering, Henan Normal University, Xinxiang, Henan 453007 (China); Yang, Lin [School of Chemistry and Chemical Engineering, Henan Normal University, Xinxiang 453007 (China)

2016-10-15

Highlights: • Pristine 1T-HfS{sub 2} is a semiconductor with indirect gaps of 1.250 eV • Magnetism can be observed for V, Cr, Mn, Fe, Co, and Cu doping. • Strong p–d hybridization was found between TM 3d orbitals and S 3p orbitals. • V-doped 1T-HfS{sub 2} is ideal for spin injection. - Abstract: We explored the electronic and magnetic properties of 1T-HfS{sub 2} doped by transition metal (TM) atom using the first-principles calculation. We doped the transition metal atoms from the IIIB to VIB groups in nonmagnetic 1T-HfS{sub 2}. Numerical results show that the pristine 1T-HfS{sub 2} is a semiconductor with indirect gaps of 1.250 eV. Magnetism can be observed for V, Cr, Mn, Fe, Co, and Cu doping. The polarized charges mainly arise from the localized 3d electrons of the TM atom. The strong p–d hybridization was found between the 3d orbitals of TM and 3p orbitals of S. The substituted 1T-HfS{sub 2} can be a metal, semiconductor or half-metal. Analysis of the band structure and magnetic properties indicates that TM-doped HfS{sub 2} (TM = V, Fe, Cu) are promising systems to explore two-dimensional diluted magnetic semiconductors. The formation energy calculations also indicate that it is energetically favorable and relatively easier to incorporate transition metal atom into the HfS{sub 2} under S-rich experimental conditions. In contrast, V-doped HfS{sub 2} has relatively wide half-metallic gap and low formation energy. So V-doped 1T-HfS{sub 2} is ideal for spin injection, which is important for application in semiconductor spintronics.

Matrix elements of the relativistic electron-transition operators

International Nuclear Information System (INIS)

Rudzikas, Z.B.; Slepcov, A.A.; Kickin, I.S.

1976-01-01

The formulas, which enable us to calculate the electric and magnetic multipole transition probabilities in relativistic approximation under various gauge conditions of the electromagnetic potential, are presented. The numerical values of the coefficients of the one-electron reduced matrix elements of the relativistic operators of the electric and magnetic dipole transitions between the configurations K 0 n 2 l 2 j 2 α 0 J 0 j 2 J--K 0 n 1 l 1 j 1 α 0 'J 0 'j 1 J', where K 0 represents any electronic configuration, having the quantum number of the total angular momentum 0 less than or equal to J 0 less than or equal to 8 (the step is 1 / 2 ), and 1 / 2 less than or equal to j 2 , j 1 less than or equal to 7 / 2 , are given

Electron-vibrational transitions under molecular ions collisions with slow electrons

International Nuclear Information System (INIS)

Andreev, E.A.

1993-01-01

A concept of a multichannel quantum defect is considered and basic theoretic ratios of inelastic collisional processes with the participation of molecular positive ions and slow electrons playing an important role both in atmospheric and laboratory plasma, are presented. The problem of scattering channel number limitation with the provision of S-matrix unique character is considered. Different models of electron rotation-vibrational connection under collision of two-atom molecular ions with slow electrons are analysed. Taking N 2 + as an example, a high efficiency of transitions between different electron states of a molecular ion is shown. 73 refs., 9 figs., 1 tab

First-principles study of electronic properties of FeSe{sub 1-x}S{sub x} alloys

Energy Technology Data Exchange (ETDEWEB)

Kumar, Sandeep, E-mail: sandeep@phy.iitb.ac.in; Singh, Prabhakar P. [Department of Physics, Indian Institute of Technology-Bombay, Mumbai-400076 (India)

2016-05-06

We have studied the electronic and superconducting properties of FeSe{sub 1-x}S{sub x} (x = 0.0, 0.04) alloys by first-principles calculations using the Korringa-Kohn-Rostoker Atomic Sphere Approximation within the coherent potential approximation (KKR-ASA-CPA). The electronic structure calculations show the ground states of S-doped FeSe to be nonmagnetic. We present the results of our unpolarized calculations for these alloys in terms of density of states (DOS), band structures, Fermi surfaces and the superconducting transition temperature of FeSe and FeSe{sub 0.96}S{sub 0.04} alloys. We find that the substitution of S at Se site into FeSe exhibit the subtle changes in the electronic structure with respect to the parent FeSe. We have also estimated bare Sommerfeld constant (γ{sub b}), electron-phonon coupling constant (λ) and the superconducting transition temperature (T{sub c}) for these alloys, which were found to be in good agreement with experiments.

Pressure-induced itinerant electron metamagnetism in UCo0.995Os0.005Al ferromagnet

Science.gov (United States)

Mushnikov, N. V.; Andreev, A. V.; Arnold, Z.

2018-05-01

The effect of external hydrostatic pressure on magnetic properties is studied for the UCo0.995Os0.005Al single crystal. At ambient pressure, the ground state is ferromagnetic. Even lowest applied pressure 0.11 GPa is sufficient to suppress ferromagnetism. A sharp metamagnetic transition is observed only in magnetic fields along the c axis of the crystal, similar to previously studied itinerant electron metamagnet UCoAl. Temperature dependence of the susceptibility for various pressures shows a broad maximum at Tmax 20 K. The experimental data are analyzed with the theory of itinerant electron metamagnetism, which considers anisotropic thermal fluctuations of the uranium magnetic moment. The observed pressure dependence of the susceptibility at Tmax and the temperature for the disappearance of the first-order metamagnetic transition are explained with the theory.

Photoemission spectroscopy of the charge-ordering transition in Pr0.5Sr0.5MnO3

International Nuclear Information System (INIS)

Chainani, A.; Kumigashira, H.; Takahashi, T.; Tomioka, Y.; Kuwahara, H.; Tokura, Y.

1996-01-01

In this paper, the electronic structure of the magnetite Pr 0.5 Sr 0.5 MnO 3 across the charge ordering transition is studied using temperature-dependent photoemission spectroscopy. Ultra-violet photoemission spectroscopy have been performed as a function of temperature (25-300K) to investigate the changes in the single-particle density of states across the metal-nonmetal and the para-ferro transitions

First observation of the strongly forbidden transition {sup 1}S{sub 0} - {sup 3}P{sub 0} in Strontium, for an atomic clock with trapped atoms; Premiere observation de la transition fortement interdite {sup 1}S{sub 0} - {sup 3}P{sub 0} du strontium, pour une horloge optique a atomes pieges

Energy Technology Data Exchange (ETDEWEB)

Courtillot, I

2003-11-01

This thesis reports the first results towards the realization of an optical clock using trapped strontium atoms. This set up would combine advantages of the different approaches commonly used to develop an atomic frequency standard. The first part describes the cold atoms source which is implemented. A magneto-optical trap operating on the {sup 1}S{sub 0}-{sup 1}P{sub 1} transition at 461 nm is loaded from an atomic beam decelerated by a Zeeman slower. The 461 nm laser is obtained by sum-frequency mixing in a potassium titanyl phosphate (KTP) crystal. The second part is devoted to the different stages developed to achieve the direct excitation of the {sup 1}S{sub 0}-{sup 3}P{sub 0} clock transition in {sup 87}Sr. This line has a theoretical natural width of 10{sup -3} Hz. Before this detection, we obtained an estimate of the resonance frequency by measuring absolute frequencies of several allowed optical transitions. (author)

Transition densities with electron scattering

International Nuclear Information System (INIS)

Heisenberg, J.

1985-01-01

This paper reviews the ground state and transition charge densities in nuclei via electron scattering. Using electrons as a spectroscopic tool in nuclear physics, these transition densities can be determined with high precision, also in the nuclear interior. These densities generally ask for a microscopic interpretation in terms of contributions from individual nucleons. The results for single particle transitions confirm the picture of particle-phonon coupling. (Auth.)

Effects of electron transitions on the susceptibility of Cd3Mg

International Nuclear Information System (INIS)

Sereda, Yu.P.

1988-01-01

The monotone susceptibility component has been examined at 4.2-420 K for Cd 1-x Mg x ordering single crystals for 0.18 < x < 0.33. The temperature and concentration curves for the susceptibility components show features related to structural and electronic topological transitions. The susceptibility anomalies at the electron-transition points are correlated with the boundaries to the existence of the allotropic forms

Hydrogen collisions with transition metal surfaces: Universal electronically nonadiabatic adsorption

Science.gov (United States)

Dorenkamp, Yvonne; Jiang, Hongyan; Köckert, Hansjochen; Hertl, Nils; Kammler, Marvin; Janke, Svenja M.; Kandratsenka, Alexander; Wodtke, Alec M.; Bünermann, Oliver

2018-01-01

Inelastic scattering of H and D atoms from the (111) surfaces of six fcc transition metals (Au, Pt, Ag, Pd, Cu, and Ni) was investigated, and in each case, excitation of electron-hole pairs dominates the inelasticity. The results are very similar for all six metals. Differences in the average kinetic energy losses between metals can mainly be attributed to different efficiencies in the coupling to phonons due to the different masses of the metal atoms. The experimental observations can be reproduced by molecular dynamics simulations based on full-dimensional potential energy surfaces and including electronic excitations by using electronic friction in the local density friction approximation. The determining factors for the energy loss are the electron density at the surface, which is similar for all six metals, and the mass ratio between the impinging atoms and the surface atoms. Details of the electronic structure of the metal do not play a significant role. The experimentally validated simulations are used to explore sticking over a wide range of incidence conditions. We find that the sticking probability increases for H and D collisions near normal incidence—consistent with a previously reported penetration-resurfacing mechanism. The sticking probability for H or D on any of these metals may be represented as a simple function of the incidence energy, Ein, metal atom mass, M, and incidence angle, 𝜗i n. S =(S0+a ṡEi n+b ṡM ) *(1 -h (𝜗i n-c ) (1 -cos(𝜗 i n-c ) d ṡh (Ei n-e ) (Ei n-e ) ) ) , where h is the Heaviside step function and for H, S0 = 1.081, a = -0.125 eV-1, b =-8.40 ṡ1 0-4 u-1, c = 28.88°, d = 1.166 eV-1, and e = 0.442 eV; whereas for D, S0 = 1.120, a = -0.124 eV-1, b =-1.20 ṡ1 0-3 u-1, c = 28.62°, d = 1.196 eV-1, and e = 0.474 eV.

Towards Precision Measurement of the 21S0-31D2 Two-Photon Transition in Atomic Helium

Science.gov (United States)

Huang, Yi-Jan; Guan, Yu-Chan; Suen, Te-Hwei; Wang, Li-Bang; Shy, Jow-Tsong

2017-04-01

We intend to accurately measure the frequency for 2S-3D two-photon transition and to deduce the 2S ionization energy to an accuracy below 100 kHz from the theoretical calculation of the 3D state. In this talk, we present a precision measurement of the 21S0 -31D2 two-photon transition in atomic helium at 1009 nm. A master oscillator power amplifier (MOPA) is seeded by an external cavity diode laser (ECDL) is constructed to generate more than 700 mW laser power with TEM00 beam profile at 1009 nm. To observe the two-photon transition, a helium cell is placed inside a power enhancement optical cavity and the helium atoms at 21S metastable level are prepared by a pulsed RF discharge and monitor the 668 nm 31D2 to 21P1 fluorescence after RF discharge is turned off . The absolute frequency metrology of the ECDL is carried out by an Er-fiber optical frequency comb (OFC). The two-photon spectrum is obtained by tuning the repetition frequency of the OFC. The 21S0-31D2 frequency is determined to be 594414291.967 (80) MHz in He-4. More results will be presented at the annual meeting.

Investigation of electronic phase segregation in La0.75Ca0.15Sr0.10MnO3 manganite

DEFF Research Database (Denmark)

Venkatesh, R.; Venkateshwarlu, D.; Pryds, Nini

2014-01-01

% in an applied magnetic field of 12T and 15% in 1T with a broad working range of 18K around 300K which is beneficial for room temperature colossal magnetoresistance (CMR) applications. The broad transition in temperature dependent zero field resistivity measurement is analyzed in the light of percolation model......The effect of electronic phase segregation in a broad metal-Insulator transition (MIT) observed in La0.75Ca0.25-xSrxMnO3 (x=0.1) composition is investigated using heat capacity, magnetization, electrical resistivity and magnetoresistance measurements. The negative magnetoresistance of 65...... indicates the abundance of insulating/metallic clusters in metallic/insulating region. A significant difference between the metallic fraction around the MIT and the ferromagnetic phases observed around the Curie temperature demonstrates the interplay between volume of itinerant and polaronic electronic...

Changes in core electron temperature fluctuations across the ohmic energy confinement transition in Alcator C-Mod plasmas

International Nuclear Information System (INIS)

Sung, C.; White, A.E.; Howard, N.T.; Oi, C.Y.; Rice, J.E.; Gao, C.; Ennever, P.; Porkolab, M.; Parra, F.; Ernst, D.; Walk, J.; Hughes, J.W.; Irby, J.; Kasten, C.; Hubbard, A.E.; Greenwald, M.J.; Mikkelsen, D.

2013-01-01

The first measurements of long wavelength (k y ρ s < 0.3) electron temperature fluctuations in Alcator C-Mod made with a new correlation electron cyclotron emission diagnostic support a long-standing hypothesis regarding the confinement transition from linear ohmic confinement (LOC) to saturated ohmic confinement (SOC). Electron temperature fluctuations decrease significantly (∼40%) crossing from LOC to SOC, consistent with a change from trapped electron mode (TEM) turbulence domination to ion temperature gradient (ITG) turbulence as the density is increased. Linear stability analysis performed with the GYRO code (Candy and Waltz 2003 J. Comput. Phys. 186 545) shows that TEMs are dominant for long wavelength turbulence in the LOC regime and ITG modes are dominant in the SOC regime at the radial location (ρ ∼ 0.8) where the changes in electron temperature fluctuations are measured. In contrast, deeper in the core (ρ < 0.8), linear stability analysis indicates that ITG modes remain dominant across the LOC/SOC transition. This radial variation suggests that the robust global changes in confinement of energy and momentum occurring across the LOC/SOC transition are correlated to local changes in the dominant turbulent mode near the edge. (paper)

Ion transition heights from topside electron density profiles

International Nuclear Information System (INIS)

Titheridge, J.E.

1976-01-01

Theoretical electron density profiles are calculated for the topside ionosphere to determine the major factors controlling the profile shape. Only the mean temperature, the vertical temperature gradient and the O + /H + ion transition height are important. Vertical proton fluxes alter the ion transition height but have no other effect on the profile shape. Diffusive equilibrium profiles including only these three effects fit observed profiles, at all latitudes, to within experimental accuracy. Values of plasma temperature, temperature gradient and ion transition height hsub(T) were determined by fitting theoretical models to 60,000 experimental profiles obtained from Alouette 1 ionograms, at latitudes of 75 0 S to 85 0 N near solar minimum. Inside the plasmasphere hsub(T) varies from about 500 km on winter nights to 850 km on summer days. Diurnal variations are caused primarily by the production and loss of O + in the ionosphere. The approximately constant winter night value of hsub(T) is close to the level for chemical equilibrium. In summer hsub(T) is always above the equilibrium level, giving a continual production of protons which travel along lines of force to aid in maintaining the conjugate winter night ionosphere. Outside the plasmasphere hsub(T) is 300 to 600 km above the equilibrium level at all times. This implies a continual near-limiting upwards flux of protons which persists down to latitudes of about 60 0 at night and 50 0 during the day. (author)

Layer-dependent anisotropic electronic structure of freestanding quasi-two-dimensional Mo S 2

KAUST Repository

Hong, Jinhua

2016-02-29

The anisotropy of the electronic transition is a well-known characteristic of low-dimensional transition-metal dichalcogenides, but their layer-thickness dependence has not been properly investigated experimentally until now. Yet, it not only determines the optical properties of these low-dimensional materials, but also holds the key in revealing the underlying character of the electronic states involved. Here we used both angle-resolved electron energy-loss spectroscopy and spectral analysis of angle-integrated spectra to study the evolution of the anisotropic electronic transition involving the low-energy valence electrons in the freestanding MoS2 layers with different thicknesses. We are able to demonstrate that the well-known direct gap at 1.8 eV is only excited by the in-plane polarized field while the out-of-plane polarized optical gap is 2.4 ± 0.2 eV in monolayer MoS2. This contrasts with the much smaller anisotropic response found for the indirect gap in the few-layer MoS2 systems. In addition, we determined that the joint density of states associated with the indirect gap transition in the multilayer systems and the corresponding indirect transition in the monolayer case has a characteristic three-dimensional-like character. We attribute this to the soft-edge behavior of the confining potential and it is an important factor when considering the dynamical screening of the electric field at the relevant excitation energies. Our result provides a logical explanation for the large sensitivity of the indirect transition to thickness variation compared with that for the direct transition, in terms of quantum confinement effect.

Layer-dependent anisotropic electronic structure of freestanding quasi-two-dimensional Mo S 2

KAUST Repository

Hong, Jinhua; Li, Kun; Jin, Chuanhong; Zhang, Xixiang; Zhang, Ze; Yuan, Jun

2016-01-01

The anisotropy of the electronic transition is a well-known characteristic of low-dimensional transition-metal dichalcogenides, but their layer-thickness dependence has not been properly investigated experimentally until now. Yet, it not only determines the optical properties of these low-dimensional materials, but also holds the key in revealing the underlying character of the electronic states involved. Here we used both angle-resolved electron energy-loss spectroscopy and spectral analysis of angle-integrated spectra to study the evolution of the anisotropic electronic transition involving the low-energy valence electrons in the freestanding MoS2 layers with different thicknesses. We are able to demonstrate that the well-known direct gap at 1.8 eV is only excited by the in-plane polarized field while the out-of-plane polarized optical gap is 2.4 ± 0.2 eV in monolayer MoS2. This contrasts with the much smaller anisotropic response found for the indirect gap in the few-layer MoS2 systems. In addition, we determined that the joint density of states associated with the indirect gap transition in the multilayer systems and the corresponding indirect transition in the monolayer case has a characteristic three-dimensional-like character. We attribute this to the soft-edge behavior of the confining potential and it is an important factor when considering the dynamical screening of the electric field at the relevant excitation energies. Our result provides a logical explanation for the large sensitivity of the indirect transition to thickness variation compared with that for the direct transition, in terms of quantum confinement effect.

Analytical description of spin-Rabi oscillation controlled electronic transitions rates between weakly coupled pairs of paramagnetic states with S=(1)/(2)

Science.gov (United States)

Glenn, R.; Baker, W. J.; Boehme, C.; Raikh, M. E.

2013-04-01

We report on the theoretical and experimental study of spin-dependent electronic transition rates which are controlled by a radiation-induced spin-Rabi oscillation of weakly spin-exchange and spin-dipolar coupled paramagnetic states (S=(1)/(2)). The oscillation components [the Fourier content, F(s)] of the net transition rates within spin-pair ensembles are derived for randomly distributed spin resonances, with an account of a possible correlation between the two distributions corresponding to individual pair partners. Our study shows that when electrically detected Rabi spectroscopy is conducted under an increasing driving field B1, the Rabi spectrum, F(s), evolves from a single peak at s=ΩR, where ΩR=γB1 is the Rabi frequency (γ is the gyromagnetic ratio), to three peaks at s=ΩR, s=2ΩR, and low s≪ΩR. The crossover between the two regimes takes place when ΩR exceeds the expectation value δ0 of the difference in the Zeeman energies within the pairs, which corresponds to the broadening of the magnetic resonance by disorder caused by a hyperfine field or distributions of Landé g factors. We capture this crossover by analytically calculating the shapes of all three peaks at an arbitrary relation between ΩR and δ0. When the peaks are well developed their widths are Δs˜δ02/ΩR. We find a good quantitative agreement between the theory and experiment.

First identification of the 0{sub 2}{sup +} state in {sup 30}Mg via its E0 transition

Energy Technology Data Exchange (ETDEWEB)

Schwerdtfeger, Wolfgang Norbert Erik

2008-08-28

The known 1789 keV level in {sup 30}Mg turned out to be a candidate for the 0{sub 2}{sup +} state due to its long lifetime of 3.9(4) ns and the absence of a {gamma} transition to the ground state. This triggered our search on the 0{sub 2}{sup +}{yields}0{sub 1}{sup +} E0 transition in {sup 30}Mg following the {beta} decay of {sup 30}Na: {beta} decay electrons were detected in a scintillation detector, while conversion electrons were focused onto a cooled Si(Li) detector using a Mini-Orange and detected with high resolution, which simultaneously suppresses the high background of {beta} decay electrons. Due to the large Q value of the {beta} decay of {sup 30}Na (17.3 MeV) the suppression of the coincident background induced by high-energy {gamma} rays and subsequently Compton-scattered electrons turned out to be the key challenge for the success of this experiment. In order to optimise the background suppression and thus the sensitivity to weak E0 transitions, offline test measurements using an {sup 90}Y and a {sup 152}Eu source were performed together with GEANT4 simulations. Resulting from these test measurements a highly sensitive experimental setup was designed and built, consequently minimising the amount of high-Z material in the target chamber, reducing X-ray production. As a by-product from test measurements the database value of the half-life of the 0{sub 2}{sup +} state in {sup 90}Zr could be corrected by more than 30 % to be t{sub 1/2}=41(1) ns. Finally, in a {beta} decay experiment at the ISOLDE facility at CERN the 0{sub 2}{sup +}{yields}0{sub 1}{sup +} E0 transition in {sup 30}Mg could be identified at the expected transition energy of 1788 keV proving for the first time shape coexistence at the borderline of the 'Island of Inversion'. This identification allows to determine the electric monopole strength as {rho}{sup 2}(E0)=26.2(7.5) x 10{sup -3}, indicating a rather weak mixing between the states in two potential minima in a simplified two

Electron correlation in the 4d-16p→5s-26p and 5s-15p-16p resonance Auger transitions of Xe

International Nuclear Information System (INIS)

Osmekhin, S.; Nikkinen, J.; Sankari, R.; Maeaettae, M.; Kukk, E.; Huttula, M.; Heinaesmaeki, S.; Aksela, H.; Aksela, S.

2007-01-01

The Xe 4d -1 6p→5s 0 5p 6 6p and 5s 1 5p 5 6p resonant Auger transitions have been studied both theoretically and experimentally. High resolution resonant Auger spectra have been recoded with different photon bandwidths which have enabled to separate the first step Auger transition from the overlapping second step transitions. Theoretical calculations using multi-configuration Dirac-Fock approach with different configuration expansions were carried out, compared to each other and to the experiment. The calculations with the largest basis set were found to reproduce the distribution of the intensity to the main and satellite lines in both the 5s 0 5p 6 6p and 5s 1 5p 5 6p Auger groups reasonably well, and to predict the structure of the 4d -1 6p→5s 0 5p 6 6p main lines very well

Analysis of the electronic structures of 3d transition metals doped CuGaS2 based on DFT calculations

International Nuclear Information System (INIS)

Zhao Zongyan; Zhou Dacheng; Yi Juan

2014-01-01

3d transition metals doped CuGaS 2 are considered as possible absorbing material candidates for intermediated band thin film solar cells. The electronic structure and optical properties of 3d transition metals doped CuGaS 2 are investigated by using density functional theory calculations with the GGA + U method in the present work. The doping with 3d transition metals does not obviously change the crystal structure, band gap, and optical absorption edge of the CuGaS 2 host. However, in the case of CuGa 1−x TM x S 2 (TM = Ti, V, Cr, Fe, and Ni), there is at least one distinct isolated impurity energy level in the band gap, and the optical absorption is enhanced in the ultraviolet-light region. Therefore, these materials are ideal absorber material candidates for intermediated band thin film solar cells. The calculated results are very well consistent with experimental observations, and could better explain them. (semiconductor materials)

Electronic properties and phase transitions in low-dimensional semiconductors

International Nuclear Information System (INIS)

Panich, A M

2008-01-01

We present the first review of the current state of the literature on electronic properties and phase transitions in TlX and TlMX 2 (M = Ga, In; X = Se, S, Te) compounds. These chalcogenides belong to a family of the low-dimensional semiconductors possessing chain or layered structure. They are of significant interest because of their highly anisotropic properties, semi- and photoconductivity, nonlinear effects in their I-V characteristics (including a region of negative differential resistance), switching and memory effects, second harmonic optical generation, relaxor behavior and potential applications for optoelectronic devices. We review the crystal structure of TlX and TlMX 2 compounds, their transport properties under ambient conditions, experimental and theoretical studies of the electronic structure, transport properties and semiconductor-metal phase transitions under high pressure, and sequences of temperature-induced structural phase transitions with intermediate incommensurate states. The electronic nature of the ferroelectric phase transitions in the above-mentioned compounds, as well as relaxor behavior, nanodomains and possible occurrence of quantum dots in doped and irradiated crystals is discussed. (topical review)

Effect of methyl substituents on the electronic transitions in simple meso-aniline-BODIPY based dyes: RI-CC2 and TD-CAM-B3LYP computational investigation

Science.gov (United States)

Petrushenko, Igor K.; Petrushenko, Konstantin B.

2018-02-01

The S0 → Si, i = 1-5 electronic transitions of four 8-(4-aniline)-BODIPY and four 8-(N,N-dimethyl)-BODIPY dyes, differ by number and position of methyl substituents in the BODIPY frame, were investigated theoretically using ab initio the coupled cluster doubles (CC2) and TD-CAM-B3LYP methods. Methyl substituents in the BODIPY frame and the aniline fragment at the meso position disturb energy of local excitations S0 → S1, S0 → S3, and S0 → S4 weakly in comparison with the fully unsubstituted BODIPY molecule. These transitions in experimental spectra form the most long-wave absorption bands at ca. 500 nm as well as absorption bands in the region of 300-400 nm. At the same time, the presence of aniline fragments leads to the appearance of new S0 → S2 transitions of the charge transfer character in electronic spectra of BODIPYs. We also found a linear relationship between vertical energy of these charge transfer transitions and the electron donating power of an aniline fragment and electron accepting power of the BODIPY core depending on the number and position of methyl groups. The CC2 method provides the best overall description of the excitation energies in line with the experimental observations. On average, the quality of TD-CAM-B3LYP is almost equal to that of CC2, however the TD method with the CAM-B3LYP functional slightly underestimates the CT excitation energy.

Sheath structure transition controlled by secondary electron emission

Science.gov (United States)

Schweigert, I. V.; Langendorf, S. J.; Walker, M. L. R.; Keidar, M.

2015-04-01

In particle-in-cell Monte Carlo collision (PIC MCC) simulations and in an experiment we study sheath formation over an emissive floating Al2O3 plate in a direct current discharge plasma at argon gas pressure 10-4 Torr. The discharge glow is maintained by the beam electrons emitted from a negatively biased hot cathode. We observe three types of sheaths near the floating emissive plate and the transition between them is driven by changing the negative bias. The Debye sheath appears at lower voltages, when secondary electron emission is negligible. With increasing applied voltage, secondary electron emission switches on and a first transition to a new sheath type, beam electron emission (BEE), takes place. For the first time we find this specific regime of sheath operation near the floating emissive surface. In this regime, the potential drop over the plate sheath is about four times larger than the temperature of plasma electrons. The virtual cathode appears near the emissive plate and its modification helps to maintain the BEE regime within some voltage range. Further increase of the applied voltage U initiates the second smooth transition to the plasma electron emission sheath regime and the ratio Δφs/Te tends to unity with increasing U. The oscillatory behavior of the emissive sheath is analyzed in PIC MCC simulations. A plasmoid of slow electrons is formed near the plate and transported to the bulk plasma periodically with a frequency of about 25 kHz.

Disappearance of electron-hole asymmetry in nanoparticles of Nd1−xCaxMnO3(x=0.6,0.4): magnetization and electron paramagnetic resonance evidence

International Nuclear Information System (INIS)

Bhagyashree, K. S.; Bhat, S. V.

2015-01-01

We study and compare magnetic and electron paramagnetic resonance behaviors of bulk and nanoparticles of Nd 1−x Ca x MnO 3 in hole doped (x=0.4;NCMOH) and electron doped (x=0.6;NCMOE) samples. NCMOH in bulk form shows a complex temperature dependence of magnetization M(T), with a charge ordering transition at ∼250 K, an antiferromagnetic (AFM) transition at ∼150 K, and a transition to a canted AFM phase/mixed phase at ∼80 K. Bulk NCMOE behaves quite differently with just a charge ordering transition at ∼280 K, thus providing a striking example of the so called electron-hole asymmetry. While our magnetization data on bulk samples are consistent with the earlier reports, the new results on the nanoparticles bring out drastic effects of size reduction. They show that M(T) behaviors of the two nanosamples are essentially similar in addition to the absence of the charge order in them thus providing strong evidence for vanishing of the electron-hole asymmetry in nanomanganites. This conclusion is further corroborated by electron paramagnetic resonance studies which show that the large difference in the “g” values and their temperature dependences found for the two bulk samples disappears as they approach a common behavior in the corresponding nanosamples

Metal-insulator transition upon heating and negative-differential-resistive-switching induced by self-heating in BaCo0.9Ni0.1S1.8

International Nuclear Information System (INIS)

Fisher, B.; Genossar, J.; Chashka, K. B.; Patlagan, L.; Reisner, G. M.

2014-01-01

The layered compound BaCo 1−x Ni x S 2−y (0.05  1−x Ni x S 2−y (nominal x = 0.1 and y = 0.2). These were due to the steep metal to insulator transition upon heating followed by the activated behavior of the resistivity above the transition. The major role of Joule heating in switching is supported by the absence of nonlinearity in the current as function of voltage, I(V), obtained in pulsed measurements, in the range of electric fields relevant to d.c. measurements. The voltage-controlled negative differential resistance around the threshold for switching was explained by a simple model of self-heating. The main difficulty in modeling I(V) from the samples resistance as function of temperature R(T) was the progressive increase of R(T), and to a lesser extend the decrease of the resistance jumps at the transitions, caused by the damage induced by cycling through the transitions by heating or self-heating. This was dealt with by following systematically R(T) over many cycles and by using the data of R(T) in the heating cycle closest to that of the self-heating one

Electron lone pair distortion facilitated metal-insulator transition in β-Pb{sub 0.33}V{sub 2}O{sub 5} nanowires

Energy Technology Data Exchange (ETDEWEB)

Wangoh, L.; Quackenbush, N. F. [Department of Physics, Applied Physics and Astronomy, Binghamton University, Binghamton, New York 13902 (United States); Marley, P. M.; Banerjee, S. [Department of Chemistry, University at Buffalo, The State University of New York, Buffalo, New York 14260 (United States); Sallis, S. [Materials Science and Engineering, Binghamton University, Binghamton, New York 13902 (United States); Fischer, D. A.; Woicik, J. C. [Materials Science and Engineering Laboratory, National Institute of Standards and Technology, Gaithersburg, Maryland 20899 (United States); Piper, L. F. J., E-mail: lpiper@binghamton.edu [Department of Physics, Applied Physics and Astronomy, Binghamton University, Binghamton, New York 13902 (United States); Materials Science and Engineering, Binghamton University, Binghamton, New York 13902 (United States)

2014-05-05

The electronic structure of β-Pb{sub 0.33}V{sub 2}O{sub 5} nanowires has been studied with x-ray photoelectron spectroscopy techniques. The recent synthesis of defect-free β-Pb{sub 0.33}V{sub 2}O{sub 5} nanowires resulted in the discovery of an abrupt voltage-induced metal insulator transition. First principle calculations predicted an additional V-O-Pb hybridized “in-gap” state unique to this vanadium bronze playing a significant role in facilitating the transition. We confirm the existence, energetic position, and orbital character of the “in-gap” state. Moreover, we reveal that this state is a hybridized Pb 6s–O 2p antibonding lone pair state resulting from the asymmetric coordination of the Pb{sup 2+} ions.

The calculation of oscillator strengths for the 5s21S0→5s5p1,3P1 transitions in Cd-like ions

International Nuclear Information System (INIS)

Li Guangyuan

1998-01-01

The screened hydrogenic model is employed to calculate the oscillator strength of the 5s 2 1 S 0 -5s5p 1 P 1 resonance transition in Cd-like ions (Z = 48 -74). The expression for the oscillator strength of the 5s 2 1 S 0 -5s5p 3 P1 is given, with the introduction of the correctional coefficient K and the mixing angle in jj-coupling. The results are compared with that of other authors, and some discussions are also given

The stability boundary of group-III transition metal diboride ScB 2 (0 0 0 1) surfaces

Science.gov (United States)

Zhao, Hui; Qin, Na

2012-01-01

Experimental observations and theoretical investigations exhibit that a group-IV(V) transition metal diboride (0 0 0 1) surface is terminated with a 1 × 1 TM(B) layer. As to a group-III transition metal diboride, we have investigated the stability boundary of ScB2 (0 0 0 1) surfaces using first principles total energy plane-wave pseudopotential method based on density functional theory. The Mulliken charge population analysis shows that Sc atoms in the second layer cannot provide B atoms in the first layer with sufficient electrons to form a complete graphene-like boron layer. We also found that the charge transfer between the first and the second layer for the B-terminated surface is more than that for Sc-terminated surface. It elucidates the reason that the outermost interlayer spacing contract more strongly in the B-terminated surface than in the Sc-terminated surface. The surface energies of both terminated ScB2 (0 0 0 1) surfaces as a function of the chemical potential of B are also calculated to check the relative stability of the two surface structures.

Resonance-enhanced multiphoton ionization (REMPI) spectroscopy of bromobenzene and its perdeuterated isotopologue: Assignment of the vibrations of the S{sub 0}, S{sub 1}, and D{sub 0}{sup +} states of bromobenzene and the S{sub 0} and D{sub 0}{sup +} states of iodobenzene

Energy Technology Data Exchange (ETDEWEB)

Andrejeva, Anna; Tuttle, William D.; Harris, Joe P.; Wright, Timothy G., E-mail: Tim.Wright@nottingham.ac.uk [School of Chemistry, University of Nottingham, University Park, Nottingham NG7 2RD (United Kingdom)

2015-12-28

We report vibrationally resolved spectra of the S{sub 1}←S{sub 0} transition of bromobenzene using resonance-enhanced multiphoton ionization spectroscopy. We study bromobenzene-h{sub 5} as well as its perdeuterated isotopologue, bromobenzene-d{sub 5}. The form of the vibrational modes between the isotopologues and also between the S{sub 0} and S{sub 1} electronic states is discussed for each species, allowing assignment of the bands to be achieved and the activity between states and isotopologues to be established. Vibrational bands are assigned utilizing quantum chemical calculations, previous experimental results, and isotopic shifts. Previous work and assignments of the S{sub 1} spectra are discussed. Additionally, the vibrations in the ground state cation, D{sub 0}{sup +}, are considered, since these have also been used by previous workers in assigning the excited neutral state spectra. We also examine the vibrations of iodobenzene in the S{sub 0} and D{sub 0}{sup +} states and comment on the previous assignments of these. In summary, we have been able to assign the corresponding vibrations across the whole monohalobenzene series of molecules, in the S{sub 0}, S{sub 1}, and D{sub 0}{sup +} states, gaining insight into vibrational activity and vibrational couplings.

Pressure-induced phase transition in KxFe2-yS2

International Nuclear Information System (INIS)

Tsuchiya, Yuu; Ikeda, Shugo; Kobayashi, Hisao; Zhang, Xiao-Wei; Kishimoto, Shunji; Kikegawa, Takumi; Hirao, Naohisa; Kawaguchi, Saori I.; Ohishi, Yasuo

2017-01-01

The structural and electronic properties of high-quality K 0.66(6) Fe 1.75(10) S 2 single crystals have been investigated by angle-resolved X-ray diffraction and 57 Fe nuclear forward scattering using synchrotron radiation under pressure at room temperature. The samples exhibit phase separation into antiferromagnetic ordered K 2 Fe 4 S 5 and nonmagnetic K x Fe 2 S 2 phases. It was found that a pressure-induced phase transition occurs at p c = 5.9(4) GPa with simultaneous suppression of the antiferromagnetic and Fe vacancy orders. >From the results of 57 Fe nuclear forward scattering, the refined magnetic hyperfine field remains unchanged with pressure below p c , suggesting that the Néel temperature does not decrease with pressure up to p c . Above p c , all Fe atoms in K 0.66 Fe 1.75 S 2 are in the same nonmagnetic state. A discontinuous increase in the center shift was observed at p c , reflecting a change in the Fe electronic state in K 0.66 Fe 1.75 S 2 . (author)

Pressure induced phase transition in Pb6Bi2S9

DEFF Research Database (Denmark)

Olsen, Lars Arnskov; Friese, Karen; Makovicky, Emil

2011-01-01

consists of two types of moduli with SnS/TlI archetype structure in which the Pb and Bi lone pairs are strongly expressed. The mechanism of the phase transition is described in detail and the results are compared to the closely related phase transition in Pb3Bi2S6 (lillianite).......The crystal structure of Pb6Bi2S9 is investigated at pressures between 0 and 5.6 GPa with X-ray diffraction on single-crystals. The pressure is applied using diamond anvil cells. Heyrovskyite (Bbmm, a = 13.719(4) Å, b = 31.393(9) Å, c = 4.1319(10) Å, Z = 4) is the stable phase of Pb6Bi2S9...... at ambient conditions and is built from distorted moduli of PbS-archetype structure with a low stereochemical activity of the Pb2+ and Bi3+ lone electron pairs. Heyrovskyite is stable until at least 3.9 GPa and a first-order phase transition occurs between 3.9 and 4.8 GPa. A single-crystal is retained after...

Electron Excitation Cross Sections for the S II Transitions: 3s(exp 2)3p(exp 3) 4S(exp o) approaches 3s(exp 2)3p(exp 3) 2D(exp o), 2P(exp o), and 3s3p(exp 4) 4P

Science.gov (United States)

Liao, C.; Chutjian, A.; Hitz, D.; Tayal, S. S.

1997-01-01

Experimental and theoretical collisional excitation cross sections are reported for the transitions 3s(exp 2)3p(exp 3)4S(exp o) approaches 3s(exp 2)3p(exp 3) 2D(exp o), 2P(exp o), and 3s3P(exp 4) 4P in S II. The transition wavelengths (energies) are 6716 A (1.85 eV), 4069 A (3.05 eV), and 1256 A (9.87 eV), respectively. In the experiments, use is made of the energy-loss merged-beams method. The metastable fraction of the S II beam was assessed and minimized. The contribution of elastically scattered electrons was reduced by the use of a lowered solenoidal magnetic field and a modulated radio-frequency voltage on the analyzing plates and by retarding grids to reject the elastically scattered electrons with larger Larmor radii. For each transition, comparisons are made among experiments, the new 19 state R-matrix calculation, and three other close-coupling calculations.

Treatment of Electronic Energy Level Transition and Ionization Following the Particle-Based Chemistry Model

Science.gov (United States)

Liechty, Derek S.; Lewis, Mark

2010-01-01

A new method of treating electronic energy level transitions as well as linking ionization to electronic energy levels is proposed following the particle-based chemistry model of Bird. Although the use of electronic energy levels and ionization reactions in DSMC are not new ideas, the current method of selecting what level to transition to, how to reproduce transition rates, and the linking of the electronic energy levels to ionization are, to the author s knowledge, novel concepts. The resulting equilibrium temperatures are shown to remain constant, and the electronic energy level distributions are shown to reproduce the Boltzmann distribution. The electronic energy level transition rates and ionization rates due to electron impacts are shown to reproduce theoretical and measured rates. The rates due to heavy particle impacts, while not as favorable as the electron impact rates, compare favorably to values from the literature. Thus, these new extensions to the particle-based chemistry model of Bird provide an accurate method for predicting electronic energy level transition and ionization rates in gases.

Electron-impact excitation of atomic-argon 3p54s-3p55p spectral transitions

International Nuclear Information System (INIS)

Bogdanova, I.P.; Yurgenson, S.V.

1990-01-01

Cross sections of excitation of some spectral lines of argon corresponding to transitions from 3p 5 5p-levels are measured using a pulsed electron beam. Cross sections of level excitation are estimated. It is shown that in transition from 3p 5 4p-levels to 3p 5 5p-levels, the cross section of levels by means of the electron impact decreases 20 times

Electronic phase transitions

CERN Document Server

Kopaev, YuV

1992-01-01

Electronic Phase Transitions deals with topics, which are presently at the forefront of scientific research in modern solid-state theory. Anderson localization, which has fundamental implications in many areas of solid-state physics as well as spin glasses, with its influence on quite different research activities such as neural networks, are two examples that are reviewed in this book. The ab initio statistical mechanics of structural phase transitions is another prime example, where the interplay and connection of two unrelated disciplines of solid-state theory - first principle ele

Electron diffraction and resistivity measurements on the one-dimensional orthorhombic and monoclinic structures of TaS3

International Nuclear Information System (INIS)

Roucau, C.; Ayroles, R.; Monceau, P.

1980-01-01

Electron diffraction patterns are obtained of the orthorhombic and monoclinic structures of TaS 3 . For the orthorhombic structure one set of superlattice spots is observed at (l+-0.5)a*, (m+-0.125)b*, (n+-0.25)c* below 210 K. For the monoclinic structure two sets of superlattice spots are observed, the first one at la*, (m+-0.253)b*, nc* below 240 K, the second one at (l+-0.5)a*, (m+-0.245)b*, (n+-0.5)c* below 160 K. Diffuse scattering lines are present for the two structures. Resistivity measurements are performed on crystals with the two structures which show strong increase of the resistivity indicating metal-semiconducting transitions at the same temperatures where the superlattice spots appear. These transitions are interpreted as successive Peierls transitions on the different types of chains of TaS 3 . Also electron diffraction patterns are shown of NbSe 3 at very low temperatures where the two charge density waves that occur at 145 and 59 K are formed. A comparison is given between TaS 3 and NbSe 3 . (author)

Electronic and magnetic properties of SnS2 monolayer doped with 4d transition metals

Science.gov (United States)

Xiao, Wen-Zhi; Xiao, Gang; Rong, Qing-Yan; Chen, Qiao; Wang, Ling-Ling

2017-09-01

We investigate the electronic structures and magnetic properties of SnS2 monolayers substitutionally doped with 4-d transition-metal through systematic first principles calculations. The doped complexes exhibit interesting electronic and magnetic behaviors, depending on the interplay between crystal field splitting, Hund's rule, and 4d levels. The system doped with Y is nonmagnetic metal. Both the Zr- and Pd-doped systems remain nonmagnetic semiconductors. Doping results in half-metallic states for Nb-, Ru-, Rh-, Ag, and Cd doped cases, and magnetic semiconductors for systems with Mo and Tc dopants. In particular, the Nb- and Mo-doped systems display long-ranged ferromagnetic ordering with Curie temperature above room temperature, which are primarily attributable to the double-exchange mechanism, and the p-d/p-p hybridizations, respectively. Moreover, The Mo-doped system has excellent energetic stability and flexible mechanical stability, and also possesses remarkable dynamic and thermal (500 K) stability. Our studies demonstrate that Nb- and Mo-doped SnS2 monolayers are promising candidates for preparing 2D diluted magnetic semiconductors, and hence will be a helpful clue for experimentalists.

COLLISION STRENGTHS AND EFFECTIVE COLLISION STRENGTHS FOR TRANSITIONS WITHIN THE GROUND-STATE CONFIGURATION OF S III

Energy Technology Data Exchange (ETDEWEB)

Hudson, C. E.; Ramsbottom, C. A.; Scott, M. P., E-mail: c.hudson@qub.ac.uk, E-mail: c.ramsbottom@qub.ac.uk, E-mail: p.scott@qub.ac.uk [Department of Applied Maths and Theoretical Physics, The Queen' s University of Belfast, Belfast BT7 1NN (United Kingdom)

2012-05-01

We have carried out a 29-state R-matrix calculation in order to calculate collision strengths and effective collision strengths for the electron impact excitation of S III. The recently developed parallel RMATRX II suite of codes have been used, which perform the calculation in intermediate coupling. Collision strengths have been generated over an electron energy range of 0-12 Ryd, and effective collision strength data have been calculated from these at electron temperatures in the range 1000-100,000 K. Results are here presented for the fine-structure transitions between the ground-state configurations of 3s {sup 2}3p {sup 23} P{sub 0,1,2}, {sup 1}D{sub 2}, and {sup 1} S{sub 0}, and the values given resolve a discrepancy between two previous R-matrix calculations.

Transition radiation electron beam diagnostic study at ATF

International Nuclear Information System (INIS)

Qiu, X.Z.; Wang, X.J.; Batchelor, K.; Ben-Zvi, I.

1995-01-01

Recently we have started a program to develop transition radiation based electron beam diagnostics at the Accelerator Test Facility at Brookhaven National Laboratory. In this paper, we will discuss a technique to estimate the lower limit in electron beam divergence measurement with single foil transition radiation and two-foil transition radiation interferometer. Preliminary experimental data from 4.5 MeV electron beam will be presented

Temperature dependent optical dispersion and electronic transitions of highly a-axis oriented 0.8Pb(Zn{sub 1/3}Nb{sub 2/3})O{sub 3}-0.2PbTiO{sub 3} films on SrTiO{sub 3} crystals: An ellipsometric evidence

Energy Technology Data Exchange (ETDEWEB)

Li, C.Q.; Zhang, J.Z.; Xu, L.P.; Zhu, J.J.; Duan, Z.H.; Hu, Z.G., E-mail: zghu@ee.ecnu.edu.cn; Chu, J.H.

2016-03-31

The relaxor ferroelectric 0.8Pb(Zn{sub 1/3}Nb{sub 2/3})O{sub 3}-0.2PbTiO{sub 3} (0.8PZN-0.2PT) films have been fabricated on (100) SrTiO{sub 3} substrates by the sol–gel method. The structure, optical properties and electronic transitions have been investigated using X-ray diffraction (XRD), atomic force microscopy, scanning electron microscopy and ellipsometric spectra. The pure perovskite phase with highly a-axis (100)-preferential orientation as well as low screw dislocation are extracted based on high resolution XRD. Moreover, the red-shift trend of the electronic transitions at about 3.01 eV as a function of temperature follows the Bose-Einstein law induced by the electron–phonon interactions and lattice thermal expansion. Interestingly, the different optical behavior and structure variation can be observed at about 500 K, which reveal tetragonal to cubic structural transformations for the 0.8PZN-0.2PT films. It indicates that the potential application of ellipsometric spectra in judging the phase transitions and symmetries of ferroelectric material. - Highlights: • The highly a-axis oriented as well as low screw dislocated films were fabricated. • The temperature-dependent evolution of band gap was investigated. • The tetragonal to cubic structural transformations were observed at about 500 K. • The electronic transition mechanism was discussed mainly by first-principles calculations.

Strongly Coupled Magnetic and Electronic Transitions in Multivalent Strontium Cobaltites.

Science.gov (United States)

Lee, J H; Choi, Woo Seok; Jeen, H; Lee, H-J; Seo, J H; Nam, J; Yeom, M S; Lee, H N

2017-11-22

The topotactic phase transition in SrCoO x (x = 2.5-3.0) makes it possible to reversibly transit between the two distinct phases, i.e. the brownmillerite SrCoO 2.5 that is a room-temperature antiferromagnetic insulator (AFM-I) and the perovskite SrCoO 3 that is a ferromagnetic metal (FM-M), owing to their multiple valence states. For the intermediate x values, the two distinct phases are expected to strongly compete with each other. With oxidation of SrCoO 2.5 , however, it has been conjectured that the magnetic transition is decoupled to the electronic phase transition, i.e., the AFM-to-FM transition occurs before the insulator-to-metal transition (IMT), which is still controversial. Here, we bridge the gap between the two-phase transitions by density-functional theory calculations combined with optical spectroscopy. We confirm that the IMT actually occurs concomitantly with the FM transition near the oxygen content x = 2.75. Strong charge-spin coupling drives the concurrent IMT and AFM-to-FM transition, which fosters the near room-T magnetic transition characteristic. Ultimately, our study demonstrates that SrCoO x is an intriguingly rare candidate for inducing coupled magnetic and electronic transition via fast and reversible redox reactions.

Origin of the strain glass transition in Ti_5_0(Ni_5_0_−_x D_x) alloys

International Nuclear Information System (INIS)

Wang, Xu; Shang, Jia-Xiang; Wang, Fu-He; Chen, Yue

2016-01-01

Direct evidence was recently discovered for the unique strain glass (STG) transition, which breaks the local symmetries (PRL 112, 025701 (2014)). To understand the origin of the STG transition, the effects of doping point defects on Ti_5_0(Ni_5_0_−_x D_x) are investigated using first-principle calculations. The experimental observation that STG only exists in a limited range of chemical composition x is successfully rationalized. The mechanisms that correspond to the division of a system into domains with distinctly different compositions are found to be directly related to a dip in the defect formation energy. - Highlights: • The strain glass transition phenomenon in Ti−Ni-based alloys is rationalized. • The electronic-structure origins of the strain glass transition are uncovered. • The separation of domains with different compositions is explained.

Spin-Polarization-Induced Preedge Transitions in the Sulfur K-Edge XAS Spectra of Open-Shell Transition-Metal Sulfates: Spectroscopic Validation of σ-Bond Electron Transfer.

Science.gov (United States)

Frank, Patrick; Szilagyi, Robert K; Gramlich, Volker; Hsu, Hua-Fen; Hedman, Britt; Hodgson, Keith O

2017-02-06

Sulfur K-edge X-ray absorption spectroscopy (XAS) spectra of the monodentate sulfate complexes [M II (itao)(SO 4 )(H 2 O) 0,1 ] (M = Co, Ni, Cu) and [Cu(Me 6 tren)(SO 4 )] exhibit well-defined preedge transitions at 2479.4, 2479.9, 2478.4, and 2477.7 eV, respectively, despite having no direct metal-sulfur bond, while the XAS preedge of [Zn(itao)(SO 4 )] is featureless. The sulfur K-edge XAS of [Cu(itao)(SO 4 )] but not of [Cu(Me 6 tren)(SO 4 )] uniquely exhibits a weak transition at 2472.1 eV, an extraordinary 8.7 eV below the first inflection of the rising K-edge. Preedge transitions also appear in the sulfur K-edge XAS of crystalline [M II (SO 4 )(H 2 O)] (M = Fe, Co, Ni, and Cu, but not Zn) and in sulfates of higher-valent early transition metals. Ground-state density functional theory (DFT) and time-dependent DFT (TDDFT) calculations show that charge transfer from coordinated sulfate to paramagnetic late transition metals produces spin polarization that differentially mixes the spin-up (α) and spin-down (β) spin orbitals of the sulfate ligand, inducing negative spin density at the sulfate sulfur. Ground-state DFT calculations show that sulfur 3p character then mixes into metal 4s and 4p valence orbitals and various combinations of ligand antibonding orbitals, producing measurable sulfur XAS transitions. TDDFT calculations confirm the presence of XAS preedge features 0.5-2 eV below the rising sulfur K-edge energy. The 2472.1 eV feature arises when orbitals at lower energy than the frontier occupied orbitals with S 3p character mix with the copper(II) electron hole. Transmission of spin polarization and thus of radical character through several bonds between the sulfur and electron hole provides a new mechanism for the counterintuitive appearance of preedge transitions in the XAS spectra of transition-metal oxoanion ligands in the absence of any direct metal-absorber bond. The 2472.1 eV transition is evidence for further radicalization from copper(II), which

Electronic and thermodynamic properties of transition metal elements and compounds

International Nuclear Information System (INIS)

Haeglund, J.

1993-01-01

This thesis focuses on the use of band-structure calculations for studying thermodynamic properties of solids. We discuss 3d-, 4d- and 5d-transition metal carbides and nitrides. Through a detailed comparison between theoretical and experimental results, we draw conclusions on the character of the atomic bonds in these materials. We show how electronic structure calculations can be used to give accurate predictions for bonding energies. Part of the thesis is devoted to the application of the generalized gradient approximation in electronic structure calculations on transition metals. For structures with vibrational disorder, we present a method for calculating averaged phonon frequencies without using empirical information. For magnetic excitations, we show how a combined use of theoretical results and experimental data can yield information on magnetic fluctuations at high temperatures. The main results in the thesis are: Apart for an almost constant shift, theoretically calculated bonding energies for transition metal carbides and nitrides agree with experimental data or with values from analysis of thermochemical information. The electronic spectrum of transition metal carbides and nitrides can be separated into bonding, antibonding and nonbonding electronic states. The lowest enthalpy of formation for substoichiometric vanadium carbide VC 1-X at zero temperature and pressure occurs for a structure containing vacancies (x not equal to 0). The generalized gradient approximation improves theoretical calculated cohesive energies for 3d-transition metals. Magnetic phase transitions are sensitive to the description of exchange-correlation effects in electronic structure calculations. Trends in Debye temperatures can be successfully analysed in electronic structure calculations on disordered lattices. For the elements, there is a clear dependence on the crystal structure (e.g., bcc, fcc or hcp). Chromium has fluctuating local magnetic moments at temperatures well above

Pressure induced insulator–metal transition and giant negative piezoresistance in Pr{sub 0.6}Ca{sub 0.4}Mn{sub 0.96}Al{sub 0.04}O{sub 3} polycrystal

Energy Technology Data Exchange (ETDEWEB)

Arumugam, S., E-mail: sarumugam1963@yahoo.com [Centre for High Pressure Research, School of Physics, Bharathidasan University, Tiruchirapalli 620024, Tamil Nadu (India); Thiyagarajan, R. [Center for High Pressure Science and Technology Advanced Research (HPSTAR), Shanghai 201203 (China); Kalaiselvan, G.; Sivaprakash, P. [Centre for High Pressure Research, School of Physics, Bharathidasan University, Tiruchirapalli 620024, Tamil Nadu (India)

2016-11-01

The effect of external hydrostatic pressure (P) on the magnetization (M) and resistivity (ρ) properties of charge-orbital (CO) ordered-insulating phase-separated manganite Pr{sub 0.6}Ca{sub 0.4}Mn{sub 0.96}Al{sub 0.04}O{sub 3} system is reported here. At ambient P, CO ordering transition and spin-canting in the AFM are observed at 223 K and 55 K respectively in M(T) and ρ(T) measurements. Application of P increases simultaneously the magnitude of magnetization (M) and transition temperature, and weakens the CO ordering in M(T) measurements up to 0.98 GPa. During ρ(T) measurements, P induces an insulator–metallic transition (T{sub IM}) at 1.02 GPa, and further increase of P up to 2.84 GPa leads to increase of T{sub IM} (dT{sub IM}/dP =21.6 K/GPa). ρ at T{sub IM} is reduced about three orders of magnitude at 2.84 GPa, and leads to the giant negative piezoresistance (~98%). These results are analyzed separately in two temperature regions i.e., below and above T{sub IM} by power function equation and small polaronic hopping model respectively. It is understood from these analyses that the application of P suppresses the Jahn–Teller distortions, electron–electron and electron–magnon scattering factors, and induces the insulator–metal transition in Pr{sub 0.6}Ca{sub 0.4}Mn{sub 0.96}Al{sub 0.04}O{sub 3} system. - Highlights: • Application of P on Pr{sub 0.6}Ca{sub 0.4}Mn{sub 0.96}Al{sub 0.04}O{sub 3} reduces resistivity (ρ) remarkably at low-temperatures, and exhibits an insulator to metallic transition at 1.02 GPa. • The reduction in ρ by P is about three orders of magnitude at 2.84 GPa, leads to the giant negative piezoresistance about 98%. • The effect of the suppression of Jahn–Teller distortions, electron–electron and electron–magnon scattering under an applied P exhibits to the metal-Insulator transition. • The phase-separation in this system has been tuned by both internal and external perturbations.

Fast-electron-impact study on excitations of 4p, 4s, and 3d electrons of krypton

International Nuclear Information System (INIS)

Yuan Zhensheng; Zhu Linfan; Liu Xiaojing; Li Wenbin; Cheng Huadong; Xu Kezun; Zhong Zhiping

2002-01-01

Absolute optical oscillator strength densities for the excitations of the electrons 4p, 4s, and 3d have been measured. Their absolute optical oscillator strengths have also been obtained. An enhancement above the 4p ionization threshold in the photoabsorption spectrum was assigned as a delayed maximum which arises from the photoionization process of 4p→εd according to present Dirac-Slater calculation. In the energy region of 4s autoionization, we have observed several features that are absent in previous fast-electron-impact work, but exist in optical measurements. We clarify this discrepancy here. Two Rydberg series of optically forbidden transitions, i.e., 4s -1 ns( 1 S) (n=5,6,7) and 4s -1 nd( 1 D) (n=4,5,6,7) have been observed when the spectrometer worked at conditions with larger momentum transfers, namely, K 2 =0.23 a.u. and 0.67 a.u. Furthermore, the absolute optical oscillator strengths for the 3d excitation have been obtained

Robust s± pairing in CaK (Fe1-xNix) 4As4 (x =0 and 0.05) from the response to electron irradiation

Science.gov (United States)

Teknowijoyo, S.; Cho, K.; Kończykowski, M.; Timmons, E. I.; Tanatar, M. A.; Meier, W. R.; Xu, M.; Bud'ko, S. L.; Canfield, P. C.; Prozorov, R.

2018-04-01

Controlled pointlike disorder introduced by 2.5-MeV electron irradiation was used to probe the superconducting state of single crystals of CaK (Fe1-xNix) 4As4 superconductor at x =0 and 0.05 doping levels. Both compositions show an increase of the residual resistivity and a decrease of the superconducting transition temperature, Tc, at the rate of d Tc/d ρ (Tc) ≈0.19 K/(μ Ω cm ) for x =0 and 0.38 K/(μ Ω cm ) for x =0.05 , respectively. In the Ni-doped compound (x =0.05 ), the coexisting spin-vortex crystal (SVC) magnetic phase is suppressed at the rate of d TN/d ρ (TN) ≈ 0.16 K/(μ Ω cm ). The low-temperature variation of London penetration depth is well approximated by the power-law function, Δ λ (T ) =A Tn , with n ≈2.5 for x =0 and n ≈1.9 for x =0.05 in the pristine state. Detailed analysis of λ (T ) and Tc evolution with disorder is consistent with two effective nodeless energy gaps in the density of states due to robust s± pairing. Overall the behavior of CaK (Fe1-xNix) 4As4 at x =0 is similar to a slightly overdoped Ba1 -yKyFe2As2 at y ≈ 0.5, and at x =0.05 to an underdoped composition at y ≈ 0.2.

Shake-off processes at the electron transitions in atoms

International Nuclear Information System (INIS)

Matveev, V.I.; Parilis, Eh.S.

1982-01-01

Elementary processes in multielectron atoms - radiative and Auger transitions, photoionization and ionization by an electron impact etc. are usually followed by the relaxation of electron shells. The conditions under which such multielectron problem could be solved in the shake-off approximation are considered. The shake-off processes occurring. as a result of the electron transitions are described from the general point of view. The common characteristics and peculiar features of this type of excitation in comparison with the electron shake-off under nuclear transformations are pointed out. Several electron shake-off processes are considered, namely: radiative Auger effect, the transition ''two electrons-one photon'', dipole ionization, spectral line broadening, post collision interaction, Auger decay stimulated by collision with fast electrons, three-electron Auger transitions: double and half Auger effect. Their classification is given according to the type of the electron transition causing the shake-off process. The experimental data are presented and the methods of theoretical description are reviewed. Other similar effects, which could follow the transitions in electron shells are pointed out. The deduction of shake-off approximation is presented, and it is pointed out that this approach is analogous to the distorted waves approximation in the theory of scattering. It was shown that in atoms the shake-off approximation is a very effective method, which allows to obtain the probability of different electronic effects

First identification of the 02+ state in 30Mg via its E0 transition

International Nuclear Information System (INIS)

Schwerdtfeger, Wolfgang Norbert Erik

2008-01-01

The known 1789 keV level in 30 Mg turned out to be a candidate for the 0 2 + state due to its long lifetime of 3.9(4) ns and the absence of a γ transition to the ground state. This triggered our search on the 0 2 + →0 1 + E0 transition in 30 Mg following the β decay of 30 Na: β decay electrons were detected in a scintillation detector, while conversion electrons were focused onto a cooled Si(Li) detector using a Mini-Orange and detected with high resolution, which simultaneously suppresses the high background of β decay electrons. Due to the large Q value of the β decay of 30 Na (17.3 MeV) the suppression of the coincident background induced by high-energy γ rays and subsequently Compton-scattered electrons turned out to be the key challenge for the success of this experiment. In order to optimise the background suppression and thus the sensitivity to weak E0 transitions, offline test measurements using an 90 Y and a 152 Eu source were performed together with GEANT4 simulations. Resulting from these test measurements a highly sensitive experimental setup was designed and built, consequently minimising the amount of high-Z material in the target chamber, reducing X-ray production. As a by-product from test measurements the database value of the half-life of the 0 2 + state in 90 Zr could be corrected by more than 30 % to be t 1/2 =41(1) ns. Finally, in a β decay experiment at the ISOLDE facility at CERN the 0 2 + →0 1 + E0 transition in 30 Mg could be identified at the expected transition energy of 1788 keV proving for the first time shape coexistence at the borderline of the 'Island of Inversion'. This identification allows to determine the electric monopole strength as ρ 2 (E0)=26.2(7.5) x 10 -3 , indicating a rather weak mixing between the states in two potential minima in a simplified two-level mixing model. This result allows to extract the mixing amplitude between the two 0 + states as a=0.179(83). This experimental finding represents the first

Calculation of nuclear excitation in an electron transition

Energy Technology Data Exchange (ETDEWEB)

Pisk, K. (Institut Rudjer Boskovic, Zagreb (Yugoslavia)); Kaliman, Z. (Rijeka Univ. (Yugoslavia). Faculty of Pedagogics); Logan, B.A. (Ottawa Univ., ON (Canada). Ottawa-Carleton Centre for Physics)

1989-11-06

We have made a theoretical investigation of nuclear excitation during an electron transition (NEET). Our approach allows us to express the NEET probabilities in terms of the excited nuclear level width, the energy difference between the nuclear and electron transition, the Coulomb interaction between the initial electron states, and the electron level width. A comparison is made with the available experimental results. (orig.).

Measuring the decay $B^0 \\rightarrow \\pi^- D_s^+$ with sensitivity to the $b \\rightarrow u$ quark transition

CERN Document Server

AUTHOR|(CDS)2092407

In this thesis, the measurement of $\\mathcal{B}(B^0 \\rightarrow \\pi^- D_s^+)$ at LHCb is discussed. $B^0 \\rightarrow \\pi^- D_s^+$ is a non-leptonic tree decay, which only occurs via the $b \\rightarrow u$ quark transition. As a result, it probes the CKM matrix element $|V_{ub}|$. As $B^0 \\rightarrow \\pi^- D_s^+$ is purely non-leptonic, non-factorisable contributions $|a_{NF}|$ from the strong interaction have to be taken into account. They are estimated using $B^0 \\rightarrow D \\bar{D}$ decays while taking non-tree (penguin, exchange and penguin annihilation) contributions into account. It is found that $\\mathcal{B}(B^0 \\rightarrow \\pi^- D_s^+) = (26.7\\pm 2.0(stat.)\\pm 1.5(syst.)\\pm1.6(\\mathcal{B}))\\times 10^{-6}$, which results in $|V_{ub}||a_{NF}| = (3.40\\pm 0.14(\\mathcal{B})\\pm 0.29(ext.))10^{-3}$, where the first uncertainty comes from the measurement of $\\mathcal{B}(B^0 \\rightarrow \\pi^- D_s^+)$ and the second uncertainty from external inputs.

Electronic self-organization in layered transition metal dichalcogenides

Energy Technology Data Exchange (ETDEWEB)

Ritschel, Tobias

2015-10-30

The interplay between different self-organized electronically ordered states and their relation to unconventional electronic properties like superconductivity constitutes one of the most exciting challenges of modern condensed matter physics. In the present thesis this issue is thoroughly investigated for the prototypical layered material 1T-TaS{sub 2} both experimentally and theoretically. At first the static charge density wave order in 1T-TaS{sub 2} is investigated as a function of pressure and temperature by means of X-ray diffraction. These data indeed reveal that the superconductivity in this material coexists with an inhomogeneous charge density wave on a macroscopic scale in real space. This result is fundamentally different from a previously proposed separation of superconducting and insulating regions in real space. Furthermore, the X-ray diffraction data uncover the important role of interlayer correlations in 1T-TaS{sub 2}. Based on the detailed insights into the charge density wave structure obtained by the X-ray diffraction experiments, density functional theory models are deduced in order to describe the electronic structure of 1T-TaS{sub 2} in the second part of this thesis. As opposed to most previous studies, these calculations take the three-dimensional character of the charge density wave into account. Indeed the electronic structure calculations uncover complex orbital textures, which are interwoven with the charge density wave order and cause dramatic differences in the electronic structure depending on the alignment of the orbitals between neighboring layers. Furthermore, it is demonstrated that these orbital-mediated effects provide a route to drive semiconductor-to-metal transitions with technologically pertinent gaps and on ultrafast timescales. These results are particularly relevant for the ongoing development of novel, miniaturized and ultrafast devices based on layered transition metal dichalcogenides. The discovery of orbital textures

Electron capture from H(2s) by H+ at low energies

International Nuclear Information System (INIS)

Blanco, S.A.; Falcon, C.A.; Piacentini, R.D.

1986-01-01

Total cross sections for resonant electron capture by protons from metastable H(2s) targets have been computed in a six-state molecular close-coupling formalism. Transitions between degenerate sublevels of the L shell of the target occurring at large internuclear distances have been taken into account in the impact parameter approximation. Cross sections are presented for impact velocities between 0.05 and 0.3 au. The results are compared with theoretical calculations for capture from H(2s) by Li 3+ , C 6+ and N 7+ . (author)

Variational predictions of transition energies and electron affinities: He and Li ground states and Li, Be, and Mg core-excited states

International Nuclear Information System (INIS)

Fischer, C.F.

1990-01-01

Variational procedures for predicting energy differences of many-electron systems are investigated. Several different calculations for few-electron systems are considered that illustrate the problems encountered when a many-electron system is modeled as a core plus outer electrons. It is shown that sequences of increasingly more accurate calculations for outer correlation may converge yielding wrong transition energies. At the same time, accurate core-polarization calculations overestimate the binding energy, requiring a core-valence correction. For the high-spin, core-excited states of Li, it was found that outer correlation only predicted electron affinities as accurately as full-correlation studies. This observation suggested a prediction of the core-excited 4 P endash 4 S transition in Be - , based on observed 3 P 0 endash 3 P transition energies of the neutral species, predicted electron affinities including only outer correlation, and a core-valence correction, that is shown to be in good agreement with experiment. A similar calculation for Mg - predicts a wavelength of 2895.1 A for this transition

Electron spectroscopic investigation of metal–insulator transition in ...

Indian Academy of Sciences (India)

Unknown

Electronic structure of transition metal (TM) oxides has been under detailed investi- ..... Scientific and Industrial Research, New Delhi for a fellowship. ... Maiti K 1998 Novel electronic structures in transition metal oxides, Ph D thesis, Solid.

Pressure Effects on the Magnetic Phase Transition of Mn3SnC1−xNx (x = 0, 0.5)

International Nuclear Information System (INIS)

Hu Jing-Yu; Zhao Qing; Wen Yong-Chun; Wang Cong; Yao Yuan; Jin Chang-Qing; Yu Ri-Cheng

2012-01-01

The electronic transport properties of Mn 3 SnC and Mn 3 SnC 0.5 N 0.5 were measured under pressures up to 1.8 GPa. At ambient pressure, an abrupt increase of resistance occurs around the temperature of magnetic phase transition in both samples. The transition temperature Tc from paramagnetic to ferrimagnetic state decreases linearly at rates of 12.6 and 6.3K/GPa with pressure for Mn 3 SnC and Mn 3 SnC 0.5 N 0.5 , respectively. This phenomenon could be understood by the Labbe-Jardin tight binding approximation model. (condensed matter: structure, mechanical and thermal properties)

First principles study of structural, electronic, magnetic and elastic properties of Mg{sub 0.75}TM{sub 0.25}S (TM=Mn, Fe, Co, Ni)

Energy Technology Data Exchange (ETDEWEB)

Gous, M.H., E-mail: gousph@hotmail.fr; Meddour, A., E-mail: a_meddour@yahoo.fr; Bourouis, Ch., E-mail: bourouisse_ch@yahoo.fr

2017-01-15

The objective of this work is to predict the structural, electronic, magnetic and elastic properties of Mg{sub 1−x}TM{sub x}S (TM=Mn, Fe, Co and Ni) compound in the zinc blende Ferromagnetic phase using first principal approach. The structural and elastic properties are performed using the generalized gradient approximation proposed by Wu and Cohen(WC-GGA). However, the electronic and magnetic properties have been performed using modified Becke-Johnson potential combined with the LDA correlation (mBJLDA). The results show that all compounds Mg{sub 1−x}Mn{sub x}S, Mg{sub 1−x}Fe{sub x}S and Mg{sub 1−x}Ni{sub x}S exhibit a half-metallic ferromagnetic character with 100% spin-polarization at the Fermi level, except Mg{sub 1−x}Co{sub x}S is a metal. For each compounds study here, the total magnetic momentum is an integer equal to magnetic moments of TM atom in their free space charge value. Due to the p–d hybridization, there is a small local magnetic moment on the Mg and S sites; whereas, the local magnetic moments of TM atom reduce from their free space charge value. In addition, we investigate the mechanical behavior of MgS and Mg{sub 1−x}TM{sub x}S; all compounds studied here are mechanically stable and exhibit a strong anisotropic behavior. - Highlights: • Our results could be a prediction for coming works. • According to our results of electronic properties: Mg{sub 0.75}Co{sub 0.25}S is metal. Mg{sub 0.75}Mn{sub 0.25}S, Mg{sub 0.75}Fe{sub 0.25}S and Mg{sub 0.75}Ni{sub 0.25}S exhibit half-metallic ferromagnetic behavior with 100% spin polarization at Fermi level. • We found that MgS and Mg{sub 0.75}TM{sub 0.25}S (TM=Mn, Fe, Co and Ni) compounds are mechanically stable, ductile materials and have an anisotropic Young's Modulus. • It is likely that these materials have a high Curie temperature.

Metallic 1T-LixMoS2 Cocatalyst Significantly Enhanced the Photocatalytic H2 Evolution over Cd0.5Zn0.5S Nanocrystals under Visible Light Irradiation.

Science.gov (United States)

Du, Hong; Guo, Hong-Li; Liu, Ya-Nan; Xie, Xiao; Liang, Kuang; Zhou, Xiao; Wang, Xin; Xu, An-Wu

2016-02-17

In the present work, metallic 1T-LixMoS2 is utilized as a novel cocatalyst for Cd0.5Zn0.5S photocatalyst. The obtained LixMoS2/Cd0.5Zn0.5S hybrids show excellent photocatalytic performance for H2 generation from aqueous solution containing Na2S and Na2SO3 under splitting visible light illumination (λ ≥ 420 nm) without precious metal cocatalysts. It turns out that a certain amount of intercalating Li(+) ions ultimately drives the transition of MoS2 crystal from semiconductor triagonal phase (2H phase) to metallic phase (1T phase). The distinct properties of 1T-LixMoS2 promote the efficient separation of photoexcited electrons and holes when used as cocatalyst for Cd0.5Zn0.5S photocatalyst. As compared to 2H-MoS2 nanosheets only having edge active sites, photoinduced electrons not only transfer to the edge sites of 1T-LixMoS2, but also to the plane active sites of 1T-LixMoS2 nanosheets. The content of LixMoS2 in hybrid photocatalysts influences the photocatalytic activity. The optimal 1T-LixMoS2 (1.0 wt %)/Cd0.5Zn0.5S nanojunctions display the best activity for hydrogen production, achieving a hydrogen evolution rate of 769.9 μmol h(-1), with no use of noble metal loading, which is about 3.5 times higher than that of sole Cd0.5Zn0.5S, and 2 times higher than that of 2H-MoS2 (1.0 wt %)/Cd0.5Zn0.5S samples. Our results demonstrate that Li(+)-intercalated MoS2 nanosheets with high conductivity, high densities of active sites, low cost, and environmental friendliness are a prominent H2 evolution cocatalyst that might substitute for noble metal for potential hydrogen energy applications.

Importance of correlation effects in hcp iron revealed by a pressure-induced electronic topological transition.

Science.gov (United States)

Glazyrin, K; Pourovskii, L V; Dubrovinsky, L; Narygina, O; McCammon, C; Hewener, B; Schünemann, V; Wolny, J; Muffler, K; Chumakov, A I; Crichton, W; Hanfland, M; Prakapenka, V B; Tasnádi, F; Ekholm, M; Aichhorn, M; Vildosola, V; Ruban, A V; Katsnelson, M I; Abrikosov, I A

2013-03-15

We discover that hcp phases of Fe and Fe(0.9)Ni(0.1) undergo an electronic topological transition at pressures of about 40 GPa. This topological change of the Fermi surface manifests itself through anomalous behavior of the Debye sound velocity, c/a lattice parameter ratio, and Mössbauer center shift observed in our experiments. First-principles simulations within the dynamic mean field approach demonstrate that the transition is induced by many-electron effects. It is absent in one-electron calculations and represents a clear signature of correlation effects in hcp Fe.

Optical transition radiation interferometry for A0 photoinjector

International Nuclear Information System (INIS)

Kazakevich, G.; Novosibirsk, IYF; Edwards, H.; Fliller, R.; Lebedev, V.; Nagaitsev, S.; Santucci, J.; Thurman-Keup, R.; Fermilab; Piot, P.; Fermilab; Northern Illinois U.; Li, J.; Tikhoplav, R.; UCLA

2007-01-01

A charged particle passing through the boundary of two medias with different permittivity values generates Transition Radiation (TR), [1]. The TR is caused by a variation of the particle electric field with variation of the permittivity. The TR for relativistic particles has a wide spectrum with a significant portion in the optical range. The Optical Transition Radiation (OTR) is widely used for a beam profile monitoring and measurements of a beam size. Moreover, OTR can be used to characterize the energy, energy spread and transverse angles in the beam by employing the interference of the OTR from two thin films [2] inserted in the beam trajectory. This method has been applied in number of works [3-5] demonstrating high results and good coincidence in measurements and calculations. In this paper we present and discuss in details a simulation of the interference pattern in several experimental setups. We consider the main optical effects, for diagnostics for the beam properties at A0 Photoinjector and the ILC module test area (NML) in a wide range of electron beam energy. In this paper, we first derive the OTR intensity formula for a single film at 90 degrees to the beam, then for two films at normal incidence, and finally with films at 45 degree incidence to the beam. The last section illustrates application with beam parameters like those at the A0 Photoinjector (electron energy 15 MeV)

Quantum phase transitions of strongly correlated electron systems

International Nuclear Information System (INIS)

Imada, Masatoshi

1998-01-01

Interacting electrons in solids undergo various quantum phase transitions driven by quantum fluctuations. The quantum transitions take place at zero temperature by changing a parameter to control quantum fluctuations rather than thermal fluctuations. In contrast to classical phase transitions driven by thermal fluctuations, the quantum transitions have many different features where quantum dynamics introduces a source of intrinsic fluctuations tightly connected with spatial correlations and they have been a subject of recent intensive studies as we see below. Interacting electron systems cannot be fully understood without deep analyses of the quantum phase transitions themselves, because they are widely seen and play essential roles in many phenomena. Typical and important examples of the quantum phase transitions include metal-insulator transitions, (2, 3, 4, 5, 6, 7, 8, 9) metal-superconductor transitions, superconductor-insulator transitions, magnetic transitions to antiferromagnetic or ferromagnetic phases in metals as well as in Mott insulators, and charge ordering transitions. Here, we focus on three different types of transitions

Electronic and magnetic properties of R0.5A0.5MnO3 compounds (R=Gd, Dy, Ho, Er; A=Sr, Ca)

International Nuclear Information System (INIS)

Terai, T.; Sasaki, T.; Kakeshita, T.; Fukuda, T.; Saburi, T.; Kitagawa, H.; Kindo, K.; Honda, M.

2000-01-01

Electronic and magnetic properties of the perovskitelike compounds of R 0.5 A 0.5 MnO 3 (R=Gd, Dy, Ho, Er; A=Sr, Ca) have been studied by measuring lattice parameter, electrical resistivity, magnetic susceptibility, and magnetization. All the Sr-doped compounds show a transition from a paramagnetic insulator to a spin-glass-like insulator at T g , even though the manganite La 0.5 Ca 0.5 MnO 3 , with nearly the same tolerance factor t, have been shown by others, to have different transitions. On the other hand, all the Ca-doped compounds show a charge-ordering transition at T CO and show a transition from a paramagnetic insulator to a canted antiferromagnetic insulator and/or a spin-glass-like insulator at T CA below T CO . These transition temperatures decrease with decreasing t. In the compound of Gd 0.5 Ca 0.5 MnO 3 , the collapse of the charge ordering has been observed under a pulsed high magnetic field of 45 T at 4.2 K. On the other hand, in the compound of Gd 0.5 Sr 0.5 MnO 3 , the magnetization process depends on the strength of magnetic field. These electronic and magnetic properties depend not only on the tolerance factor but also the variance (second moment) of the A-site ion radii distribution

High-pressure studies on nanocrystalline borderline Co1-xFexS2 (x = 0.4 and 0.5) using Mössbauer spectroscopic and electrical resistivity techniques up to 8 GPa

Science.gov (United States)

Chandra, Usha; Sharma, Pooja; Parthasarathy, G.

2016-12-01

Like bulk, Co1-xFexS2 nanoparticles also display an anomaly at x = 0.5. The borderline contiguous Co1-xFexS2 (x = 0.4 and 0.5) nanoparticles were synthesized with colloidal method and characterized for pyrite structure using various techniques, viz., X-ray diffraction, energy dispersive X-ray analysis (EDAX), S K-edge X-ray absorption near edge spectra, transmission electron microscopy (TEM) and Fourier transformed infra-red spectroscopy. The report presents the effect of high pressure on the borderline compositions using the Mössbauer spectroscopic and electrical resistivity techniques. Magnetic measurements on the system showed drastic lowering of Tc due to nanosize of the particles. With increased pressure, quadrupole splitting showed an expected trend of increase to attain a peak representing a second-order phase transition between 4 and 5 GPa for both the compositions. The pressure coefficient of electrical resistivity varied from -0.02 GPa to -0.06 GPa across transition pressure indicating a sluggish nature of transition. This is the first report of pressure effect on nanosized borderline compositions.

Transition to H-mode by energetic electrons

International Nuclear Information System (INIS)

Itoh, Kimitaka; Itoh, Sanae.

1992-07-01

Effect of the electron loss due to the toroidal ripple on an H-mode transition is studied. When energetic electrons exist in tokamaks, e.g., in the case of the current drive by lower hybrid (LH) waves, the edge electric field can show the bifurcation to the more positive value. In this state, both the electron loss and ion loss (such as loss cone loss) are reduced. The criterion for the transition is derived. Comparison with H-mode in JT-60 LH plasma shows a qualitative agreement. (author)

Transition to electronic publishing

Science.gov (United States)

Bowning, Sam

Previous communications have described some of the many changes that will occur in the next few months as AGU makes the transition to fully electronic publishing. With the advent of the new AGU electronic publishing system, manuscripts will be submitted, edited, reviewed, and published in electronic formats. This piece discusses how the electronic journals will differ from the print journals. Electronic publishing will require some adjustments to the ways we currently think about journals from our perspective of standard print versions. Visiting the Web site of AGU's Geochemistry, Geophysics, Geosystems (G-Cubed) is a great way to get familiar with the look and feel of electronic publishing. However, protocols, especially for citations of articles, are still evolving. Some of the biggest changes for users of AGU publications may be the lack of page numbers, the use of a unique identifier (DOI),and changes in citation style.

The 2s2p 4P0sub(5/2) - 2p24Psup(e)sub(5/2)-transition in O VI

International Nuclear Information System (INIS)

Sjoedin, R.; Pihl, J.; Hallin, R.; Lindskog, J.; Marelius, A.

1976-03-01

The Li-like doubly excited transitions 2s2p 4 P 0 sub(5/2) - 2p 2 4 Psup(e)sub(5/2) in O VI has been studied with the beam-foil technique. Oxygen ion beams with energies between 4.5 to 9 MeV were used. The wavelength of the transition was measured to 944.0+-0.5 A and the lifetime for the upper level 2p 2 4 Psup(e) was measured to be 0.51+-0.04 ns. (Auth.)

First measurement of CP violation using $B^0_s \\to K^{\\ast 0}\\bar{K}^{\\ast 0}$ decays

CERN Multimedia

CERN. Geneva

2017-01-01

Precision measurements of direct and mixing-induced $C\\!P$-violating observables in neutral $B^0_s$-meson decays are amongst the most promising ways to look for signs of new physics in the flavour sector. The $C\\!P$-violating phase $\\phi_s$, which arises in the interference between the amplitudes of direct $B^0_s$-meson decay and the decay after oscillation in $b \\to q\\bar{q}s$ transitions, is particularly interesting because the Standard Model expectation for its value is both very small and precise. In this talk, an overview of the current experimental status and latest developments in this area will be presented, notably including a novel LHCb measurement of $\\phi_s$ performed for the first time ever using the $B^0_s \\to (K^+\\pi^-)(K^-\\pi^+)$ decay. This decay proceeds via a $b \\to d\\bar{d}s$ transition, which can only occur at loop level in the Standard Model, thus providing a sensitive probe for new physics.

Electron-diffraction and spectroscopical characterisation of ultrathin ZnS films grown by molecular beam epitaxy on GaP(0 0 1)

International Nuclear Information System (INIS)

Zhang, L.; Szargan, R.; Chasse, T.

2004-01-01

ZnS films were grown by molecular beam epitaxy employing a single compound effusion cell on GaP(0 0 1) substrate at different temperatures, and characterised by means of low energy electron diffraction, X-ray and ultra-violet photoelectron spectroscopy, angle-resolved ultra-violet photoelectron spectroscopy and X-ray emission spectroscopy. The GaP(0 0 1) substrate exhibits a (4x2) reconstruction after Ar ion sputtering and annealing at 370 deg. C. Crystal quality of the ZnS films depends on both film thickness and growth temperature. Thinner films grown at higher temperatures and thicker films grown at lower temperatures have better crystal quality. The layer-by-layer growth mode of the ZnS films at lower (25, 80 and 100 deg. C) temperatures changes to layer-by-layer-plus-island mode at higher temperatures (120, 150 and 180 deg. C). A chemical reaction takes place and is confined to the interface. The valence band offset of the ZnS-GaP heterojunction was determined to be 0.8±0.1 eV. Sulphur L 2,3 emission spectra of ZnS powder raw material and the epitaxial ZnS films display the same features, regardless of the existence of the Ga-S bonding in the film samples

Structural phase transition at the percolation threshold in epitaxial (La0.7Ca0.3MnO3)1-x:(MgO)x nanocomposite films.

Science.gov (United States)

Moshnyaga, V; Damaschke, B; Shapoval, O; Belenchuk, A; Faupel, J; Lebedev, O I; Verbeeck, J; van Tendeloo, G; Mücksch, M; Tsurkan, V; Tidecks, R; Samwer, K

2003-04-01

'Colossal magnetoresistance' in perovskite manganites such as La0.7Ca0.3MnO3 (LCMO), is caused by the interplay of ferro-paramagnetic, metal-insulator and structural phase transitions. Moreover, different electronic phases can coexist on a very fine scale resulting in percolative electron transport. Here we report on (LCMO)1-x:(MgO)x (0 strain. The largest colossal magnetoresistance of 10(5)% was observed at the percolation threshold in the conductivity at xc 0.3, which is coupled to a structural phase transition from orthorhombic (0 < x < or 0.1) to rhombohedral R3c structure (0.33 < or = x < or = 0.8). An increase of the Curie temperature for the Rc phase was observed. These results may provide a general method for controlling the magnetotransport properties of manganite-based composite films by appropriate choice of the second phase.

On the possibility of developing quasi-CW high-power high-pressure laser on 4p-4s transition of ArI with electron beam—optical pumping: quenching of 4s (3P2) lower laser level

Science.gov (United States)

Ionin, A. A.; Kholin, I. V.; L'dov, A. Yu; Seleznev, L. V.; Ustinovskii, N. N.; Zayarnyi, D. A.

2017-12-01

A new electron beam-optical procedure is proposed for quasi-cw pumping of high-pressure large-volume He-Ar laser on the 4p[1/2]1-4s[3/2]20 argon atom transition at the wavelength of 912.5 nm. It consists of creation and maintenance of a necessary density of the 4s[3/2]20 metastable state in the gain medium by a fast electron beam and subsequent optical pumping of the upper laser level via the classical three-level scheme using a laser diode. Absorption probing is used to study collisional quenching of Ar* metastable in electron-beam-excited high-pressure He-Ar mixtures with a low content of argon. The rate constants for plasma-chemical reactions Ar*  +  He  +  Ar  >  Ar2*   +  He (3.6  ±  0.4)  ×  10-33 cm6 s-1, Ar*  +  2He  >  HeAr*  +  He (4.4  ±  0.9)  ×  10-36 cm6 s-1 and Ar*  +  He  >  Products  +  He (2.4  ±  0.3)  ×  10-15 cm3 s-1 were for the first time measured.

Positron probes of the Ge(1 0 0) surface: The effects of surface reconstructions and electron-positron correlations on positron trapping and annihilation characteristics

International Nuclear Information System (INIS)

Fazleev, N.G.; Jung, E.; Weiss, A.H.

2007-01-01

Positron annihilation induced Auger electron spectroscopy (PAES) has been applied to study the Ge(1 0 0) surface. The high-resolution PAES spectrum from the Ge(1 0 0) surface displays several strong Auger peaks corresponding to M 4,5 N 1 N 2,3 , M 2,3 M 4,5 M 4,5 , M 2,3 M 4,5 V and M 1 M 4,5 M 4,5 Auger transitions. The integrated peak intensities of Auger transitions are used to obtain experimental annihilation probabilities for the Ge 3d and 3p core level electrons. These experimental results are analyzed by performing calculations of positron surface states and annihilation characteristics of surface trapped positrons with relevant Ge core-level electrons for the non-reconstructed and reconstructed Ge(1 0 0)-p(2 x 1), Ge(1 0 0)-p(2 x 2) and Ge(1 0 0)-c(4 x 2) surfaces. It is found that the positron surface state wave function extends into the Ge lattice in the regions where atoms are displaced from their ideal terminated positions due to reconstructions. Estimates of the positron binding energy and the positron annihilation characteristics reveal their sensitivity to the specific atomic structure of the topmost layers of Ge(1 0 0). A comparison with PAES data reveals an agreement with theoretical core annihilation probabilities for the Auger transitions considered

Spin transitions in La{sub 0.7} Ba{sub 0.3}CoO{sub 3} thin films revealed by combining Raman spectroscopy and X-ray diffraction

Energy Technology Data Exchange (ETDEWEB)

Othmen, Zied; Oueslati, Meherzi [Unité Nanomatériaux et Photonique, Faculty of Sciences of Tunis, Tunis El-Manar University, 2092 Tunis (Tunisia); Copie, Olivier; Gemeiner, Pascale; Dkhil, Brahim [Laboratoire Structures, Propriétés et Modélisation des Solides, Centrale Supélec, CNRS-UMR 8580, Université Paris-Saclay (France); Daoudi, Kais [Unité Nanomatériaux et Photonique, Faculty of Sciences of Tunis, Tunis El-Manar University, 2092 Tunis (Tunisia); Department of Applied Physics and Astronomy, College of Sciences, University of Sharjah, P.O. Box 27272, Sharjah (United Arab Emirates); Boudard, Michel [Univ. Grenoble Alpes, LMGP, F-38000 Grenoble (France)

2016-07-07

In cobaltite, the spin states transitions of Co{sup 3+/4+} ions govern the magnetic and electronic conduction properties. These transitions are strain-sensitive and can be varied using external parameters, including temperature, hydrostatic pressure, or chemical stresses through ionic substitutions. In this work, using temperature dependent Raman spectroscopy and X-ray diffraction, the epitaxial strain effects on both structural and vibrational properties of La{sub 0.7} Ba{sub 0.3} CoO{sub 3} (LBCO) cobaltite thin films are investigated. All Raman active phonon modes as well as the structure are found to be strongly affected. Both Raman modes and lattice parameter evolutions show temperature changes correlated with magnetic and electronic transitions properties. Combining Raman spectroscopy and X-ray diffraction appears as a powerful approach to probe the spin transition in thin film cobaltite. Our results provide insight into strong spin-charge-phonon coupling in LBCO thin film. This coupling manifests as vibrational transition with temperature in the Raman spectra near the ferromagnetic spin ordered transition at 220 K.

Study of CP violation in the channel B{sub d}{sup 0} {yields} J/{psi}(ee)K{sub S}{sup 0}, identification and reconstruction of electrons in the LHCb experiment; Etude de la violation de CP dans le canal B{sub d}{sup 0} {yields} J/{psi}(ee)K{sub S}{sup 0}, identification et reconstruction des electrons dans l'experience LHCb

Energy Technology Data Exchange (ETDEWEB)

Terrier, H

2005-04-15

LHCb experiment has been designed in order to do precise measurements of CP violation and rare decays with B mesons. In 2000, the collaboration decided to modify the spectrometer in order to minimize the amount of matter seen by particles and to optimize the trigger. This thesis was done in this context and is divided into 3 parts. The first part is relative to the electron identification and to the recovery of Bremsstrahlung photons emitted by electrons when they pass through matter. Electron identification is mainly based on information provided by calorimeter system but also uses RICH and muon system. A method based on reference histograms had been developed which combine information provided by these detectors. Electron identification efficiency, for electrons in ECAL acceptance is 95% and the pion mis-identification rates 0.8% with a 65% purity of electron sample. Bremsstrahlung recovery allows the selection of J/{phi} decaying in e{sup +}e{sup -} pair and of B{sub d}{sup 0} {yields} J/{phi}(ee)K{sub S}{sup 0} channel which are described in the second part. The selection of this channel was developed in order to get an acceptable selection efficiency with a good rejection of background. A set of kinematic and topological cuts were designed and total selection efficiency is 0.176%, corresponding to 28000 untagged events reconstructed by year, with a ratio B/S belonging to [0.017;0.069] (at 90% of confidence level) for inclusive bb-bar background. In the third part, B meson flavour tagging is presented. The addition of information provided by the vertex locator allows to reject electron coming from conversion and to improve slightly the performances. The LHCb sensibility to sin(2{beta}) from B{sup 0} {yields} J/{psi}K{sub S}{sup 0} decay is also determined. The statistical error, expected after one year of data collecting, corresponding to an integrated luminosity of 2 fb{sup -1} and bb-bar pair cross section of 0.5 mb, varies from 0.015 to 0.020 according to

Superconductivity in REO0.5F0.5BiS2 with high-entropy-alloy-type blocking layers

Science.gov (United States)

Sogabe, Ryota; Goto, Yosuke; Mizuguchi, Yoshikazu

2018-05-01

We synthesized new REO0.5F0.5BiS2 (RE: rare earth) superconductors with high-entropy-alloy-type (HEA-type) REO blocking layers. The lattice constant a systematically changed in the HEA-type samples with the RE concentration and the RE ionic radius. A sharp superconducting transition was observed in the resistivity measurements for all the HEA-type samples, and the transition temperature of the HEA-type samples was higher than that of typical REO0.5F0.5BiS2. The sharp superconducting transition and the enhanced superconducting properties of the HEA-type samples may indicate the effectiveness of the HEA states of the REO blocking layers in the REO0.5F0.5BiS2 system.

Absolute transition probabilities of 5s-5p transitions of Kr I from interferometric measurements in LTE-plasmas

International Nuclear Information System (INIS)

Kaschek, K.; Ernst, G.K.; Boetticher, W.

1984-01-01

Absolute transition probabilities of nine 5s-5p transitions of Kr I have been evaluated by using the hook method. The plasma was produced in a shock tube. The population density of the 5s-levels was calculated, under the assumption of LTE, from the electron density and the ground state number measured by means of a dual wavelength interferometer. An evaluation is given which proves the validity of the LTE assumption. (orig.)

2s 2p 3P10 → 2s21S0 intercombination line in beryllium-like krypton, molybdenum and tungsten

International Nuclear Information System (INIS)

Glass, R.

1979-01-01

Transition probabilities are evaluated for the 2s 2p 3 P 1 0 → 2s 2 1 S 0 transition in beryllium-like ions for krypton, molybdenum and tungsten, using configuration-interaction wavefunctions. The importance of the 2s 3p 1 P 1 0 configuration is considered

Plasma effects on the metastable H0(2s) atom

International Nuclear Information System (INIS)

Benage, J.F. Jr.

1986-01-01

Atomic radiative processes that occur in plasmas have long been of interest of plasma physicists. The process investigated here is atomic dipole transitions, specifically transitions from the metastable 2s to the 2p in hydrogen, which are induced by processes that occur in the plasma. An experiment was done to measure the rate of transitions from 2s to 2p in hydrogen. This experiment was divided into two sections. The first was to measure the transition rate in a near equilibrium plasma. The second section measured the transition rate when RF oscillations were imposed on the plasma. Results of the first part show that microscopic fluctuating electric fields produced by the motions of the charged particles induce transitions from 2s to 2p in hydrogen. The magnitude of this effect is compared to predicted transition rates due to collisions with electrons and ions and to rates predicted for an equilibrium plasma. In the second part, the plasma was shown to act as a filter, preventing transitions from being caused by the RF unless the RF was in the range where plasma waves could be launched. The interpretation given for this effect is that, when the oscillations are inducing transitions, it is because plasma waves are being launched in the plasma and it is these waves that are inducing the transitions

LCLS-S1 optical transition radiation monitor

International Nuclear Information System (INIS)

Berg, W.J.; Yang, B.; Erwin, L.L.; Shoaf, S.E.

2008-01-01

Argonne National Laboratory has developed a high- resolution optical transition radiation (OTR) imaging monitor for the Linac Coherent Light Source (LCLS) injection linac at SLAC. The imaging station,OTR-S1, will be located at the S1 spectrometer with a beam energy of 135 MeV. The system will be used to acquire 2-D transverse beam distributions of the accelerated photocathode-gun-generated electron beam. We anticipate an average beam current of 0.2 to 1 nC and nominal beam spot size of 130 mum (sigmax), 100 mum (sigmay). The imaging system was designed for a field of view x/y: 10 times 7.5 mm. The spatial resolution of ∼12 microns was verified over the central 5times4 mm region in the visible. A 12-bit digital camera acquires the image and a Mac-based digital frame-capturing system was employed for the initial lab-based performance testing of the device. We report on system development, testing methods, and data analysis.

Laser spectroscopic studies of the pure rotational U0(0) and W0(0) transitions of solid parahydrogen

International Nuclear Information System (INIS)

Chan, M.; Lee, S.S.; Okumura, M.; Oka, T.

1991-01-01

High resolution spectrum of multipole-induced transitions of solid parahydrogen was recorded using diode and difference frequency laser spectroscopy. The J=4 left-arrow 0 pure rotational U 0 (0) transition observed in the diode spectrum agrees well in frequency with the value reported by Balasubramanian et al. [Phys. Rev. Lett. 47, 1277 (1981)] but we observed a spectral width smaller by about a factor of 4. The J=6 left-arrow 0 W 0 (0) transition was observed to be exceedingly sharp, with a width of ∼70 MHz, using a difference frequency spectrometer with tone-burst modulation. This transition is composed of three components with varying relative intensity depending upon the direction of polarization of laser radiation. These components were interpreted as the splitting of the M levels in the J=6 state due to crystal field interactions. In addition, a new broad feature was found at 2452.4 cm -1 in the low resolution Fourier-transform infrared (FTIR) spectrum of solid hydrogen and was assigned to be the phonon branch W R (0) transition of the W 0 (0) line. The selection rules, crystal field splitting of J=4 and J=6 rotons, and the measured linewidth based on these observations are discussed

Search for B^0 meson decays to \\pi^0 K^0_S K^0_S, \\eta K^0_S K^0_S, and \\eta^{\\prime}K^0_S K^0_S

Energy Technology Data Exchange (ETDEWEB)

Aubert, B.

2009-05-08

We describe searches for B{sup 0} meson decays to the charmless final states {pi}{sup 0}K{sub S}{sup 0}K{sub S}{sup 0}, {eta}K{sub S}{sup 0}K{sub S}{sup 0}, and {eta}{prime}K{sub S}{sup 0}K{sub S}{sup 0}. The data sample corresponds to 467 x 10{sup 6} B{bar B} pairs produced in e{sup +}e{sup -} annihilation and collected with the BABAR detector at the SLAC National Accelerator Laboratory. We find no significant signals and determine the 90% confidence level upper limits on the branching fractions, in units of 10{sup -7}, {Beta}(B{sup 0} {yields} {pi}{sup 0}K{sub S}{sup 0}K{sub S}{sup 0}) < 12, {Beta}(B{sup 0} {yields} {eta}K{sub S}{sup 0}K{sub S}{sup 0}) < 10, and {Beta}(B{sup 0} {yields} {eta}{prime}K{sub S}{sup 0}K{sub S}{sup 0}) < 20.

Magnetic and magnetocaloric properties of itinerant-electron system Hf{sub 1−x}Ta{sub x}Fe{sub 2} (x = 0.125 and 0.175)

Energy Technology Data Exchange (ETDEWEB)

Diop, L.V.B. [Univ. Grenoble Alpes, Inst NEEL, F-38042 Grenoble (France); CNRS, Inst NEEL, F-38042 Grenoble (France); Kastil, J. [Univ. Grenoble Alpes, Inst NEEL, F-38042 Grenoble (France); CNRS, Inst NEEL, F-38042 Grenoble (France); Institute of Physics AS CR v.v.i., Na Slovance 2, 182 21 Prague 8 (Czech Republic); Isnard, O. [Univ. Grenoble Alpes, Inst NEEL, F-38042 Grenoble (France); CNRS, Inst NEEL, F-38042 Grenoble (France); Arnold, Z.; Kamarad, J. [Institute of Physics AS CR v.v.i., Na Slovance 2, 182 21 Prague 8 (Czech Republic)

2015-04-05

Highlights: • First report of the direct measurement of ΔT{sub ad} in Hf{sub 1−x}Ta{sub x}Fe{sub 2} compounds. • ΔT{sub ad} reach values of 2.5 K under μ{sub 0}ΔH = 3 T for x = 0.175 compound. • A field induced metamagnetic phase transition has been observed. - Abstract: Intrinsic magnetic properties and magnetocaloric effect (MCE) have been investigated for Hf{sub 1−x}Ta{sub x}Fe{sub 2} (x = 0.125 and 0.175) itinerant-electron compounds which exhibit a temperature-induced transition from the ferromagnetic (FM) to the antiferromagnetic (AFM) state. Upon increasing Ta concentration, the ferromagnetic ordering temperature strongly decreases with decreasing the lattice parameters and both the isothermal magnetic entropy change ΔS{sub M} and the adiabatic temperature change ΔT{sub ad} are enhanced. An adiabatic temperature change of ΔT{sub ad} = 2 and 2.5 K was observed in Hf{sub 0.875}Ta{sub 0.125}Fe{sub 2} and Hf{sub 0.825}Ta{sub 0.175}Fe{sub 2}, respectively, for a magnetic field change of 3 T. Therefore, the partial substitution of Ta for Hf is highly effective in the enhancement of the magnetocaloric effect in Hf{sub 1−x}Ta{sub x}Fe{sub 2} systems. In addition substitution can be used to tune both the transition temperature but also the magnetic transition from first toward second order type.

The effect of electron and hole doping on the thermoelectric properties of shandite-type Co3Sn2S2

OpenAIRE

Mangelis, Panagiotis; Vaqueiro, Paz; Jumas, Jean-Claude; da Silva, Ivan; Smith, Ronald I; Powell, Anthony V

2017-01-01

Electron and hole doping in Co3Sn2S2, through chemical substitution of cobalt by the neighbouring elements, nickel and iron, affects both the structure and thermoelectric properties. Electron doping to form Co3-xNixSn2S2 (0 ≤ x ≤ 3) results in an expansion of the kagome layer and materials become increasingly metallic as cobalt is substituted. Conversely, hole doping in Co3-xFexSn2S2 (0 ≤ x ≤ 0.6) leads to a transition from metallic to n-type semiconducting behaviour at x = 0.5. Iron substitu...

First-principles study of hydrogen dissociation and diffusion on transition metal-doped Mg(0 0 0 1) surfaces

International Nuclear Information System (INIS)

Wang, Zhiwen; Guo, Xinjun; Wu, Mingyi; Sun, Qiang; Jia, Yu

2014-01-01

First-principles calculations within the density functional theory (DFT) have been carried out to study hydrogen molecules dissociation and diffusion on clean and transition metals (TMs) doped Mg(0 0 0 1) surfaces following Pozzo et al. work. Firstly, the stability of Mg(0 0 0 1) surface doped with transition metals atom has been studied. The results showed that transition metals on the left of the table tend to substitute Mg in the second layer, while the other transition metals prefer to substitute Mg in the first layer. Secondly, we studied hydrogen molecules dissociation and diffusion on clean and Mg(0 0 0 1) surfaces which the transition metal atoms substituted both in the first layer and second layer. When transition metal atoms substitute in the first layer, the results agree with the Pozzo et al. result; when transition metal atoms substitute in the second layer, the results showed that the transition metals on the left of the periodic table impact on the dissociation barriers is less. However, for the transition metals (Mn, Fe, Co, Ni) on the right, there is a great impact on the barriers. The transition metals doped surfaces bind the dissociated H atoms loosely, making them easily diffused. The results further reveal that the Fe dopant on the Mg surface is the best choice for H 2 dissociation and hydrogen storage.

Electron-doping by hydrogen in transition-metal dichalcogenides

Science.gov (United States)

Oh, Sehoon; Im, Seongil; Choi, Hyoung Joon

Using first-principles calculations, we investigate the atomic and electronic structures of 2H-phase transition-metal dichalcogenides (TMDC), 2H-MX2, with and without defects, where M is Mo or W and X is S, Se or Te. We find that doping of atomic hydrogen on 2H-MX2 induces electron doping in the conduction band. To understand the mechanism of this electron doping, we analyze the electronic structures with and without impurities. We also calculate the diffusion energy barrier to discuss the spatial stability of the doping. Based on these results, we suggest a possible way to fabricate elaborately-patterned circuits by modulating the carrier type of 2H-MoTe2. We also discuss possible applications of this doping in designing nano-devices. This work was supported by NRF of Korea (Grant No. 2011-0018306) and KISTI supercomputing center (Project No. KSC-2016-C3-0052).

Electronic topological transitions in Zn under compression

Science.gov (United States)

Kechin, Vladimir V.

2001-01-01

The electronic structure of hcp Zn under pressure up to 10 GPa has been calculated self-consistently by means of the scalar relativistic tight-binding linear muffin-tin orbital method. The calculations show that three electronic topological transitions (ETT's) occur in Zn when the c/a axial ratio diminishes under compression. One transition occurs at c/a~=1.82 when the ``needles'' appear around the symmetry point K of the Brillouin zone. The other two transitions occur at c/a~=3, when the ``butterfly'' and ``cigar'' appear simultaneously both around the L point. It has been shown that these ETT's are responsible for a number of anomalies observed in Zn at compression.

Positron probes of the Ge(1 0 0) surface: The effects of surface reconstructions and electron-positron correlations on positron trapping and annihilation characteristics

Energy Technology Data Exchange (ETDEWEB)

Fazleev, N.G. [Department of Physics, University of Texas at Arlington, Box 19059, Arlington, TX 76019-0059 (United States) and Department of Physics, Kazan State University, Kazan 420008 (Russian Federation)]. E-mail: Fazleev@uta.edu; Jung, E. [Department of Physics, University of Texas at Arlington, Box 19059, Arlington, TX 76019-0059 (United States); Weiss, A.H. [Department of Physics, University of Texas at Arlington, Box 19059, Arlington, TX 76019-0059 (United States)

2007-08-15

Positron annihilation induced Auger electron spectroscopy (PAES) has been applied to study the Ge(1 0 0) surface. The high-resolution PAES spectrum from the Ge(1 0 0) surface displays several strong Auger peaks corresponding to M{sub 4,5}N{sub 1}N{sub 2,3}, M{sub 2,3}M{sub 4,5}M{sub 4,5}, M{sub 2,3}M{sub 4,5}V and M{sub 1}M{sub 4,5}M{sub 4,5} Auger transitions. The integrated peak intensities of Auger transitions are used to obtain experimental annihilation probabilities for the Ge 3d and 3p core level electrons. These experimental results are analyzed by performing calculations of positron surface states and annihilation characteristics of surface trapped positrons with relevant Ge core-level electrons for the non-reconstructed and reconstructed Ge(1 0 0)-p(2 x 1), Ge(1 0 0)-p(2 x 2) and Ge(1 0 0)-c(4 x 2) surfaces. It is found that the positron surface state wave function extends into the Ge lattice in the regions where atoms are displaced from their ideal terminated positions due to reconstructions. Estimates of the positron binding energy and the positron annihilation characteristics reveal their sensitivity to the specific atomic structure of the topmost layers of Ge(1 0 0). A comparison with PAES data reveals an agreement with theoretical core annihilation probabilities for the Auger transitions considered.

Optical Response of Cu1-xZnxIr2S4 Due to Metal--Insulator Transition

International Nuclear Information System (INIS)

Chen, L.; Matsunami, M.; Nanba, T.; Cao, G.; Suzuki, H.; Isobe, M.; Matsumoto, T.

2003-01-01

The mother material CuIr 2 S 4 of the thiospinel system Cu 1-x Zn x Ir 2 S 4 undergoes a temperature-induced metal--insulator (Mi) transition. We report the temperature dependence of the optical reflection spectra of Cu 1-x Zn x Ir 2 S 4 (x ≤ 0.5) at the temperatures of 8-300 K in the energy regions of 0.005--30 eV in order to study the change in the electronic structure due to the Zn substitution for Cu. Zn substitution induced mainly the splitting of the hybridization band between the Ir-5d(t 2g ) and S-3 p states crossing the E F . Obtained optical conductivity (σ ) spectrum is discussed in relation to the change in the electronic structure close to the E F . (author)

Polaronic transport and thermoelectricity in Fe1 -xCoxSb2S4 (x =0 , 0.1, and 0.2)

Science.gov (United States)

Liu, Yu; Kang, Chang-Jong; Stavitski, Eli; Du, Qianheng; Attenkofer, Klaus; Kotliar, G.; Petrovic, C.

2018-04-01

We report a study of Co-doped berthierite Fe1 -xCoxSb2S4 (x =0 , 0.1, and 0.2). The alloy series of Fe1 -xCoxSb2S4 crystallize in an orthorhombic structure with the Pnma space group, similar to FeSb2, and show semiconducting behavior. The large discrepancy between activation energy for conductivity, Eρ (146 ˜270 meV ), and thermopower, ES (47 ˜108 meV ), indicates the polaronic transport mechanism. Bulk magnetization and heat-capacity measurements of pure FeSb2S4 (x =0 ) exhibit a broad antiferromagnetic transition (TN=46 K ) followed by an additional weak transition (T*=50 K ). Transition temperatures (TN and T*) slightly decrease with increasing Co content x . This is also reflected in the thermal conductivity measurement, indicating strong spin-lattice coupling. Fe1 -xCoxSb2S4 shows relatively high value of thermopower (up to ˜624 μ V K-1 at 300 K) and thermal conductivity much lower when compared to FeSb2, a feature desired for potential applications based on FeSb2 materials.

Observation of strongly forbidden solid effect dynamic nuclear polarization transitions via electron-electron double resonance detected NMR

Energy Technology Data Exchange (ETDEWEB)

Smith, Albert A.; Corzilius, Björn; Haze, Olesya; Swager, Timothy M.; Griffin, Robert G., E-mail: rgg@mit.edu [Department of Chemistry and Francis Bitter Magnet Laboratory, Massachusetts Institute of Technology, Cambridge, Massachusetts 02139 (United States)

2013-12-07

We present electron paramagnetic resonance experiments for which solid effect dynamic nuclear polarization transitions were observed indirectly via polarization loss on the electron. This use of indirect observation allows characterization of the dynamic nuclear polarization (DNP) process close to the electron. Frequency profiles of the electron-detected solid effect obtained using trityl radical showed intense saturation of the electron at the usual solid effect condition, which involves a single electron and nucleus. However, higher order solid effect transitions involving two, three, or four nuclei were also observed with surprising intensity, although these transitions did not lead to bulk nuclear polarization—suggesting that higher order transitions are important primarily in the transfer of polarization to nuclei nearby the electron. Similar results were obtained for the SA-BDPA radical where strong electron-nuclear couplings produced splittings in the spectrum of the indirectly observed solid effect conditions. Observation of high order solid effect transitions supports recent studies of the solid effect, and suggests that a multi-spin solid effect mechanism may play a major role in polarization transfer via DNP.

Effect of electron correlation on the forced electric dipole transition probabilities in fsup(N) systems

International Nuclear Information System (INIS)

Jankowski, K.; Smentek-Mielczarek, L.

1981-01-01

Results of model studies of the impact of electron correlation on the forced electric dipole transition probabilities between states of the 4fsup(N) configuration are reported for the [ 3 P] 0 - [ 3 F] 4 , [ 3 H] 4 transitions in Pr 3+ : LaCl 3 and for [ 7 F] 0 - [ 5 D] 2 , [ 7 F] 1 - [ 5 D] 1 hypersensitive transitions in Eu 3+ : LaCl 3 . For the former system the correlation effects cause a modification of earlier results by 40-95 per cent, whereas for the latter the probability changes by as much as two orders of magnitude. The great changes found in the case of hypersensitive transitions suggest that electron correlation effects may belong to the most important factors determining the nature of these transitions. Several types of effective correlation operators are considered and their relative importance is discussed. The results indicate that intermediate configurations including g orbitals are very important for the description of correlation effects. (author)

Ab initio computation of the transition temperature of the charge density wave transition in TiS e2

Science.gov (United States)

Duong, Dinh Loc; Burghard, Marko; Schön, J. Christian

2015-12-01

We present a density functional perturbation theory approach to estimate the transition temperature of the charge density wave transition of TiS e2 . The softening of the phonon mode at the L point where in TiS e2 a giant Kohn anomaly occurs, and the energy difference between the normal and distorted phase are analyzed. Both features are studied as functions of the electronic temperature, which corresponds to the Fermi-Dirac distribution smearing value in the calculation. The transition temperature is found to be 500 and 600 K by phonon and energy analysis, respectively, in reasonable agreement with the experimental value of 200 K.

Suppression of the Transit -Time Instability in Large-Area Electron Beam Diodes

Science.gov (United States)

Myers, Matthew C.; Friedman, Moshe; Swanekamp, Stephen B.; Chan, Lop-Yung; Ludeking, Larry; Sethian, John D.

2002-12-01

Experiment, theory, and simulation have shown that large-area electron-beam diodes are susceptible to the transit-time instability. The instability modulates the electron beam spatially and temporally, producing a wide spread in electron energy and momentum distributions. The result is gross inefficiency in beam generation and propagation. Simulations indicate that a periodic, slotted cathode structure that is loaded with resistive elements may be used to eliminate the instability. Such a cathode has been fielded on one of the two opposing 60 cm × 200 cm diodes on the NIKE KrF laser at the Naval Research Laboratory. These diodes typically deliver 600 kV, 500 kA, 250 ns electron beams to the laser cell in an external magnetic field of 0.2 T. We conclude that the slotted cathode suppressed the transit-time instability such that the RF power was reduced by a factor of 9 and that electron transmission efficiency into the laser gas was improved by more than 50%.

Suppression of the transit-time instability in large-area electron beam diodes

International Nuclear Information System (INIS)

Myers, Matthew C.; Friedman, Moshe; Sethian, John D.; Swanekamp, Stephen B.; Chan, L.-Y.; Ludeking, Larry

2002-01-01

Experiment, theory, and simulation have shown that large-area electron-beam diodes are susceptible to the transit-time instability. The instability modulates the electron beam spatially and temporally, producing a wide spread in electron energy and momentum distributions. The result is gross inefficiency in beam generation and propagation. Simulations indicate that a periodic, slotted cathode structure that is loaded with resistive elements may be used to eliminate the instability. Such a cathode has been fielded on one of the two opposing 60 cm x 200 cm diodes on the NIKE KrF laser at the Naval Research Laboratory. These diodes typically deliver 600 kV, 500 kA, 250 ns electron beams to the laser cell in an external magnetic field of 0.2 T. We conclude that the slotted cathode suppressed the transit-time instability such that the RF power was reduced by a factor of 9 and that electron transmission efficiency into the laser gas was improved by more than 50%

B1-B2 phase transition mechanism and pathway of PbS under pressure

Science.gov (United States)

Adeleke, Adebayo A.; Yao, Yansun

2018-03-01

Experimental studies at finite Pressure-Temperature (P-T) conditions and a theoretical study at 0 K of the phase transition in lead sulphide (PbS) have been inconclusive. Many studies that have been done to understand structural transformation in PbS can broadly be classified into two main ideological streams—one with Pnma and another with Cmcm orthorhombic intermediate phase. To foster better understanding of this phenomenon, we present the result of the first-principles study of phase transition in PbS at finite temperature. We employed the particle swarm-intelligence optimization algorithm for the 0 K structure search and first-principles metadynamics simulations to study the phase transition pathway of PbS from the ambient pressure, 0 K Fm-3m structure to the high-pressure Pm-3m phase under experimentally achievable P-T conditions. Significantly, our calculation shows that both streams are achievable under specific P-T conditions. We further uncover new tetragonal and monoclinic structures of PbS with space group P21/c and I41/amd, respectively. We propose the P21/c and I41/amd as a precursor phase to the Pnma and Cmcm phases, respectively. We investigated the stability of the new structures and found them to be dynamically stable at their stability pressure range. Electronic structure calculations reveal that both P21/c and I41/amd phases are semiconducting with direct and indirect bandgap energies of 0.69(5) eV and 0.97(3) eV, respectively. In general, both P21/c and I41/amd phases were found to be energetically competitive with their respective orthorhombic successors.

Electronic Structure Evolution across the Peierls Metal-Insulator Transition in a Correlated Ferromagnet

Directory of Open Access Journals (Sweden)

P. A. Bhobe

2015-10-01

Full Text Available Transition metal compounds often undergo spin-charge-orbital ordering due to strong electron-electron correlations. In contrast, low-dimensional materials can exhibit a Peierls transition arising from low-energy electron-phonon-coupling-induced structural instabilities. We study the electronic structure of the tunnel framework compound K_{2}Cr_{8}O_{16}, which exhibits a temperature-dependent (T-dependent paramagnetic-to-ferromagnetic-metal transition at T_{C}=180  K and transforms into a ferromagnetic insulator below T_{MI}=95  K. We observe clear T-dependent dynamic valence (charge fluctuations from above T_{C} to T_{MI}, which effectively get pinned to an average nominal valence of Cr^{+3.75} (Cr^{4+}∶Cr^{3+} states in a 3∶1 ratio in the ferromagnetic-insulating phase. High-resolution laser photoemission shows a T-dependent BCS-type energy gap, with 2G(0∼3.5(k_{B}T_{MI}∼35  meV. First-principles band-structure calculations, using the experimentally estimated on-site Coulomb energy of U∼4  eV, establish the necessity of strong correlations and finite structural distortions for driving the metal-insulator transition. In spite of the strong correlations, the nonintegral occupancy (2.25 d-electrons/Cr and the half-metallic ferromagnetism in the t_{2g} up-spin band favor a low-energy Peierls metal-insulator transition.

Polar phase transitions in heteroepitaxial stabilized La0.5Y0.5AlO3 thin films

Science.gov (United States)

Liu, Shenghua; Zhang, Chunfeng; Zhu, Mengya; He, Qian; Chakhalian, Jak; Liu, Xiaoran; Borisevich, Albina; Wang, Xiaoyong; Xiao, Min

2017-10-01

We report on the fabrication of epitaxial La0.5Y0.5AlO3 ultrathin films on (001) LaAlO3 substrates. Structural characterizations by scanning transmission electron microscopy and x-ray diffraction confirm the high quality of the film with a - b + c - AlO6 octahedral tilt pattern. Unlike either of the nonpolar parent compound, LaAlO3 and YAlO3, second harmonic generation measurements on the thin films suggest a nonpolar-polar phase transition at T c near 500 K, and a polar-polar phase transition at T a near 160 K. By fitting the angular dependence of the second harmonic intensities, we further propose that the two polar structures can be assigned to the Pmc2 1 and Pmn2 1 space group, while the high temperature nonpolar structure belongs to the Pbnm space group.

Electron tunneling studies of ultrathin films near the superconductor-to-insulator transition

International Nuclear Information System (INIS)

Valles, J.M. Jr.; Garno, J.P.

1994-01-01

Electron tunneling measurements on ultrathin quench-condensed films near the superconductor-to-insulator (SI) transition reveal that the superconducting state degrades with increasing normal state sheet resistance, R □ , in a manner that depends strongly on film morphology. In homogeneously disordered films, the superconducting energy gap Δ 0 decreases continuously and appears to go to zero at the SI transition. In granular films the transport properties degrade while Δ 0 remains constant. Measurements in the normal state reveal disorder enhanced e - -e - interaction corrections to the density of states. These effects are strong and depend on morphology in a manner that is consistent with their playing an important role in driving the SI transition. (orig.)

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.)

DFT and two-dimensional correlation analysis methods for evaluating the Pu3+–Pu4+ electronic transition of plutonium-doped zircon

International Nuclear Information System (INIS)

Bian, Liang; Dong, Fa-qin; Song, Mian-xin; Dong, Hai-liang; Li, Wei-Min; Duan, Tao; Xu, Jin-bao; Zhang, Xiao-yan

2015-01-01

Highlights: • Effect of Pu f-shell electron on the electronic property of zircon is calculated via DFT and 2D-CA techniques. • Reasons of Pu f-shell electron influencing on electronic properties are systematically discussed. • Phase transitions are found at two point 2.8 mol% and 7.5 mol%. - Abstract: Understanding how plutonium (Pu) doping affects the crystalline zircon structure is very important for risk management. However, so far, there have been only a very limited number of reports of the quantitative simulation of the effects of the Pu charge and concentration on the phase transition. In this study, we used density functional theory (DFT), virtual crystal approximation (VCA), and two-dimensional correlation analysis (2D-CA) techniques to calculate the origins of the structural and electronic transitions of Zr 1−c Pu c SiO 4 over a wide range of Pu doping concentrations (c = 0–10 mol%). The calculations indicated that the low-angular-momentum Pu-f xy -shell electron excites an inner-shell O-2s 2 orbital to create an oxygen defect (V O-s ) below c = 2.8 mol%. This oxygen defect then captures a low-angular-momentum Zr-5p 6 5s 2 electron to form an sp hybrid orbital, which exhibits a stable phase structure. When c > 2.8 mol%, each accumulated V O-p defect captures a high-angular-momentum Zr-4d z electron and two Si-p z electrons to create delocalized Si 4+ → Si 2+ charge disproportionation. Therefore, we suggest that the optimal amount of Pu cannot exceed 7.5 mol% because of the formation of a mixture of ZrO 8 polyhedral and SiO 4 tetrahedral phases with the orientation (10-1). This study offers new perspective on the development of highly stable zircon-based solid solution materials

Phase engineering of monolayer transition-metal dichalcogenide through coupled electron doping and lattice deformation

International Nuclear Information System (INIS)

Ouyang, Bin; Lan, Guoqiang; Song, Jun; Guo, Yinsheng; Mi, Zetian

2015-01-01

First-principles calculations were performed to investigate the phase stability and transition within four monolayer transition-metal dichalcogenide (TMD) systems, i.e., MX 2 (M = Mo or W and X = S or Se) under coupled electron doping and lattice deformation. With the lattice distortion and electron doping density treated as state variables, the energy surfaces of different phases were computed, and the diagrams of energetically preferred phases were constructed. These diagrams assess the competition between different phases and predict conditions of phase transitions for the TMDs considered. The interplay between lattice deformation and electron doping was identified as originating from the deformation induced band shifting and band bending. Based on our findings, a potential design strategy combining an efficient electrolytic gating and a lattice straining to achieve controllable phase engineering in TMD monolayers was demonstrated

Electronic transport and dielectric properties of low-dimensional structures of layered transition metal dichalcogenides

Energy Technology Data Exchange (ETDEWEB)

Kumar, Ashok, E-mail: ashok.1777@yahoo.com; Ahluwalia, P.K., E-mail: pk_ahluwalia7@yahoo.com

2014-02-25

Graphical abstract: We present electronic transport and dielectric response of layered transition metal dichalcogenides nanowires and nanoribbons. Illustration 1: Conductance (G) and corresponding local density of states(LDOS) for LTMDs wires at applied bias. I–V characterstics are shown in lowermost panels. Highlights: • The studied configurations show metallic/semiconducting nature. • States around the Fermi energy are mainly contributed by the d orbitals of metal atoms. • The studied configurations show non-linear current–voltage (I–V) characteristics. • Additional plasmonic features at low energy have been observed for both wires and ribbons. • Dielectric functions for both wires and ribbons are anisotropic (isotropic) at low (high) energy range. -- Abstract: We present first principle study of the electronic transport and dielectric properties of nanowires and nanoribbons of layered transition metal dichalcogenides (LTMDs), MX{sub 2} (M = Mo, W; X = S, Se, Te). The studied configuration shows metallic/semiconducting nature and the states around the Fermi energy are mainly contributed by the d orbitals of metal atoms. Zero-bias transmission show 1G{sub 0} conductance for the ribbons of MoS{sub 2} and WS{sub 2}; 2G{sub 0} conductance for MoS{sub 2}, WS{sub 2}, WSe{sub 2} wires, and ribbons of MoTe{sub 2} and WTe{sub 2}; and 3G{sub 0} conductance for WSe{sub 2} ribbon. The studied configurations show non-linear current–voltage (I–V) characteristics. Negative differential conductance (NDC) has also been observed for the nanoribbons of the selenides and tellurides of both Mo and W. Furthermore, additional plasmonic features below 5 eV energy have been observed for both wires and ribbons as compared to the corresponding monolayers, which is found to be red-shifted on going from nanowires to nanoribbons.

High-pressure electron-resonance studies of electronic, magnetic, and structural phase transitions. Progress report

International Nuclear Information System (INIS)

Pifer, J.H.; Croft, M.C.

1983-01-01

Research is described in development of a high-pressure electron-resonance probe capable of operating down to 1.5 0 K temperatures. The apparatus has been used to measure the EPR of a sample of DPPH at room temperature and zero pressure. EPR has been used to measure valence field instabilities in alloy systems. Studies have been done on metal-insulator transitions at high pressure, and are briefly described

Correlated structural and electronic phase transformations in transition metal chalcogenide under high pressure

Energy Technology Data Exchange (ETDEWEB)

Li, Chunyu, E-mail: licy@hpstar.ac.cn, E-mail: yanhao@hpstar.ac.cn; Ke, Feng; Yu, Zhenhai; Chen, Zhiqiang; Yan, Hao, E-mail: licy@hpstar.ac.cn, E-mail: yanhao@hpstar.ac.cn [Center for High Pressure Science and Technology Advanced Research, Shanghai 201203 (China); Hu, Qingyang [Center for High Pressure Science and Technology Advanced Research, Shanghai 201203 (China); Geophysical Laboratory, Carnegie Institution of Washington, Washington, DC 20015 (United States); Zhao, Jinggeng [Natural Science Research Center, Academy of Fundamental and Interdisciplinary Sciences, Harbin Institute of Technology, Harbin 150080 (China)

2016-04-07

Here, we report comprehensive studies on the high-pressure structural and electrical transport properties of the layered transition metal chalcogenide (Cr{sub 2}S{sub 3}) up to 36.3 GPa. A structural phase transition was observed in the rhombohedral Cr{sub 2}S{sub 3} near 16.5 GPa by the synchrotron angle dispersive X-ray diffraction measurement using a diamond anvil cell. Through in situ resistance measurement, the electric resistance value was detected to decrease by an order of three over the pressure range of 7–15 GPa coincided with the structural phase transition. Measurements on the temperature dependence of resistivity indicate that it is a semiconductor-to-metal transition in nature. The results were also confirmed by the electronic energy band calculations. Above results may shed a light on optimizing the performance of Cr{sub 2}S{sub 3} based applications under extreme conditions.

Atomic geometry and electronic structure of Al0.25Ga0.75N(0 0 0 1) surfaces covered with different coverages of cesium: A first-principle research

International Nuclear Information System (INIS)

Yang, Mingzhu; Chang, Benkang; Wang, Meishan

2015-01-01

Highlights: • Adsorption energy of Cs adsorption on Al 0.25 Ga 0.75 N(0 0 0 1) surface increases as the increasing of Cs coverage. • Electrons transfer from Cs adatoms to substrate during Cs adsorption process, meanwhile the transfer efficiency decreases as Cs coverage increases. • The length of Ga-N bond in the first and second bilayers increases after Cs adsorption. • There appear new energy bands at −25 to −23 eV and −14 to −10 eV, which were induced by Cs 5s and Cs 5p state electrons respectively. - Abstract: We investigate cesium adsorption on Al 0.25 Ga 0.75 N(0 0 0 1) surface at different coverages using first principle method based on density functional theory. Adsorption energies, atomic structure, Mulliken charge distribution, electron transfer, band structures, and density of states of the adsorption systems corresponding to different Cs coverages were obtained. Total-energy calculations show that cesium adsorption on Al 0.25 Ga 0.75 N(0 0 0 1) surface is more and more difficult as the increase of cesium coverage. A single cesium adatom is preferred to locate at the top of Ga atom (T Ga ). Meanwhile, it is not the most stable configuration when two cesium atoms were located on the top of two Ga neighbors at the same time. This is mainly because the distance of Cs adatoms is so small that repulsive force between adatoms rises. At low coverage, electrons transfer from Cs adatom to Ga atoms on the topmost and second topmost bilayers. Meanwhile, the efficiency of electron transfer decreases as the increasing of Cs coverage. There appear new bands at −25 to −23 eV and −14 to −10 eV, which were caused by Cs 5s and Cs 5p state electrons. Under the joint effect of Cs 5s and 5p state electrons, density of states at Fermi level increases, and the adsorption surfaces show more metal properties. Electrons transferring from Cs adatoms to Al 0.25 Ga 0.75 N substrate induces dipole moment, which is useful to lower work function. What is more

Understanding electron magnetic circular dichroism in a transition potential approach

Science.gov (United States)

Barthel, J.; Mayer, J.; Rusz, J.; Ho, P.-L.; Zhong, X. Y.; Lentzen, M.; Dunin-Borkowski, R. E.; Urban, K. W.; Brown, H. G.; Findlay, S. D.; Allen, L. J.

2018-04-01

This paper introduces an approach based on transition potentials for inelastic scattering to understand the underlying physics of electron magnetic circular dichroism (EMCD). The transition potentials are sufficiently localized to permit atomic-scale EMCD. Two-beam and three-beam systematic row cases are discussed in detail in terms of transition potentials for conventional transmission electron microscopy, and the basic symmetries which arise in the three-beam case are confirmed experimentally. Atomic-scale EMCD in scanning transmission electron microscopy (STEM), using both a standard STEM probe and vortex beams, is discussed.

Direct measurement of the low temperature spin state transitions in La1-xSrxCoO3 (0.05 < x < 0.3)

Science.gov (United States)

Gulec, A.; Klie, R. F.

2014-12-01

Sr-doped LaCoO3 has a complex magnetic phase diagram, which is believed to be directly correlated to changes in the crystal structure and ordering of the Co3+ spin states. In this work, we study the low temperature Co3+-ion spin state transitions in Sr-doped LaCoO3 around the critical doping concentration where a metal to insulator transition has been observed using electron energy-loss spectroscopy of the O K-edge combined with the Co L-edge fine structure. We measure the local spin state of the Co3+-ions and we demonstrate that the Co3+ spin-state transition only occurs in La0.95Sr0.05CoO3 single-crystal materials in the temperature range accessible by LN2 in-situ cooling, while no structural symmetry change is observed. The presence of this low-temperature spin-state transition in La1-xSrxCoO3 (x < 0.17) has been proposed as the origin of the percolative magnetic ordering in doped LaCoO3.

arXiv Measurement of the $\\pi^0$ electromagnetic transition form factor slope

CERN Document Server

Lazzeroni, C.; Romano, A.; Blazek, T.; Koval, M.; Ceccucci, A.; Danielsson, H.; Falaleev, V.; Gatignon, L.; Goy Lopez, S.; Hallgren, B.; Maier, A.; Peters, A.; Piccini, M.; Riedler, P.; Frabetti, P.L.; Gersabeck, E.; Kekelidze, V.; Madigozhin, D.; Misheva, M.; Molokanova, N.; Movchan, S.; Potrebenikov, Yu.; Shkarovskiy, S.; Zinchenko, A.; Rubin, P.; Baldini, W.; Cotta Ramusino, A.; Dalpiaz, P.; Fiorini, M.; Gianoli, A.; Norton, A.; Petrucci, F.; Savrié, M.; Wahl, H.; Bizzeti, A.; Bucci, F.; Iacopini, E.; Lenti, M.; Veltri, M.; Antonelli, A.; Moulson, M.; Raggi, M.; Spadaro, T.; Eppard, K.; Hita-Hochgesand, M.; Kleinknecht, K.; Renk, B.; Wanke, R.; Winhart, A.; Winston, R.; Bolotov, V.; Duk, V.; Gushchin, E.; Ambrosino, F.; Di Filippo, D.; Massarotti, P.; Napolitano, M.; Palladino, V.; Saracino, G.; Anzivino, G.; Imbergamo, E.; Piandani, R.; Sergi, A.; Cenci, P.; Pepe, M.; Costantini, F.; Doble, N.; Giudici, S.; Pierazzini, G.; Sozzi, M.; Venditti, S.; Balev, S.; Collazuol, G.; DiLella, L.; Gallorini, S.; Goudzovski, E.; Lamanna, G.; Mannelli, I.; Ruggiero, G.; Cerri, C.; Fantechi, R.; Kholodenko, S.; Kurshetsov, V.; Obraztsov, V.; Semenov, V.; Yushchenko, O.; D'Agostini, G.; Leonardi, E.; Serra, M.; Valente, P.; Fucci, A.; Salamon, A.; Bloch-Devaux, B.; Peyaud, B.; Engelfried, J.; Coward, D.; Kozhuharov, V.; Litov, L.; Arcidiacono, R.; Bifani, S.; Biino, C.; Dellacasa, G.; Marchetto, F.; Numao, T.; Retière, F.

2017-05-10

The NA62 experiment collected a large sample of charged kaon decays in 2007 with a highly efficient trigger for decays into electrons. A measurement of the $\\pi^{0}$ electromagnetic transition form factor slope parameter from $1.11\\times10^{6}$ fully reconstructed $K^\\pm \\to \\pi^\\pm \\pi^0_D, \\; \\pi^0_D \\to e^+ e^- \\, \\gamma$ events is reported. The measured value $a = \\left(3.68 \\pm 0.57\\right)\\times 10^{-2}$ is in good agreement with theoretical expectations and previous measurements, and represents the most precise experimental determination of the slope in the time-like momentum transfer region.

Growth and electronic structure of single-layered transition metal dichalcogenides

DEFF Research Database (Denmark)

Dendzik, Maciej

2016-01-01

only a weak interaction between SL MoS2 and graphene, which leads to a quasi-freestanding band structure, but also to the coexistence of multiple rotational domains. Measurements of SL WS2 on Ag(111), on the other hand, reveals formation of interesting in-gap states which make WS2 metallic. Low...... different from graphene’s. For example, semiconducting TMDCs undergo an indirectdirect band gap transition when thinned to a single layer (SL); this results in greatly enhanced photoluminescence, making those materials attractive for applications in optoelectronics. Furthermore, metallic TMDCs can host......-quality SL TMDCs. We demonstrate the synthesis of SL MoS2, WS2 and TaS2 on Au(111), Ag(111) and graphene on SiC. The morphology and crystal structure of the synthesized materials is characterized by scanning tunneling microscopy (STM) and low-energy electron diffraction (LEED). The electronic structure of SL...

Density-functional theory for f-electron systems. The α-γ phase transition in cerium

International Nuclear Information System (INIS)

Casadei, Marco

2013-01-01

Rare earths are technologically important and scientifically highly interesting elements. The description of the volume collapse exhibited by some rare earth metals poses a great challenge to density-functional theory (DFT) since local/semi-local functionals (LDA/GGA) only partially capture the associated phase transitions. In this work this problem is approached by treating all electrons at the same quantum mechanical level, using both hybrid functionals (e.g. PBE0 and HSE06) and exact-exchange plus correlation in the random-phase approximation (EX+cRPA). The performance of recently developed beyond RPA schemes is also assessed. The isostructural α-γ phase transition in cerium is the most studied. The exact exchange contribution in PBE0 and HSE06 is crucial to produce two distinct solutions that can be associated with the α and γ phases. The two solutions emerge in bulk as well as in cluster calculations. Most notable is their presence in the cerium dimer. However, quantitative agreement with the extrapolated phase diagram requires EX+cRPA. So far the EX+cRPA correction can only be applied to cerium clusters and not to the bulk. A cluster of 19 atoms cut from the fcc crystal structure (the same that characterizes the α and γ phases) was therefore determined as representative. (EX+cRPA) rate at PBE0 for Ce 19 provides good agreement with the extrapolated transition pressure to zero temperature. We predict that a pressure induced phase transition should exist at or close to zero. A finite temperature phase diagram can be drawn in reasonable agreement with experiment by adding entropic effects. The cerium neighbors are also studied: lanthanum, which has no f electrons, praseodymium, with three f electrons and a volume collapse, and neodymium, with four f electrons and no volume collapse. Multiple solutions are also present for these f electron elements, confirming the importance of exact-exchange for f electron systems.

Experimental transition probabilities for several spectral lines arising from the 5d10 6s{8s, 7p, 5f, 5g} electronic configurations of Pb III

International Nuclear Information System (INIS)

Alonso-Medina, A.

2010-01-01

Transition probabilities for 30 spectral lines, arising from the 5d 10 6s{8s, 7p, 5f, 5g} electronic configurations of Pb III (20 measured for the first time), have been experimentally determined from measurements of emission line intensities in a plasma lead induced by ablation with a Nd:YAG laser. The line intensities were obtained with the target placed in molecular argon at 6 Torr, recorded at a 400 ns delay from the laser pulse, which provides appropriate measurement conditions, and analysed between 200 and 700 nm. They are measured when the plasma reaches local thermodynamic equilibrium (LTE). The plasma under study had an electron temperature (T) of 21,400 K and an electron number density (N e ) of 7x10 16 cm -3 . The influence of self-absorption has been estimated for every line, and plasma homogeneity has been checked. The values obtained were compared with previous experimental values and theoretical estimates where possible.

Electron impact excitation of Fe-peak elements: forbidden transitions in the 3d5 manifold of Fe IV

International Nuclear Information System (INIS)

McLaughlin, B M; Hibbert, A; Scott, M P; Noble, C J; Burke, V M; Burke, P G

2005-01-01

Electron-impact excitation collision strengths of the Fe-peak element Fe IV are calculated in the close-coupling approximation using the R-matrix suite of codes PRMAT designed for parallel processors. One hundred and eight LS-coupled states arising from the 3d 5 , 3d 4 4s and 3d 4 4p configurations of Fe IV, are retained in the present calculations. Detailed multi-configuration interaction target wavefunctions are used with the aid of 3p 2 → 3d 2 electron promotions and a 4dbar correlation orbital in the present calculations. Effective collision strengths for optically forbidden transitions, which are extremely important in the analysis of lines in the Fe IV spectra, are obtained by averaging the electron collision strengths for a wide range of incident electron energies, over a Maxwellian distribution of velocities. Results are presented for electron temperatures (T e in Kelvin) in the range 3.3 ≤ Log T e ≤ 6.0 applicable to many laboratory and astrophysical plasmas for transitions within the 3d 5 manifold. The present results compared to previous investigations provide improved results for important lines in the Fe IV spectrum

Instantaneous nonvertical electronic transitions with shaped femtosecond laser pulses: Is it possible?

DEFF Research Database (Denmark)

Henriksen, Niels Engholm; Møller, Klaus Braagaard

2003-01-01

In molecular electronic transitions, a vertical transition can be induced by an ultrashort laser pulse. That is, a replica of the initial nuclear state-times the transition dipole moment of the electronic transition-can be created instantaneously (on the time scale of nuclear motion) in the excited...

Changes to Workflow and Process Measures in the PICU During Transition From Semi to Full Electronic Health Record.

Science.gov (United States)

Salib, Mina; Hoffmann, Raymond G; Dasgupta, Mahua; Zimmerman, Haydee; Hanson, Sheila

2015-10-01

Studies showing the changes in workflow during transition from semi to full electronic medical records are lacking. This objective study is to identify the changes in workflow in the PICU during transition from semi to full electronic health record. Prospective observational study. Children's Hospital of Wisconsin Institutional Review Board waived the need for approval so this study was institutional review board exempt. This study measured clinical workflow variables at a 72-bed PICU during different phases of transition to a full electronic health record, which occurred on November 4, 2012. Phases of electronic health record transition were defined as follows: pre-electronic health record (baseline data prior to transition to full electronic health record), transition phase (3 wk after electronic health record), and stabilization (6 mo after electronic health record). Data were analyzed for the three phases using Mann-Whitney U test with a two-sided p value of less than 0.05 considered significant. Seventy-two bed PICU. All patients in the PICU were included during the study periods. Five hundred and sixty-four patients with 2,355 patient days were evaluated in the three phases. Duration of rounds decreased from a median of 9 minutes per patient pre--electronic health record to 7 minutes per patient post electronic health record. Time to final note decreased from 2.06 days pre--electronic health record to 0.5 days post electronic health record. Time to first medication administration after admission also decreased from 33 minutes pre--electronic health record and 7 minutes post electronic health record. Time to Time to medication reconciliation was significantly higher pre-electronic health record than post electronic health record and percent of medication reconciliation completion was significantly lower pre--electronic health record than post electronic health record and percent of medication reconciliation completion was significantly higher pre--electronic

Electron impact spectra of methane, ethane, and neopentane

International Nuclear Information System (INIS)

Johnson, K.E.; Kim, K.; Johnston, D.B.; Lipsky, S.

1979-01-01

Electron impact spectra of methane, ethane, and neopentane have been obtained at scattering angles of 0 0 and 90 0 and at impact energies from approx. =30 to 250 eV. The data are consistent with the lowest excitation in all of these systems to involve promotion of an electron to a 3s Rydberg-like orbital. Differences between 0 0 and 90 0 onsets are attributed to large-angle intensity enhancements of transitions to the 3s Rydberg triplets. At 90 0 all of the spectra exhibit very similar intensity redistributions with strong enhancement of transitions in the 12 and 15 eV region as compared to lower-lying transitions. Assignments of the spectra and possible origins of the angular dependence are discussed

Pressure-induced structural and semiconductor-semiconductor transitions in C o0.5M g0.5C r2O4

Science.gov (United States)

Rahman, S.; Saqib, Hajra; Zhang, Jinbo; Errandonea, D.; Menéndez, C.; Cazorla, C.; Samanta, Sudeshna; Li, Xiaodong; Lu, Junling; Wang, Lin

2018-05-01

The effect of pressure on the structural, vibrational, and electronic properties of Mg-doped Cr bearing spinel C o0.5M g0.5C r2O4 was studied up to 55 GPa at room-temperature using x-ray diffraction, Raman spectroscopy, electrical transport measurements, and ab initio calculations. We found that the ambient-pressure phase is cubic (spinel-type, F d 3 ¯m ) and underwent a pressure-induced structural transition to a tetragonal phase (space group I 4 ¯m 2 ) above 28 GPa. The ab initio calculation confirmed this first-order phase transition. The resistivity of the sample decreased at low pressures with the existence of a low-pressure (LP) phase and started to increase with the emergence of a high-pressure (HP) phase. The temperature dependent resistivity experiments at different pressures illustrated the wide band gap semiconducting nature of both the LP and HP phases with different activation energies, suggesting a semiconductor-semiconductor transition at HP. No evidence of chemical decomposition or a semiconductor-metal transition was observed in our studies.

High-resolution studies of tropolone in the S0 and S1 electronic states: isotope driven dynamics in the zero-point energy levels.

Science.gov (United States)

Keske, John C; Lin, Wei; Pringle, Wallace C; Novick, Stewart E; Blake, Thomas A; Plusquellic, David F

2006-02-21

Rotationally resolved microwave (MW) and ultraviolet (UV) spectra of jet-cooled tropolone have been obtained in S(0) and S(1) electronic states using Fourier-transform microwave and UV-laser/molecular-beam spectrometers. In the ground electronic state, the MW spectra of all heavy-atom isotopomers including one (18)O and four (13)C isotopomers were observed in natural abundance. The OD isotopomer was obtained from isotopically enriched samples. The two lowest tunneling states of each isotopomer except (18)O have been assigned. The observed inversion splitting for the OD isotopomer is 1523.227(5) MHz. For the asymmetric (13)C structures, the magnitudes of tunneling-rotation interactions are found to diminish with decreasing distance between the heavy atom and the tunneling proton. In the limit of closest approach, the 0(+) state of (18)O was well fitted to an asymmetric rotor Hamiltonian, reflecting significant changes in the tautomerization dynamics. Comparisons of the substituted atom coordinates with theoretical predictions at the MP2/aug-cc-pVTZ level of theory suggest the localized 0(+) and 0(-) wave functions of the heavier isotopes favor the C-OH and C=O forms of tropolone, respectively. The only exception occurs for the (13)C-OH and (13)C[Double Bond]O structures which correlate to the 0(-) and 0(+) states, respectively. These preferences reflect kinetic isotope effects as quantitatively verified by the calculated zero-point energy differences between members of the asymmetric atom pairs. From rotationally resolved data of the 0(+) <--0(+) and 0(-) <--0(-) bands in S(1), line-shape fits have yielded Lorentzian linewidths that differ by 12.2(16) MHz over the 19.88(4) cm(-1) interval in S(1). The fluorescence decay rates together with previously reported quantum yield data give nonradiative decay rates of 7.7(5) x 10(8) and 8.5(5) x 10(8) s(-1) for the 0(+) and 0(-) levels of the S(1) state of tropolone.

Study of muon trigger scenarios for the measurement of $B_{s}^{0}$ oscillations in the channels $B_{s}^{0}\\to D_{s}^{-}\\pi^{+}$ and $B_{s}^{0}\\to D_{s}^{-}a_1^{+}$

CERN Document Server

Jussel, P; Epp, B; Kneringer, E; Walkowiak, W

2006-01-01

Within the ATLAS $B$-physics programme it is foreseen to study $B_s^0$ oscillations and measure the mixing parameter \\dms. The measurement of this parameter is an important input for the determination of other $B_s^0$ parameters from e.g. the decay $B_s^0 \\to J/\\Psi \\phi$, in particular the lifetime difference $\\Delta \\Gamma_s$ and the weak phase $\\phi_s$. The hadronic $B_s^0$ decay modes to $D_s^- \\pi^+$ and $D_{s}^{-} a_{1}^{+}$ with \\hbox{$D_{s}^{-}\\to \\phi(\\to K^{+}K^{-})\\pi^{-}$} and $a_1^+ \\to \\rho^0 (\\to \\pi^+ \\pi^-) \\pi^+$ are used in this analysis to evaluate the number of signal events expected for an integrated luminosity of \\mbox{30~\\ifb} and to determine the \\dms \\ sensitivity using the amplitude fit method. Four classes of trigger scenarios are considered, each with different trigger conditions: a single-muon trigger, a di-muon trigger, a muon-electron trigger and a combined muon-lepton trigger. This analysis, performed on Monte Carlo particle-level, shows that besides the single-muon trigger th...

Study of electron transition energies between anions and cations in spinel ferrites using differential UV–vis absorption spectra

International Nuclear Information System (INIS)

Xue, L.C.; Wu, L.Q.; Li, S.Q.; Li, Z.Z.; Tang, G.D.; Qi, W.H.; Ge, X.S.; Ding, L.L.

2016-01-01

It is very important to determine electron transition energies (E_t_r) between anions and different cations in order to understand the electrical transport and magnetic properties of a material. Many authors have analyzed UV–vis absorption spectra using the curve (αhν)"2 vs E, where α is the absorption coefficient and E(=hν) is the photon energy. Such an approach can give only two band gap energies for spinel ferrites. In this paper, using differential UV–vis absorption spectra, dα/dE vs E, we have obtained electron transition energies (E_t_r) between the anions and cations, Fe"2"+ and Fe"3"+ at the (A) and [B] sites and Ni"2"+ at the [B] sites for the (A)[B]_2O_4 spinel ferrite samples Co_xNi_0_._7_−_xFe_2_._3O_4 (0.0≤x≤0.3), Cr_xNi_0_._7Fe_2_._3_−_xO_4 (0.0≤x≤0.3) and Fe_3O_4. We suggest that the differential UV–vis absorption spectra should be accepted as a general analysis method for determining electron transition energies between anions and cations.

Do electronic transitions contribute to the thermodynamics of condensed UO2

International Nuclear Information System (INIS)

MacInnes, D.A.

1979-01-01

Recent analysis of the role of electronic transitions in the thermophysical properties of UO 2 is surveyed. It is concluded to be highly likely that the 5f 2 electrons on the U 4+ metal ion play a major role in both the specific heat and thermal conductivity, in that they are primarily responsible for the large 'anomalous' increase displayed by each of these quantities between T = 1600 0 K and Tm = 3100 0 K. This has important implications for reactor analysis, since to obtain the required data for molten fuel one must extrapolate existing data through a wide range in temperature, and the behaviour of the electronic mechanisms may be expected to extrapolate quite differently from that of the mechanisms in current use (Frenkel defect generation and internal radiative heat transfer). (orig.) [de

Electronic structures and abnormal phonon behaviors of cobalt-modified Na0.5Bi0.5TiO3-6%BaTiO3 single crystals

Science.gov (United States)

Huang, T.; Zhang, P.; Xu, L. P.; Chen, C.; Zhang, J. Z.; Hu, Z. G.; Luo, H. S.; Chu, J. H.

2016-10-01

Optical properties, electronic structures, and structural variations of x wt% cobalt (Co) doped Na0.5Bi0.5TiO3-6%BaTiO3 (x=0%, 0.5%, 0.8%) single crystals have been studied by temperature-dependent optical ellipsometry and Raman spectra from 250 to 650 K. Based on the temperature evolution of electronic transitions (Ecp1 and Ecp2) and the phonon modes involving Ti-O vibrations, two critical temperature points exhibit an increasing trend with Co dopants, which are related to structural variations for ferroelectric to anti-ferroelectric, and anti-ferroelectric to paraelectric transition, respectively. Additionally, distinguishing abnormal phonon behaviors can be observed from Raman spectra for the crystal of x=0.5% and 0.8%, which show reverse frequency shift of the modes involving Ti-O vibration. It can be ascribed to different relative concentration of Co2+ and Co3+ in the crystals, which has been confirmed by X-ray Photoelectron Spectroscopy data.

Electronic structures and abnormal phonon behaviors of cobalt-modified Na0.5Bi0.5TiO3-6%BaTiO3 single crystals

Directory of Open Access Journals (Sweden)

T. Huang

2016-10-01

Full Text Available Optical properties, electronic structures, and structural variations of x wt% cobalt (Co doped Na0.5Bi0.5TiO3-6%BaTiO3 (x=0%, 0.5%, 0.8% single crystals have been studied by temperature-dependent optical ellipsometry and Raman spectra from 250 to 650 K. Based on the temperature evolution of electronic transitions (Ecp1 and Ecp2 and the phonon modes involving Ti-O vibrations, two critical temperature points exhibit an increasing trend with Co dopants, which are related to structural variations for ferroelectric to anti-ferroelectric, and anti-ferroelectric to paraelectric transition, respectively. Additionally, distinguishing abnormal phonon behaviors can be observed from Raman spectra for the crystal of x=0.5% and 0.8%, which show reverse frequency shift of the modes involving Ti-O vibration. It can be ascribed to different relative concentration of Co2+ and Co3+ in the crystals, which has been confirmed by X-ray Photoelectron Spectroscopy data.

Phase transition in Smsub(1-x)Gdsub(x)S and Smsub(1-x)Tmsub(x)S solid solutions under pressure

International Nuclear Information System (INIS)

Kaminskij, V.V.; Stepanov, N.N.; Romanova, M.V.

1985-01-01

Experiments are conducted on studying the effect of the n quantity on Psub(pt) (phase transition pressure) for SmS and systems of solid solutions Smsub(1-x)Gdsub(x)S and Smsub(1-x)Tmsub(x)S with conductivity electron concentrations approximately 10 19 -10 21 cm -3 corresponding to the semiconducting phase of these solutions. The investigated monocrystal samples have been prepared by the method of planar crystallization from the melt, have been chipped off over the cleavage planes [100], their characteristic sizes not exceeding 2 mm. Samples of the Smsub(1-x)Tmsub(x)S system were polycrystalline and they had characteristic dimensions of approximately 3mm. Concentration of conductivity electrons has been determined from measurements of the Hall constant. Hydrostatic compression of the samples has been exercised in a piston high-pressure chamber at T=300 K. The observed electric conductivity jump determined by the standard d.c. compensation technique was a criterion of the presence of the phase transition to the metal state. Dependences of Psub(pt) in SmS base solid solutions with approximately 10 19 -10 21 cm -3 concentration of conductivity electrons have similar tendency in behaviour: a certain increase in the phase transition pressure with n growth and then its drop at n approaching concentrations corresponding to compositions close to critical ones for the semiconductor-metal phase transition in any system of solid solutions. If the first mechanism prevails at small as then further on the second mechanism swelling by a power law with a high index plays the main role

Measurements of 2s-2p transition energies in helium-like and lithium-like nickel

International Nuclear Information System (INIS)

Zacarias, A.S.; Livingston, A.E.; Lu, Y.N.; Ward, R.F.; Berry, H.G.; Dunford, R.W.

1987-01-01

The wavelength of the fine structure transition 1s2s 3 S 1 - 1s2p 3 P 2 in Ni XXVII has been measured using fast-ion spectroscopy. The transition energy is sensitive to relativistic and Lamb shift corrections in this high-Z two-electron system. Comparison is made with measurements in other high-Z ions and with recent theoretical calculations. A preliminary measurement of the 1s 2 2s 2 S/sub 1/2/ - 1s 2 2p 2 P/sub 1/2/ find structure transition in Ni XXVI is also reported. 18 refs., 1 fig., 2 tabs

Communication: Electronic flux induced by crossing the transition state

Science.gov (United States)

Jia, Dongming; Manz, Jörn; Yang, Yonggang

2018-01-01

We present a new effect of chemical reactions, e.g., isomerizations, that occurs when the reactants pass along the transition state, on the way to products. It is based on the well-known fact that at the transition state, the electronic structure of one isomer changes to the other. We discover that this switch of electronic structure causes a strong electronic flux that is well distinguishable from the usual flux of electrons that travel with the nuclei. As a simple but clear example, the effect is demonstrated here for bond length isomerization of Na2 (21Σu+), with adiabatic crossing the barrier between the inner and outer wells of the double minimum potential that support different "Rydberg" and "ionic" type electronic structures, respectively.

Magnetic properties of zigzag (0,9 GaAs nanotube doped with 3d transition metals

Directory of Open Access Journals (Sweden)

R Fathi

2016-06-01

Full Text Available of 3d transition metals (Sc, Ti, Cr, Mn , Fe, Co, Ni in both far and close situations were studied based on spin polarised density functional theory using the generalized gradient approximation (LDA with SIESTA code. The electronic structures show that zigzag (0,9 GaAs nanotubes are non-magnetic semiconductors with direct band gap. It was revealed that doping of 11.11 % Fe and Mn concentrations substituted in Ga sites in ferromagnetic phase in far situation and Cr sites in ferromagnetic phase in near situation introduces half metallic behavior with %100 spin polarization. The unique structure of spin polarised energy levels is primarily attributed to strong hybridization of 3d transition metal and its nearest-neighbor As-4p orbitals. The results of this study can be useful for empirical studies on diluted magnetic semiconductors (DMSs and systemic investigation in 3d transitional metals. We suggest that GaAs nanotubes doped by transition metals would have a potential application as a spin polarised electron source for spintronic devices in the future.

Atomic geometry and electronic structure of Al{sub 0.25}Ga{sub 0.75}N(0 0 0 1) surfaces covered with different coverages of cesium: A first-principle research

Energy Technology Data Exchange (ETDEWEB)

Yang, Mingzhu [Institute of Electronic Engineering and Optical Technology, Nanjing University of Science and Technology, Nanjing, Jiangsu 210094 (China); Chang, Benkang, E-mail: bkchang@mail.njust.edu.cn [Institute of Electronic Engineering and Optical Technology, Nanjing University of Science and Technology, Nanjing, Jiangsu 210094 (China); Wang, Meishan [Institute of Physics and Optoelectronic Engineering, Ludong University, Yantai, Shandong 264025 (China)

2015-01-30

Highlights: • Adsorption energy of Cs adsorption on Al{sub 0.25}Ga{sub 0.75}N(0 0 0 1) surface increases as the increasing of Cs coverage. • Electrons transfer from Cs adatoms to substrate during Cs adsorption process, meanwhile the transfer efficiency decreases as Cs coverage increases. • The length of Ga-N bond in the first and second bilayers increases after Cs adsorption. • There appear new energy bands at −25 to −23 eV and −14 to −10 eV, which were induced by Cs 5s and Cs 5p state electrons respectively. - Abstract: We investigate cesium adsorption on Al{sub 0.25}Ga{sub 0.75}N(0 0 0 1) surface at different coverages using first principle method based on density functional theory. Adsorption energies, atomic structure, Mulliken charge distribution, electron transfer, band structures, and density of states of the adsorption systems corresponding to different Cs coverages were obtained. Total-energy calculations show that cesium adsorption on Al{sub 0.25}Ga{sub 0.75}N(0 0 0 1) surface is more and more difficult as the increase of cesium coverage. A single cesium adatom is preferred to locate at the top of Ga atom (T{sub Ga}). Meanwhile, it is not the most stable configuration when two cesium atoms were located on the top of two Ga neighbors at the same time. This is mainly because the distance of Cs adatoms is so small that repulsive force between adatoms rises. At low coverage, electrons transfer from Cs adatom to Ga atoms on the topmost and second topmost bilayers. Meanwhile, the efficiency of electron transfer decreases as the increasing of Cs coverage. There appear new bands at −25 to −23 eV and −14 to −10 eV, which were caused by Cs 5s and Cs 5p state electrons. Under the joint effect of Cs 5s and 5p state electrons, density of states at Fermi level increases, and the adsorption surfaces show more metal properties. Electrons transferring from Cs adatoms to Al{sub 0.25}Ga{sub 0.75}N substrate induces dipole moment, which is useful to

Electronic transitions of fluorene, dibenzofuran, carbazole, and dibenzothiophene

DEFF Research Database (Denmark)

Nguyen, Duy Duc; Trunk, John; Nakhimovsky, Lina

2010-01-01

A comparative study of the electronic transitions of fluorene and its hetero-analogues dibenzofuran, carbazole, and dibenzothiophene was performed in a wide energy range. Gas phase, crystal phase, and linear dichroism electronic transmittance spectra were measured with synchrotron radiation...

SPECTROSCOPIC DIAGNOSIS IN ELECTRONIC TEMPERATURE OF PHOTOIONISE PLASMAS

Directory of Open Access Journals (Sweden)

A. K. Ferouani

2015-08-01

Full Text Available In this work, we are interested in the diagnostics in electronic temperature of a plasma purely photoionized, based on the intensity ration of lines emitted by ions helium-like, which have an atomic number Z relatively small. We considered the three lines corresponding to the transitions starting from the excited levels 1s2l towards the fundamental level 1s2 1S0, like appropriate lines. More precisely, the line of resonance w due to the transition 1s2p 1P1 --- 1s2 1 S0, the line of intercombinaison (x,y 1s2p 3 P2,1 --- 1s2 1 S0  as well as prohibited line z due to the transition 1s2 3 S1 --- 1s2 1 S0. These lines appear clearly in the spectra of astrophysical plasmas. As helium-like ion, we chose two, the oxygen O6+ (Z=8 and neon Ne8+ (Z=10. We carried out calculations of the ration of lines intensity G=(z+x+y/w of O6+ and Ne8+  according to the electronic temperature in the range going from 105 to 107 K. We will see that, like it was shown by Gabriel and Jordan in 1969 [1], this intensity ration can be very sensitive to the temperature electronic and practically independent of the electronic density. Consequently, the ration G can be used to determine in a reliable way the electronic temperature of plasma observed [2].

Coherent Control of Nanoscale Ballistic Currents in Transition Metal Dichalcogenide ReS2.

Science.gov (United States)

Cui, Qiannan; Zhao, Hui

2015-04-28

Transition metal dichalcogenides are predicted to outperform traditional semiconductors in ballistic devices with nanoscale channel lengths. So far, experimental studies on charge transport in transition metal dichalcogenides are limited to the diffusive regime. Here we show, using ReS2 as an example, all-optical injection, detection, and coherent control of ballistic currents. By utilizing quantum interference between one-photon and two-photon interband transition pathways, ballistic currents are injected in ReS2 thin film samples by a pair of femtosecond laser pulses. We find that the current decays on an ultrafast time scale, resulting in an electron transport of only a fraction of one nanometer. Following the relaxation of the initially injected momentum, backward motion of the electrons for about 1 ps is observed, driven by the Coulomb force from the oppositely moved holes. We also show that the injected current can be controlled by the phase of the laser pulses. These results demonstrate a new platform to study ballistic transport of nonequilibrium carriers in transition metal dichalcogenides.

0 - π Quantum transition in a carbon nanotube Josephson junction: Universal phase dependence and orbital degeneracy

Science.gov (United States)

Delagrange, R.; Weil, R.; Kasumov, A.; Ferrier, M.; Bouchiat, H.; Deblock, R.

2018-05-01

In a quantum dot hybrid superconducting junction, the behavior of the supercurrent is dominated by Coulomb blockade physics, which determines the magnetic state of the dot. In particular, in a single level quantum dot singly occupied, the sign of the supercurrent can be reversed, giving rise to a π-junction. This 0 - π transition, corresponding to a singlet-doublet transition, is then driven by the gate voltage or by the superconducting phase in the case of strong competition between the superconducting proximity effect and Kondo correlations. In a two-level quantum dot, such as a clean carbon nanotube, 0- π transitions exist as well but, because more cotunneling processes are allowed, are not necessarily associated to a magnetic state transition of the dot. In this proceeding, after a review of 0- π transitions in Josephson junctions, we present measurements of current-phase relation in a clean carbon nanotube quantum dot, in the single and two-level regimes. In the single level regime, close to orbital degeneracy and in a regime of strong competition between local electronic correlations and superconducting proximity effect, we find that the phase diagram of the phase-dependent transition is a universal characteristic of a discontinuous level-crossing quantum transition at zero temperature. In the case where the two levels are involved, the nanotube Josephson current exhibits a continuous 0 - π transition, independent of the superconducting phase, revealing a different physical mechanism of the transition.

Z 0/γ+ Jet via electron decay mode at√ s= 7 TeV in CMS@ LHC

Indian Academy of Sciences (India)

2016-01-23

Jan 23, 2016 ... The area-normalized angular distributions in events containing a Z 0 boson and a jet, using the electron decay mode, are presented. The data samples correspond to 5 fb−1 of proton–proton collisions at s = 7 TeV, collected by the CMS detector. Events in which there is a boson and at least one jet, with a ...

Quantum Geometry: Relativistic energy approach to cooperative electron-nucleary-transition spectrum

Directory of Open Access Journals (Sweden)

Ольга Юрьевна Хецелиус

2014-11-01

Full Text Available An advanced relativistic energy approach is presented and applied to calculating parameters of electron-nuclear 7-transition spectra of nucleus in the atom. The intensities of the spectral satellites are defined in the relativistic version of the energy approach (S-matrix formalism, and gauge-invariant quantum-electrodynamical perturbation theory with the Dirac-Kohn-Sham density-functional zeroth approximation.

Optical transition probabilities in electron-vibration-rotation spectra of diatomic molecules

International Nuclear Information System (INIS)

Kuznetsova, L.A.; Kuz'menko, N.E.; Kuzyakov, Yu.Ya.; Plastinin, Yu.A.

1974-01-01

The present review systematizes the data on the absolute probabilities of electron transitions in diatomic molecules, which have been published since the beginning of 1961 and up to the end of 1973, and those on the relative transition probabilities, which have been published since the beginning of 1966 till the end of 1973. The review discussed the theoretical relationships underlying the experimental techniques of determining the absolute transition probabilities. Modifications of the techniques under discussion are not specially examined; the details of interest can be found, however, in the references cited. The factual material-, such as the values of the absolute probabilities of electron transitions, the dependences of the electron transition moments on the internuclear distance and the values of the Franck-Condon factors,- is presented in tables 1, 2 and 4, respectively, embracing all the relevant works known to the present authors. Along with a complete systematization of the transition probability data, the authors have attempted a critical analysis of the available data in order to select the most reliable results. The recommended values of the squared matrix elements of the electron transition dipole moments are given in table 3. The last chaper of the work compares the results of calculations of the Franck-Condon factors obtained with the different milecular potentials [ru

Overexpression of catalase delays G0/G1- to S-phase transition during cell cycle progression in mouse aortic endothelial cells.

Science.gov (United States)

Onumah, Ogbeyalu E; Jules, George E; Zhao, Yanfeng; Zhou, LiChun; Yang, Hong; Guo, ZhongMao

2009-06-15

Although it is understood that hydrogen peroxide (H(2)O(2)) promotes cellular proliferation, little is known about its role in endothelial cell cycle progression. To assess the regulatory role of endogenously produced H(2)O(2) in cell cycle progression, we studied the cell cycle progression in mouse aortic endothelial cells (MAECs) obtained from mice overexpressing a human catalase transgene (hCatTg), which destroys H(2)O(2). The hCatTg MAECs displayed a prolonged doubling time compared to wild-type controls (44.0 +/- 4.7 h versus 28.6 +/- 0.8 h, pcatalase inhibitor, prevented the observed diminished growth rate in hCatTg MAECs. Inhibition of catalase activity with aminotriazole abrogated catalase overexpression-induced antiproliferative action. Flow cytometry analysis indicated that the prolonged doubling time was principally due to an extended G(0)/G(1) phase in hCatTg MAECs compared to the wild-type cells (25.0 +/- 0.9 h versus 15.9 +/- 1.4 h, pinhibitors, p21 and p27, which inhibit the Cdk activity required for the G(0)/G(1)- to S-phase transition. Knockdown of p21 and/or p27 attenuated the antiproliferative effect of catalase overexpression in MAECs. These results, together with the fact that catalase is an H(2)O(2) scavenger, suggest that endogenously produced H(2)O(2) mediates MAEC proliferation by fostering the transition from G(0)/G(1) to S phase.

Meson-exchange enhancement of the first forbidden $0^{+} \\leftrightarrow 0^{-} \\beta$-transitions

CERN Multimedia

2002-01-01

In the frame of the standard model of the weak interaction, it has been suggested by Kubodera, Delorme and Rho, that pion exchange should have a large effect on the rank-zero time-like component of the axial current A$_{0}$. The best case for the study of A$ _{0}$ is $0^{-} \\leftrightarrow 0^{+} \\beta$-decay since in this process only rank zero matrix elements of the time-like and space-like components of the axial current contribute to the transition rate. $0^{-} \\leftrightarrow 0^{+}$ decays have been studied in the vicinity of doubly closed-shell nuclei such as $^{16}$O, $^{96}$Zr, and $^{208}$Pb where s$_{1/2} \\leftrightarrow$ p$_{1/2}$ matrix elements were involved. In these cases, the meson-exchange correction to the one-body axial-charge density is significant. ISOLDE offers the possibility to perform sensitive measurements of the $0^{-} \\leftrightarrow 0^{+}$ pseudoscalar decay in nuclei where the p$_{3/2} \\rightarrow$ d$_{3/2}$ matrix elements are involved. We therefore propose a search of the $^{38}...

Magnetic phase transition in MnFeP0.5As0.4Si0.1

International Nuclear Information System (INIS)

Wang, J L; Campbell, S J; Tegus, O; Brueck, E; Dou, S X

2010-01-01

We have carried out a detailed investigation of the magnetic phase transition in MnFeP 0.5 As 0.4 Si 0.1 . Temperature hysteresis has been observed in the variable temperature magnetization curves (B appl = 0.01 T) with T C W ∼ 302 K on warming and T C C ∼ 292 K on cooling. The first order nature of this transition in MnFeP 0.5 As 0.4 Si 0.1 is confirmed by the negative slope obtained from isotherms of M 2 versus B/M around the critical temperature. Linear thermal expansion measurements reveal a large volume change, ΔV/V∼8.7x10 -3 at the magnetic phase transition and that this magnetovolume effect is suppressed to ΔV/V ∼ 5.5x10 -3 in an applied field of B appl = 1.0 T. Analyses of 57 Fe Moessbauer spectra (4.5 - 300 K) using a random distribution model and taking nearest-neighbour environments into account, indicate that the paramagnetic and ferromagnetic phases coexist over a temperature range of ∼ 45 K around the Curie temperature. The Debye temperature for MnFeP 0.5 As 0.4 Si 0.1 has been evaluated as θ D = 350 ± 20 K from the temperature dependence of the average isomer shift.

Glass-like and Verwey transitions in magnetite in details

Czech Academy of Sciences Publication Activity Database

Janů, Zdeněk; Hadač, J.; Švindrych, Z.

2007-01-01

Roč. 310, - (2007), e203-e205 ISSN 0304-8853 Institutional research plan: CEZ:AV0Z10100520 Keywords : metal-insulator transition s and other electronic transition s * spin glass es and other random magnets * dynamic properties Subject RIV: BM - Solid Matter Physics ; Magnetism Impact factor: 1.704, year: 2007

Short range structural models of the glass transition temperatures and densities of 0.5Na2S + 0.5[xGeS2 + (1 - x)PS5/2] mixed glass former glasses.

Science.gov (United States)

Bischoff, Christian; Schuller, Katherine; Martin, Steve W

2014-04-03

The 0.5Na2S + 0.5[xGeS2 + (1 - x)PS5/2] mixed glass former (MGF) glass system exhibits a nonlinear and nonadditive negative change in the Na(+) ion conductivity as one glass former, PS5/2, is exchanged for the other, GeS2. This behavior, known as the mixed glass former effect (MGFE), is also manifest in a negative deviation from the linear interpolation of the glass transition temperatures (T(g)) of the binary end-member glasses, x = 0 and x = 1. Interestingly, the composition dependence of the densities of these ternary MGF glasses reveals a slightly positive MGFE deviation from a linear interpolation of the densities of the binary end-member glasses, x = 0 and x = 1. From our previous studies of the structures of these glasses using IR, Raman, and NMR spectroscopies, we find that a disproportionation reaction occurs between PS7/2(4-) and GeS3(2-) units into PS4(3-) and GeS5/2(1-) units. This disproportionation combined with the formation of Ge4S10(4-) anions from GeS5/2(1-) groups leads to the negative MGFE in T(g). A best-fit model of the T(g)s of these glasses was developed to quantify the amount of GeS5/2(1-) units that form Ge4S10(4-) molecular anions in the ternary glasses (∼ 5-10%). This refined structural model was used to develop a short-range structural model of the molar volumes, which shows that the slight densification of the ternary glasses is due to the improved packing efficiency of the germanium sulfide species.

Evolution of the electronic structure of C{sub 60}/La{sub 0.67}Sr{sub 0.33}MnO{sub 3} interface

Energy Technology Data Exchange (ETDEWEB)

Xie, Haipeng; Niu, Dongmei, E-mail: mayee@csu.edu.cn, E-mail: ygao@pas.rochester.edu; Lyu, Lu; Zhang, Hong; Zhang, Yuhe; Liu, Peng [Institute of Super-Microstructure and Ultrafast Process in Advanced Materials, School of Physics and Electronics, Central South University, Changsha, Hunan 410083 (China); Wang, Peng; Wu, Di [National Laboratory of Solid State Microstructures and Department of Physics, Nanjing University, Nanjing 210093 (China); Gao, Yongli, E-mail: mayee@csu.edu.cn, E-mail: ygao@pas.rochester.edu [Institute of Super-Microstructure and Ultrafast Process in Advanced Materials, School of Physics and Electronics, Central South University, Changsha, Hunan 410083 (China); Department of Physics and Astronomy, University of Rochester, Rochester, New York 14627 (United States)

2016-01-04

The evolution of the electronic structure at the interface between fullerene (C{sub 60}) and La{sub 0.67}Sr{sub 0.33}MnO{sub 3} (LSMO) has been investigated with ultraviolet photoemission spectroscopy and X-ray photoemission spectroscopy. There is a 0.61 eV barrier for the electrons to be injected from LSMO to C{sub 60}. The energy bands keep bending upward with increasing C{sub 60} thickness. A total energy bending of 0.72 eV is observed, changing the C{sub 60} film from n-type to p-type. The n-p transition is ascribed to the diffusion of oxygen from LSMO to C{sub 60} which subsequently strips electrons from C{sub 60}, making the latter p-type. Our results suggest a buffer layer be inserted between the LSMO and C{sub 60} to lower the interface electron barrier and prevent deterioration of the C{sub 60} film in related spintronic devices.

The Phase Transitions between H 0.27V 0.27W 0.73O 3· {1}/{3} H 2O and V 0.27W 0.73O 2.865: An X-Ray, Thermal Analysis, and HREM Study

Science.gov (United States)

Dupont, L.; Sundberg, M.

1998-03-01

A mixed vanadium-tungsten oxide hydrate (H 0.27V 0.27W 0.73O 3· {1}/{3}H 2O) has been synthesized by a soft chemistry method, and the phase transitions from the hydrate (precursor) to the final product V 0.27W 0.73O 2.865have been studied by thermal analysis, X-ray powder diffraction, and high-resolution electron microscopy (HREM) techniques. Supermetastable, metastable, and stable oxides have been observed. H 0.27V 0.27W 0.73O 3· {1}/{3}H 2O possesses a structure related to WO 3· {1}/{3}H 2O. Dehydration of the precursor leads to a supermetastable phase, H 0.27V 0.27W 0.73O 3, with a structure similar to that of the hydrate. At 350°C this phase transforms to the metastable H 0.27V 0.27W 0.73O 3, with a structure isotypic with WO 3(hex). The phase transition between the hydrate and H 0.27V 0.27W 0.73O 3is both pseudomorphous and topotactic. Removal of hydrogen and oxygen from the metastable oxide induces a second phase transition at 500°C to a more stable phase, V 0.27W 0.73O 2.865, with an oxygen-deficient WO 3-type structure. The monoclinic symmetry of the latter oxide increases at higher temperature, first to orthorhombic and then to tetragonal. This transition is not pseudomorphous but of a topotactic nature. The obtained results suggest that the hydrogen content stabilizes the WO 3(hex)-related structure of the metastable phase. A hypothetical model based on HREM observations is proposed for the structural transformation H 0.27V 0.27W 0.73O 3→V 0.27W 0.73O 2.865.

Electron Excess Doping and Effective Schottky Barrier Reduction on the MoS2/h-BN Heterostructure.

Science.gov (United States)

Joo, Min-Kyu; Moon, Byoung Hee; Ji, Hyunjin; Han, Gang Hee; Kim, Hyun; Lee, Gwanmu; Lim, Seong Chu; Suh, Dongseok; Lee, Young Hee

2016-10-12

Layered hexagonal boron nitride (h-BN) thin film is a dielectric that surpasses carrier mobility by reducing charge scattering with silicon oxide in diverse electronics formed with graphene and transition metal dichalcogenides. However, the h-BN effect on electron doping concentration and Schottky barrier is little known. Here, we report that use of h-BN thin film as a substrate for monolayer MoS 2 can induce ∼6.5 × 10 11 cm -2 electron doping at room temperature which was determined using theoretical flat band model and interface trap density. The saturated excess electron concentration of MoS 2 on h-BN was found to be ∼5 × 10 13 cm -2 at high temperature and was significantly reduced at low temperature. Further, the inserted h-BN enables us to reduce the Coulombic charge scattering in MoS 2 /h-BN and lower the effective Schottky barrier height by a factor of 3, which gives rise to four times enhanced the field-effect carrier mobility and an emergence of metal-insulator transition at a much lower charge density of ∼1.0 × 10 12 cm -2 (T = 25 K). The reduced effective Schottky barrier height in MoS 2 /h-BN is attributed to the decreased effective work function of MoS 2 arisen from h-BN induced n-doping and the reduced effective metal work function due to dipole moments originated from fixed charges in SiO 2 .

Tetragonal-to-Tetragonal Phase Transition in Lead-Free (KxNa1−xNbO3 (x = 0.11 and 0.17 Crystals

Directory of Open Access Journals (Sweden)

Dabin Lin

2014-06-01

Full Text Available Lead free piezoelectric crystals of (KxNa1−xNbO3 (x = 0.11 and 0.17 have been grown by the modified Bridgman method. The structure and chemical composition of the obtained crystals were determined by X-ray diffraction (XRD and electron probe microanalysis (EPMA. The domain structure evolution with increasing temperature for (KxNa1−xNbO3 (x = 0.11 and 0.17 crystals was observed using polarized light microscopy (PLM, where distinguished changes of the domain structures were found to occur at 400 °C and 412 °C respectively, corresponding to the tetragonal to tetragonal phase transition temperatures. Dielectric measurements performed on (K0.11Na0.89NbO3 crystals exhibited tetragonal to tetragonal and tetragonal to cubic phase transitions temperatures at 405 °C and 496 °C, respectively.

Saturated bonds and anomalous electronic transport in transition-metal aluminides

Energy Technology Data Exchange (ETDEWEB)

Schmidt, T.

2006-05-22

This thesis deals with the special electronic properties of the transition-metal aluminides. Following quasicrystals and their approximants it is shown that even materials with small elementary cells exhibit the same surprising effects. So among the transition-metal aluminides also semi-metallic and semiconducting compounds exist, although if they consist of classic-metallic components like Fe, Al, or Cr. These properties are furthermore coupled with a deep pseusogap respectively gap in the density of states and strongly covalent bonds. Bonds are described in this thesis by two eseential properties. First by the bond charge and second by the energetic effect of the bond. It results that in the caes of semiconducting transition-metal aluminides both a saturation of certain bonds and a bond-antibond alteration in the Fermi level is present. By the analysis of the near-order in form of the so-calles coordination polyeders it has been succeeded to establish a simple rule for semiconductors, the five-fold coordination for Al. This rule states that aluminium atoms with their three valence electrons are not able to build more than five saturated bonds to their nearest transition-metal neighbours. In excellent agreement with the bond angles predicted theoretically under assumption of equal-type bonds it results that all binary transition-element aluminide semiconductors exhibit for the Al atoms the same near order. Typical values for specific resistances of the studied materials at room temperature lie in the range of some 100 {mu}{omega}cm, which is farly larger than some 10 {mu}{omega}cm as in the case of the unalloyed metals. SUrprising is furthermore a high transport anisotropy with a ratio of the specific resistances up to 3.0. An essential result of this thesis can be seen in the coupling of the properties of the electronic transport and the bond properties. The small conducitivities could be explained by small values in the density of states and a bond

Transition and synchrotron radiation produced by electrons and particle discrimination

International Nuclear Information System (INIS)

Merkel, B.; Repellin, J.-P.; Sauvage, G.; Chollet, J.C.; Dialinas, M.; Gaillard, J.-M.; Hrisoho, A.; Jean, P.

1976-01-01

Transition radiation from a radiator of 650 lithium foils has been studied in a multiwire proportional chamber filled with a Xenon-CO 2 mixture for two experimental configurations. With the chamber immediately after the radiator, particle discrimination comparable to those reported in the litterature (90% efficiency for electrons, 10% for hadrons) have been observed. With magnetic bending between the radiator and the xenon chamber typical efficiencies of 87% for electrons and less than 0.4% for hadrons have been measured. The discrimination obtained is at least a factor 20 better than for the more conventional configuration. In the latter case, synchrotron radiation has also been observed

Transitions to improved core electron heat confinement in JT-II plasmas

International Nuclear Information System (INIS)

Estrada, T.; Medina, F.; Ascasibar, E.; Balbin, R.; Castejon, F.; Hidalgo, C.; Lopez-Bruna, D.; Petrov, S.

2008-01-01

Transitions to improved core electron heat confinement are triggered by low order rational magnetic surfaces in TJ-II ECH plasmas. Transitions triggered by the rational surface n=4/m=2 show an increase in the ion temperature synchronized with the increase in the electron temperature. SXR measurements demonstrate that, under certain circumstances, the rational surface positioned inside the plasma core region precedes and provides a trigger for the transition. (author)

Temperature behaviour of optical parameters in (Ag3AsS3)0.3(As2S3)0.7 thin films

Science.gov (United States)

Kutsyk, Mykhailo M.; Ráti, Yosyp Y.; Izai, Vitalii Y.; Makauz, Ivan I.; Studenyak, Ihor P.; Kökényesi, Sandor; Komada, Paweł; Zhailaubayev, Yerkin; Smailov, Nurzhigit

2015-12-01

(Ag3AsS3)0.3(As2S3)0.7 thin films were deposited onto a quartz substrate by rapid thermal evaporation. The optical transmission spectra of thin films were measured in the temperature range 77-300 K. It is shown that the absorption edge spectra are described by the Urbach rule. The temperature behaviour of absorption spectra was studied, the temperature dependences of energy position of absorption edge and Urbach energy were investigated. The influence of transition from three-dimensional glass to the two-dimensional thin film as well as influence of Ag3AsS3 introduction into As2S3 on the optical parameters of (Ag3AsS3)0.3(As2S3)0.7 were analysed. The spectral and temperature behaviour or refractive index for (Ag3AsS3)0.3(As2S3)0.7 thin film were studied.

Predicting a new phase (T'') of two-dimensional transition metal di-chalcogenides and strain-controlled topological phase transition

Science.gov (United States)

Ma, Fengxian; Gao, Guoping; Jiao, Yalong; Gu, Yuantong; Bilic, Ante; Zhang, Haijun; Chen, Zhongfang; Du, Aijun

2016-02-01

Single layered transition metal dichalcogenides have attracted tremendous research interest due to their structural phase diversities. By using a global optimization approach, we have discovered a new phase of transition metal dichalcogenides (labelled as T''), which is confirmed to be energetically, dynamically and kinetically stable by our first-principles calculations. The new T'' MoS2 phase exhibits an intrinsic quantum spin Hall (QSH) effect with a nontrivial gap as large as 0.42 eV, suggesting that a two-dimensional (2D) topological insulator can be achieved at room temperature. Most interestingly, there is a topological phase transition simply driven by a small tensile strain of up to 2%. Furthermore, all the known MX2 (M = Mo or W; X = S, Se or Te) monolayers in the new T'' phase unambiguously display similar band topologies and strain controlled topological phase transitions. Our findings greatly enrich the 2D families of transition metal dichalcogenides and offer a feasible way to control the electronic states of 2D topological insulators for the fabrication of high-speed spintronics devices.Single layered transition metal dichalcogenides have attracted tremendous research interest due to their structural phase diversities. By using a global optimization approach, we have discovered a new phase of transition metal dichalcogenides (labelled as T''), which is confirmed to be energetically, dynamically and kinetically stable by our first-principles calculations. The new T'' MoS2 phase exhibits an intrinsic quantum spin Hall (QSH) effect with a nontrivial gap as large as 0.42 eV, suggesting that a two-dimensional (2D) topological insulator can be achieved at room temperature. Most interestingly, there is a topological phase transition simply driven by a small tensile strain of up to 2%. Furthermore, all the known MX2 (M = Mo or W; X = S, Se or Te) monolayers in the new T'' phase unambiguously display similar band topologies and strain controlled topological

Detection of radiation transitions between 4d9(D5/3,3/2)5s2nl and 4d105p(2P1/2,3/20)nl of self-ionized states of cadmium atom at electron-ion collisions

International Nuclear Information System (INIS)

Gomonaj, A.N.; Imre, A.I.

2005-01-01

Radiation transitions between 4d 9 ( 2 D 5/2,3/2 )5s 2 nl and 4d 10 5p( 2 P 1/2,3/2 0 )nl self-ionized states of Cd atom being dielectron satellites of λ325.0 nm (4d 9 5s 22 D 3/2 →4d 10 5p 2 P 1/2 0 ) and λ353.6 nm (4d 9 5s 22 D 3/2 → 4d 10 5p 2 P 3/2 0 ) laser lines of Cd + ion were detected for the first time at electron-ion collisions. One studied energy dependences of the effective cross sections of electron excitation of the satellite lines within 7-10 eV energy range. The effective cross sections of excitation of dielectron satellites constitutes ∼ 10 -17 cm 2 that is comparable with the efficiency of excitation of the laser lines [ru

The dynamics of the laser-induced metal-semiconductor phase transition of samarium sulfide (SmS)

International Nuclear Information System (INIS)

Kaempfer, Tino

2009-01-01

The present thesis is dedicated to the experimental study of the metal-semiconductor phase transition of samarium sulfide (SmS): Temperature- and time-resolved experiments on the characterization of the phase transition of mixed-valence SmS samples (M-SmS) are presented. The measurement of the dynamics of the laser-induced phase transition pursues via time-resolved ultrashort-time microscopy and by X-ray diffraction with sub-picosecond time resolution. The electronic and structural processes, which follow an excitation of M-SmS with infrared femtosecond laser pulses, are physically interpreted on the base of the results obtained in this thesis and model imaginations. [de

Observation of $B^0_s\\to\\bar{D}^0 K^0_S$ and evidence for $B^0_s\\to\\bar{D}^{*0} K^0_S$ decays

CERN Document Server

Aaij, Roel; Adeva, Bernardo; Adinolfi, Marco; Affolder, Anthony; Ajaltouni, Ziad; Akar, Simon; Albrecht, Johannes; Alessio, Federico; Alexander, Michael; Ali, Suvayu; Alkhazov, Georgy; Alvarez Cartelle, Paula; Alves Jr, Antonio Augusto; Amato, Sandra; Amerio, Silvia; Amhis, Yasmine; An, Liupan; Anderlini, Lucio; Andreassi, Guido; Andreotti, Mirco; Andrews, Jason; Appleby, Robert; Aquines Gutierrez, Osvaldo; Archilli, Flavio; d'Argent, Philippe; Artamonov, Alexander; Artuso, Marina; Aslanides, Elie; Auriemma, Giulio; Baalouch, Marouen; Bachmann, Sebastian; Back, John; Badalov, Alexey; Baesso, Clarissa; Baldini, Wander; Barlow, Roger; Barschel, Colin; Barsuk, Sergey; Barter, William; Batozskaya, Varvara; Battista, Vincenzo; Bay, Aurelio; Beaucourt, Leo; Beddow, John; Bedeschi, Franco; Bediaga, Ignacio; Bel, Lennaert; Bellee, Violaine; Belloli, Nicoletta; Belyaev, Ivan; Ben-Haim, Eli; Bencivenni, Giovanni; Benson, Sean; Benton, Jack; Berezhnoy, Alexander; Bernet, Roland; Bertolin, Alessandro; Bettler, Marc-Olivier; van Beuzekom, Martinus; Bifani, Simone; Billoir, Pierre; Bird, Thomas; Birnkraut, Alex; Bizzeti, Andrea; Blake, Thomas; Blanc, Frédéric; Blouw, Johan; Blusk, Steven; Bocci, Valerio; Bondar, Alexander; Bondar, Nikolay; Bonivento, Walter; Borghi, Silvia; Borisyak, Maxim; Borsato, Martino; Bowcock, Themistocles; Bowen, Espen Eie; Bozzi, Concezio; Braun, Svende; Britsch, Markward; Britton, Thomas; Brodzicka, Jolanta; Brook, Nicholas; Buchanan, Emma; Burr, Christopher; Bursche, Albert; Buytaert, Jan; Cadeddu, Sandro; Calabrese, Roberto; Calvi, Marta; Calvo Gomez, Miriam; Campana, Pierluigi; Campora Perez, Daniel; Capriotti, Lorenzo; Carbone, Angelo; Carboni, Giovanni; Cardinale, Roberta; Cardini, Alessandro; Carniti, Paolo; Carson, Laurence; Carvalho Akiba, Kazuyoshi; Casse, Gianluigi; Cassina, Lorenzo; Castillo Garcia, Lucia; Cattaneo, Marco; Cauet, Christophe; Cavallero, Giovanni; Cenci, Riccardo; Charles, Matthew; Charpentier, Philippe; Chatzikonstantinidis, Georgios; Chefdeville, Maximilien; Chen, Shanzhen; Cheung, Shu-Faye; Chiapolini, Nicola; Chrzaszcz, Marcin; Cid Vidal, Xabier; Ciezarek, Gregory; Clarke, Peter; Clemencic, Marco; Cliff, Harry; Closier, Joel; Coco, Victor; Cogan, Julien; Cogneras, Eric; Cogoni, Violetta; Cojocariu, Lucian; Collazuol, Gianmaria; Collins, Paula; Comerma-Montells, Albert; Contu, Andrea; Cook, Andrew; Coombes, Matthew; Coquereau, Samuel; Corti, Gloria; Corvo, Marco; Couturier, Benjamin; Cowan, Greig; Craik, Daniel Charles; Crocombe, Andrew; Cruz Torres, Melissa Maria; Cunliffe, Samuel; Currie, Robert; D'Ambrosio, Carmelo; Dall'Occo, Elena; Dalseno, Jeremy; David, Pieter; Davis, Adam; De Aguiar Francisco, Oscar; De Bruyn, Kristof; De Capua, Stefano; De Cian, Michel; De Miranda, Jussara; De Paula, Leandro; De Simone, Patrizia; Dean, Cameron Thomas; Decamp, Daniel; Deckenhoff, Mirko; Del Buono, Luigi; Déléage, Nicolas; Demmer, Moritz; Derkach, Denis; Deschamps, Olivier; Dettori, Francesco; Dey, Biplab; Di Canto, Angelo; Di Ruscio, Francesco; Dijkstra, Hans; Donleavy, Stephanie; Dordei, Francesca; Dorigo, Mirco; Dosil Suárez, Alvaro; Dovbnya, Anatoliy; Dreimanis, Karlis; Dufour, Laurent; Dujany, Giulio; Dungs, Kevin; Durante, Paolo; Dzhelyadin, Rustem; Dziurda, Agnieszka; Dzyuba, Alexey; Easo, Sajan; Egede, Ulrik; Egorychev, Victor; Eidelman, Semen; Eisenhardt, Stephan; Eitschberger, Ulrich; Ekelhof, Robert; Eklund, Lars; El Rifai, Ibrahim; Elsasser, Christian; Ely, Scott; Esen, Sevda; Evans, Hannah Mary; Evans, Timothy; Falabella, Antonio; Färber, Christian; Farley, Nathanael; Farry, Stephen; Fay, Robert; Ferguson, Dianne; Fernandez Albor, Victor; Ferrari, Fabio; Ferreira Rodrigues, Fernando; Ferro-Luzzi, Massimiliano; Filippov, Sergey; Fiore, Marco; Fiorini, Massimiliano; Firlej, Miroslaw; Fitzpatrick, Conor; Fiutowski, Tomasz; Fleuret, Frederic; Fohl, Klaus; Fol, Philip; Fontana, Marianna; Fontanelli, Flavio; Forshaw, Dean Charles; Forty, Roger; Frank, Markus; Frei, Christoph; Frosini, Maddalena; Fu, Jinlin; Furfaro, Emiliano; Gallas Torreira, Abraham; Galli, Domenico; Gallorini, Stefano; Gambetta, Silvia; Gandelman, Miriam; Gandini, Paolo; Gao, Yuanning; García Pardiñas, Julián; Garra Tico, Jordi; Garrido, Lluis; Gascon, David; Gaspar, Clara; Gauld, Rhorry; Gavardi, Laura; Gazzoni, Giulio; Gerick, David; Gersabeck, Evelina; Gersabeck, Marco; Gershon, Timothy; Ghez, Philippe; Gianì, Sebastiana; Gibson, Valerie; Girard, Olivier Göran; Giubega, Lavinia-Helena; Gligorov, V.V.; Göbel, Carla; Golubkov, Dmitry; Golutvin, Andrey; Gomes, Alvaro; Gotti, Claudio; Grabalosa Gándara, Marc; Graciani Diaz, Ricardo; Granado Cardoso, Luis Alberto; Graugés, Eugeni; Graverini, Elena; Graziani, Giacomo; Grecu, Alexandru; Greening, Edward; Griffith, Peter; Grillo, Lucia; Grünberg, Oliver; Gui, Bin; Gushchin, Evgeny; Guz, Yury; Gys, Thierry; Hadavizadeh, Thomas; Hadjivasiliou, Christos; Haefeli, Guido; Haen, Christophe; Haines, Susan; Hall, Samuel; Hamilton, Brian; Han, Xiaoxue; Hansmann-Menzemer, Stephanie; Harnew, Neville; Harnew, Samuel; Harrison, Jonathan; He, Jibo; Head, Timothy; Heijne, Veerle; Heister, Arno; Hennessy, Karol; Henrard, Pierre; Henry, Louis; Hernando Morata, Jose Angel; van Herwijnen, Eric; Heß, Miriam; Hicheur, Adlène; Hill, Donal; Hoballah, Mostafa; Hombach, Christoph; Hulsbergen, Wouter; Humair, Thibaud; Hushchyn, Mikhail; Hussain, Nazim; Hutchcroft, David; Hynds, Daniel; Idzik, Marek; Ilten, Philip; Jacobsson, Richard; Jaeger, Andreas; Jalocha, Pawel; Jans, Eddy; Jawahery, Abolhassan; John, Malcolm; Johnson, Daniel; Jones, Christopher; Joram, Christian; Jost, Beat; Jurik, Nathan; Kandybei, Sergii; Kanso, Walaa; Karacson, Matthias; Karbach, Moritz; Karodia, Sarah; Kecke, Matthieu; Kelsey, Matthew; Kenyon, Ian; Kenzie, Matthew; Ketel, Tjeerd; Khairullin, Egor; Khanji, Basem; Khurewathanakul, Chitsanu; Kirn, Thomas; Klaver, Suzanne; Klimaszewski, Konrad; Kochebina, Olga; Kolpin, Michael; Komarov, Ilya; Koopman, Rose; Koppenburg, Patrick; Kozeiha, Mohamad; Kravchuk, Leonid; Kreplin, Katharina; Kreps, Michal; Krokovny, Pavel; Kruse, Florian; Krzemien, Wojciech; Kucewicz, Wojciech; Kucharczyk, Marcin; Kudryavtsev, Vasily; Kuonen, Axel Kevin; Kurek, Krzysztof; Kvaratskheliya, Tengiz; Lacarrere, Daniel; Lafferty, George; Lai, Adriano; Lambert, Dean; Lanfranchi, Gaia; Langenbruch, Christoph; Langhans, Benedikt; Latham, Thomas; Lazzeroni, Cristina; Le Gac, Renaud; van Leerdam, Jeroen; Lees, Jean-Pierre; Lefèvre, Regis; Leflat, Alexander; Lefrançois, Jacques; Lemos Cid, Edgar; Leroy, Olivier; Lesiak, Tadeusz; Leverington, Blake; Li, Yiming; Likhomanenko, Tatiana; Liles, Myfanwy; Lindner, Rolf; Linn, Christian; Lionetto, Federica; Liu, Bo; Liu, Xuesong; Loh, David; Longstaff, Iain; Lopes, Jose; Lucchesi, Donatella; Lucio Martinez, Miriam; Luo, Haofei; Lupato, Anna; Luppi, Eleonora; Lupton, Oliver; Lusardi, Nicola; Lusiani, Alberto; Machefert, Frederic; Maciuc, Florin; Maev, Oleg; Maguire, Kevin; Malde, Sneha; Malinin, Alexander; Manca, Giulia; Mancinelli, Giampiero; Manning, Peter Michael; Mapelli, Alessandro; Maratas, Jan; Marchand, Jean François; Marconi, Umberto; Marin Benito, Carla; Marino, Pietro; Marks, Jörg; Martellotti, Giuseppe; Martin, Morgan; Martinelli, Maurizio; Martinez Santos, Diego; Martinez Vidal, Fernando; Martins Tostes, Danielle; Massacrier, Laure Marie; Massafferri, André; Matev, Rosen; Mathad, Abhijit; Mathe, Zoltan; Matteuzzi, Clara; Mauri, Andrea; Maurin, Brice; Mazurov, Alexander; McCann, Michael; McCarthy, James; McNab, Andrew; McNulty, Ronan; Meadows, Brian; Meier, Frank; Meissner, Marco; Melnychuk, Dmytro; Merk, Marcel; Michielin, Emanuele; Milanes, Diego Alejandro; Minard, Marie-Noelle; Mitzel, Dominik Stefan; Molina Rodriguez, Josue; Monroy, Ignacio Alberto; Monteil, Stephane; Morandin, Mauro; Morawski, Piotr; Mordà, Alessandro; Morello, Michael Joseph; Moron, Jakub; Morris, Adam Benjamin; Mountain, Raymond; Muheim, Franz; Müller, Dominik; Müller, Janine; Müller, Katharina; Müller, Vanessa; Mussini, Manuel; Muster, Bastien; Naik, Paras; Nakada, Tatsuya; Nandakumar, Raja; Nandi, Anita; Nasteva, Irina; Needham, Matthew; Neri, Nicola; Neubert, Sebastian; Neufeld, Niko; Neuner, Max; Nguyen, Anh Duc; Nguyen, Thi-Dung; Nguyen-Mau, Chung; Niess, Valentin; Niet, Ramon; Nikitin, Nikolay; Nikodem, Thomas; Novoselov, Alexey; O'Hanlon, Daniel Patrick; Oblakowska-Mucha, Agnieszka; Obraztsov, Vladimir; Ogilvy, Stephen; Okhrimenko, Oleksandr; Oldeman, Rudolf; Onderwater, Gerco; Osorio Rodrigues, Bruno; Otalora Goicochea, Juan Martin; Otto, Adam; Owen, Patrick; Oyanguren, Maria Aranzazu; Palano, Antimo; Palombo, Fernando; Palutan, Matteo; Panman, Jacob; Papanestis, Antonios; Pappagallo, Marco; Pappalardo, Luciano; Pappenheimer, Cheryl; Parker, William; Parkes, Christopher; Passaleva, Giovanni; Patel, Girish; Patel, Mitesh; Patrignani, Claudia; Pearce, Alex; Pellegrino, Antonio; Penso, Gianni; Pepe Altarelli, Monica; Perazzini, Stefano; Perret, Pascal; Pescatore, Luca; Petridis, Konstantinos; Petrolini, Alessandro; Petruzzo, Marco; Picatoste Olloqui, Eduardo; Pietrzyk, Boleslaw; Pikies, Malgorzata; Pinci, Davide; Pistone, Alessandro; Piucci, Alessio; Playfer, Stephen; Plo Casasus, Maximo; Poikela, Tuomas; Polci, Francesco; Poluektov, Anton; Polyakov, Ivan; Polycarpo, Erica; Popov, Alexander; Popov, Dmitry; Popovici, Bogdan; Potterat, Cédric; Price, Eugenia; Price, Joseph David; Prisciandaro, Jessica; Pritchard, Adrian; Prouve, Claire; Pugatch, Valery; Puig Navarro, Albert; Punzi, Giovanni; Qian, Wenbin; Quagliani, Renato; Rachwal, Bartolomiej; Rademacker, Jonas; Rama, Matteo; Ramos Pernas, Miguel; Rangel, Murilo; Raniuk, Iurii; Rauschmayr, Nathalie; Raven, Gerhard; Redi, Federico; Reichert, Stefanie; dos Reis, Alberto; Renaudin, Victor; Ricciardi, Stefania; Richards, Sophie; Rihl, Mariana; Rinnert, Kurt; Rives Molina, Vincente; Robbe, Patrick; Rodrigues, Ana Barbara; Rodrigues, Eduardo; Rodriguez Lopez, Jairo Alexis; Rodriguez Perez, Pablo; Roiser, Stefan; Romanovsky, Vladimir; Romero Vidal, Antonio; Ronayne, John William; Rotondo, Marcello; Ruf, Thomas; Ruiz Valls, Pablo; Saborido Silva, Juan Jose; Sagidova, Naylya; Saitta, Biagio; Salustino Guimaraes, Valdir; Sanchez Mayordomo, Carlos; Sanmartin Sedes, Brais; Santacesaria, Roberta; Santamarina Rios, Cibran; Santimaria, Marco; Santovetti, Emanuele; Sarti, Alessio; Satriano, Celestina; Satta, Alessia; Saunders, Daniel Martin; Savrina, Darya; Schael, Stefan; Schiller, Manuel; Schindler, Heinrich; Schlupp, Maximilian; Schmelling, Michael; Schmelzer, Timon; Schmidt, Burkhard; Schneider, Olivier; Schopper, Andreas; Schubiger, Maxime; Schune, Marie Helene; Schwemmer, Rainer; Sciascia, Barbara; Sciubba, Adalberto; Semennikov, Alexander; Serra, Nicola; Serrano, Justine; Sestini, Lorenzo; Seyfert, Paul; Shapkin, Mikhail; Shapoval, Illya; Shcheglov, Yury; Shears, Tara; Shekhtman, Lev; Shevchenko, Vladimir; Shires, Alexander; Siddi, Benedetto Gianluca; Silva Coutinho, Rafael; Silva de Oliveira, Luiz Gustavo; Simi, Gabriele; Sirendi, Marek; Skidmore, Nicola; Skwarnicki, Tomasz; Smith, Edmund; Smith, Eluned; Smith, Iwan Thomas; Smith, Jackson; Smith, Mark; Snoek, Hella; Sokoloff, Michael; Soler, Paul; Soomro, Fatima; Souza, Daniel; Souza De Paula, Bruno; Spaan, Bernhard; Spradlin, Patrick; Sridharan, Srikanth; Stagni, Federico; Stahl, Marian; Stahl, Sascha; Stefkova, Slavomira; Steinkamp, Olaf; Stenyakin, Oleg; Stevenson, Scott; Stoica, Sabin; Stone, Sheldon; Storaci, Barbara; Stracka, Simone; Straticiuc, Mihai; Straumann, Ulrich; Sun, Liang; Sutcliffe, William; Swientek, Krzysztof; Swientek, Stefan; Syropoulos, Vasileios; Szczekowski, Marek; Szumlak, Tomasz; T'Jampens, Stephane; Tayduganov, Andrey; Tekampe, Tobias; Tellarini, Giulia; Teubert, Frederic; Thomas, Christopher; Thomas, Eric; van Tilburg, Jeroen; Tisserand, Vincent; Tobin, Mark; Todd, Jacob; Tolk, Siim; Tomassetti, Luca; Tonelli, Diego; Topp-Joergensen, Stig; Torr, Nicholas; Tournefier, Edwige; Tourneur, Stephane; Trabelsi, Karim; Traill, Murdo; Tran, Minh Tâm; Tresch, Marco; Trisovic, Ana; Tsaregorodtsev, Andrei; Tsopelas, Panagiotis; Tuning, Niels; Ukleja, Artur; Ustyuzhanin, Andrey; Uwer, Ulrich; Vacca, Claudia; Vagnoni, Vincenzo; Valenti, Giovanni; Vallier, Alexis; Vazquez Gomez, Ricardo; Vazquez Regueiro, Pablo; Vázquez Sierra, Carlos; Vecchi, Stefania; van Veghel, Maarten; Velthuis, Jaap; Veltri, Michele; Veneziano, Giovanni; Vesterinen, Mika; Viaud, Benoit; Vieira, Daniel; Vieites Diaz, Maria; Vilasis-Cardona, Xavier; Volkov, Vladimir; Vollhardt, Achim; Voong, David; Vorobyev, Alexey; Vorobyev, Vitaly; Voß, Christian; de Vries, Jacco; Waldi, Roland; Wallace, Charlotte; Wallace, Ronan; Walsh, John; Wang, Jianchun; Ward, David; Watson, Nigel; Websdale, David; Weiden, Andreas; Whitehead, Mark; Wicht, Jean; Wilkinson, Guy; Wilkinson, Michael; Williams, Mark Richard James; Williams, Matthew; Williams, Mike; Williams, Timothy; Wilson, Fergus; Wimberley, Jack; Wishahi, Julian; Wislicki, Wojciech; Witek, Mariusz; Wormser, Guy; Wotton, Stephen; Wraight, Kenneth; Wright, Simon; Wyllie, Kenneth; Xie, Yuehong; Xu, Zhirui; Yang, Zhenwei; Yu, Jiesheng; Yuan, Xuhao; Yushchenko, Oleg; Zangoli, Maria; Zavertyaev, Mikhail; Zhang, Liming; Zhang, Yanxi; Zhelezov, Alexey; Zhokhov, Anatoly; Zhong, Liang; Zhukov, Valery; Zucchelli, Stefano

2016-04-21

The first observation of the $B^0_s\\to\\bar{D}^0 K^0_S$ decay mode and evidence for the $B^0_s\\to\\bar{D}^{*0} K^0_S$ decay mode are reported. The data sample corresponds to an integrated luminosity of 3.0 $\\text{fb}^{-1}$ collected in $pp$ collisions by LHCb at center-of-mass energies of 7 and 8 TeV. The branching fractions are measured to be \\begin{align*} \\mathcal{B}(B^0_s\\to\\bar{D}^0 \\bar{K}^0) &= (4.3\\pm0.5(\\text{stat})\\pm0.3(\\text{syst})\\pm0.3(\\text{frag})\\pm0.6(\\text{norm}))\\times10^{-4},\\\\ \\mathcal{B}(B^0_s\\to\\bar{D}^{*0} \\bar{K}^0) &= (2.8\\pm1.0(\\text{stat})\\pm0.3(\\text{syst})\\pm0.2(\\text{frag})\\pm0.4(\\text{norm}))\\times10^{-4}, \\end{align*} where the uncertainties are due to contributions coming from statistical precision, systematic effects, and the precision of two external inputs, the ratio $f_s/f_d$ and the branching fraction of $B^0\\to\\bar{D}^0 K^0_S$, which is used as a calibration channel.

Time-resolved electron-beam characterizations with optical transition radiation

Energy Technology Data Exchange (ETDEWEB)

Lumpkin, A.H. (Argonne National Lab., IL (United States)); Wilke, M.D. (Los Alamos National Lab., NM (United States))

1992-01-01

Time-resolved characterizations of electron beams using optical transition radiation (OTR) as a prompt conversion mechanism have recently been extended on the Los Alamos Free-electron Laser (FEL) facility 40-MeV linac. Two key timescales for rf-linac driven FELs are the micropulse (10 ps) and the macropulse (5 {mu}s to 1 ms). In the past we have used gated, intensified cameras to select a single or few micropulses (25 to 400 ns gate width) out of the pulse train to evaluate submacropulse effects. Recently, we have obtained some of the first measurements of micropulse bunch length (7 to 10 ps) and submacropulse spatial position and profile using OTR and a Hamamatsu streak camera. Additionally, micropulse elongation effects and head-to-tail transverse kicks are reported as a function of charge.

Time-resolved electron-beam characterizations with optical transition radiation

Energy Technology Data Exchange (ETDEWEB)

Lumpkin, A.H. [Argonne National Lab., IL (United States); Wilke, M.D. [Los Alamos National Lab., NM (United States)

1992-09-01

Time-resolved characterizations of electron beams using optical transition radiation (OTR) as a prompt conversion mechanism have recently been extended on the Los Alamos Free-electron Laser (FEL) facility 40-MeV linac. Two key timescales for rf-linac driven FELs are the micropulse (10 ps) and the macropulse (5 {mu}s to 1 ms). In the past we have used gated, intensified cameras to select a single or few micropulses (25 to 400 ns gate width) out of the pulse train to evaluate submacropulse effects. Recently, we have obtained some of the first measurements of micropulse bunch length (7 to 10 ps) and submacropulse spatial position and profile using OTR and a Hamamatsu streak camera. Additionally, micropulse elongation effects and head-to-tail transverse kicks are reported as a function of charge.

Few electron quantum dot coupling to donor implanted electron spins

Science.gov (United States)

Rudolph, Martin; Harvey-Collard, Patrick; Neilson, Erik; Gamble, John; Muller, Richard; Jacobson, Toby; Ten-Eyck, Greg; Wendt, Joel; Pluym, Tammy; Lilly, Michael; Carroll, Malcolm

2015-03-01

Donor-based Si qubits are receiving increased interest because of recent demonstrations of high fidelity electron or nuclear spin qubits and their coupling. Quantum dot (QD) mediated interactions between donors are of interest for future coupling of two donors. We present experiment and modeling of a polysilicon/Si MOS QD, charge-sensed by a neighboring many electron QD, capable of coupling to one or two donor implanted electron spins (D) while tuned to the few electron regime. The unique design employs two neighboring gated wire FETs and self-aligned implants, which supports many configurations of implanted donors. We can access the (0,1) ⇔(1,0) transition between the D and QD, as well as the resonance condition between the few electron QD and two donors ((0,N,1) ⇔(0,N +1,0) ⇔(1,N,0)). We characterize capacitances and tunnel rate behavior combined with semi-classical and full configuration interaction simulations to study the energy landscape and kinetics of D-QD transitions. This work was performed, in part, at the Center for Integrated Nanotechnologies, a U.S. DOE, Office of Basic Energy Sciences user facility. The work was supported by the Sandia National Laboratories Directed Research and Development Program. Sandia National Laboratories is a multi-program laboratory operated by Sandia Corporation, a Lockheed-Martin Company, for the U. S. Department of Energy under Contract No. DE-AC04-94AL85000.

Intra- and inter-atomic optical transitions of Fe, Co, and Ni ferrocyanides studied using first-principles many-electron calculations

Energy Technology Data Exchange (ETDEWEB)

Watanabe, Shinta, E-mail: s-watanabe@nucl.nagoya-u.ac.jp, E-mail: j-onoe@nucl.nagoya-u.ac.jp; Sawada, Yuki; Nakaya, Masato; Yoshino, Masahito; Nagasaki, Takanori; Onoe, Jun, E-mail: s-watanabe@nucl.nagoya-u.ac.jp, E-mail: j-onoe@nucl.nagoya-u.ac.jp [Department of Materials, Physics and Energy Engineering, Graduated School of Engineering, Nagoya University, Furo-cho, Chikusa-ku, Nagoya, Aichi 464-8603 (Japan); Kameyama, Tatsuya; Torimoto, Tsukasa [Department of Crystalline Materials Science, Graduated School of Engineering, Nagoya University, Furo-cho, Chikusa-ku, Nagoya, Aichi 464-8603 (Japan); Inaba, Yusuke; Takahashi, Hideharu; Takeshita, Kenji [Research Laboratory for Nuclear Reactors, Tokyo Institute of Technology, 2-12-1-N1-16 O-okayama, Meguro-ku, Tokyo 152-8550 (Japan)

2016-06-21

We have investigated the electronic structures and optical properties of Fe, Co, and Ni ferrocyanide nanoparticles using first-principles relativistic many-electron calculations. The overall features of the theoretical absorption spectra for Fe, Ni, and Co ferrocyanides calculated using a first-principles many-electron method well reproduced the experimental one. The origins of the experimental absorption spectra were clarified by performing a configuration analysis based on the many-electron wave functions. For Fe ferrocyanide, the experimental absorption peaks originated from not only the charge-transfer transitions from Fe{sup 2+} to Fe{sup 3+} but also the 3d-3d intra-transitions of Fe{sup 3+} ions. In addition, the spin crossover transition of Fe{sup 3+} predicted by the many-electron calculations was about 0.24 eV. For Co ferrocyanide, the experimental absorption peaks were mainly attributed to the 3d-3d intra-transitions of Fe{sup 2+} ions. In contrast to the Fe and Co ferrocyanides, Ni ferrocyanide showed that the absorption peaks originated from the 3d-3d intra-transitions of Ni{sup 3+} ions in a low-energy region, while from both the 3d-3d intra-transitions of Fe{sup 2+} ions and the charge-transfer transitions from Fe{sup 2+} to Ni{sup 3+} in a high-energy region. These results were quite different from those of density-functional theory (DFT) calculations. The discrepancy between the results of DFT calculations and those of many-electron calculations suggested that the intra- and inter-atomic transitions of transition metal ions are significantly affected by the many-body effects of strongly correlated 3d electrons.

Optical properties and electronic transitions of zinc oxide, ferric oxide, cerium oxide, and samarium oxide in the ultraviolet and extreme ultraviolet

DEFF Research Database (Denmark)

Pauly, N; Yubero, F; Espinós, J P

2017-01-01

Optical properties and electronic transitions of four oxides, namely zinc oxide, ferric oxide, cerium oxide, and samarium oxide, are determined in the ultraviolet and extreme ultraviolet by reflection electron energy loss spectroscopy using primary electron energies in the range 0.3-2.0 ke...

Electron correlation influenced magnetic phase transitions in f-electron systems

International Nuclear Information System (INIS)

Frauenheim, T.; Ropke, G.

1980-01-01

The temperature-induced phase transition (on lowering the temperature) antiferromagnet-ferromagnet in the heavy rare earth and some of actinide compounds is qualitatively explained in the scope of a two-band Hubbard model and the more complex RKKY model as the result of electron correlation effects in the conduction bands. (orig.)

Exploring the electron density localization in single MoS2 monolayers by means of a localize-electrons detector and the quantum theory of atoms in molecules

Directory of Open Access Journals (Sweden)

Yosslen Aray

2017-11-01

Full Text Available The nature of the electron density localization in a MoS2 monolayer under 0 % to 11% tensile strain has been systematically studied by means of a localized electron detector function and the Quantum Theory of atoms in molecules. At 10% tensile strain, this monolayer become metallic. It was found that for less than 6.5% of applied stress, the same atomic structure of the equilibrium geometry (0% strain is maintained; while over 6.5% strain induces a transformation to a structure where the sulfur atoms placed on the top and bottom layer form S2 groups. The localized electron detector function shows the presence of zones of highly electron delocalization extending throughout the Mo central layer. For less than 10% tensile strain, these zones comprise the BCPs and the remainder CPs in separates regions of the space; while for the structures beyond 10% strain, all the critical points are involved in a region of highly delocalized electrons that extends throughout the material. This dissimilar electron localization pattern is like to that previously reported for semiconductors such as Ge bulk and metallic systems such as transition metals bulk.

Dependence of the interband transitions on the in mole fraction and the applied electric field in In xGa1-xAs/In0.52Al0.48As multiple quantum wells

International Nuclear Information System (INIS)

Kim, J.H.; Woo, J.T.; Lee, I.; Kim, T.W.; Yoo, K.H.; Kim, M.D.; Ram-Mohan, L.R.

2005-01-01

Transmission electron microscopy (TEM) and photocurrent (PC) measurements were carried out to investigate the microstructural properties and excitonic transitions in In x Ga 1-x As/In 0.52 Al 0.48 As multiple quantum wells (MQWs) for x = 0.54, 0.57 and 0.60. TEM images showed that high-quality 11-period In x Ga 1-x As/In 0.52 Al 0.48 As MQWs had high-quality heterointerfaces. The results for the PC spectra at 300 K showed that the peaks corresponding to the excitonic transitions from the ground state electronic sub-band to the ground state heavy-hole band (E 1 -HH 1 ) and the ground state electronic sub-band to the ground state light-hole band (E 1 -LH 1 ) became closer to each other with decreasing In mole fraction and that E 1 -HH 1 and E 1 -LH 1 excitonic peaks shifted to longer wavelength with increasing applied electric field. The calculated values of the E 1 -HH 1 interband transition energies were in qualitative agreement with those obtained form the PC measurements with and without applied electric field. These results can be helpful in understanding potential applications of In x Ga 1-x As/In y Al 1-y As MQWs dependent on In mole fraction and applied electric field in long-wavelength optoelectronic devices

Theoretical formulation of optical conductivity of La0.7Ca0.3MnO3 exhibiting paramagnetic insulator - ferromagnetic metal transition

Science.gov (United States)

Satiawati, L.; Majidi, M. A.

2017-07-01

A theory of high-energy optical conductivity of La0.7Ca0.3MnO3 has been proposed previously. The proposed theory works to explain the temperature-dependence of the optical conductivity for the photon energy region above ˜0.5 eV for up to ˜22 eV, but fails to capture the correct physics close to the dc limit in which metal-insulator transition occurs. The missing physics at the low energy has been acknowledged as mainly due to not incorporating phonon degree of freedom and electron-phonon interactions. In this study, we aim to complete the above theory by proposing a more complete Hamiltonian incorporating additional terms such as crystal field, two modes of Jahn-Teller vibrations, and coupling between electrons and the two Jahn-Teller vibrational modes. We solve the model by means of dynamical mean-field theory. At this stage, we aim to derive the analytical formulae involved in the calculation, and formulate the algorithmic implementation for the self-consistent calculation process. Our final goal is to compute the density of states and the optical conductivity for the complete photon energy range from 0 to 22 eV at various temperatures, and compare them with the experimental data. We expect that the improved model preserves the correct temperature-dependent physics at high photon energies, as already captured by the previous model, while it would also reveal ferromagnetic metal - paramagnetic insulator transition at the dc limit.

Phase transitions in Fe_0_._5Co_0_._5 (110) thin films

International Nuclear Information System (INIS)

Ramírez-Dámaso, G.; Castillo-Alvarado, F.L.; Rojas-Hernández, E.

2016-01-01

In this paper, we present calculations for two second-order phase transitions in (110) Fe_0_._5Co_0_._5 thin films with 11, 15, and 19 monoatomic layers. The lattice and magnetic transitions are based on thermodynamic equilibrium considerations of the magnetic alloy. The procedure proposed by Valenta and Sukiennicki was applied to calculate the composition x(i), the lattice order parameter t(i), and the magnetic order parameter σ(i) as a function of temperature T. We confirmed that both phase transitions, lattice and magnetic, are of the second order, in accordance with experimental results in the literature. The obtained behavior of these parameters indicates their inhomogeneity due to the boundary conditions on the surfaces of the thin film.

An alternative laser driven photodissociation mechanism of pyrrole via π*1σ/S0 conical intersection

Science.gov (United States)

Nandipati, K. R.; Lan, Z.; Singh, H.; Mahapatra, S.

2017-06-01

A first principles quantum dynamics study of N-H photodissociation of pyrrole on the S0-1π σ*(A12) coupled electronic states is carried out with the aid of an optimally designed UV-laser pulse. A new photodissociation path, as compared to the conventional barrier crossing on the π*1σ state, opens up upon electronic transitions under the influence of pump-dump laser pulses, which efficiently populate both the dissociation channels. The interplay of electronic transitions due both to vibronic coupling and the laser pulse is observed in the control mechanism and discussed in detail. The proposed control mechanism seems to be robust, and not discussed in the literature so far, and is expected to trigger future experiments on the π*1σ photochemistry of molecules of chemical and biological importance. The design of the optimal pulses and their application to enhance the overall dissociation probability is carried out within the framework of optimal control theory. The quantum dynamics of the system in the presence of pulse is treated by solving the time-dependent Schrödinger equation in the semi-classical dipole approximation.

Relaxation dynamics following transition of solvated electrons

International Nuclear Information System (INIS)

Barnett, R.B.; Landman, U.; Nitzan, A.

1989-01-01

Relaxation dynamics following an electronic transition of an excess solvated electron in clusters and in bulk water is studied using an adiabatic simulation method. In this method the solvent evolves classically and the electron is constrained to a specified state. The coupling between the solvent and the excess electron is evaluated via the quantum expectation value of the electron--water molecule interaction potential. The relaxation following excitation (or deexcitation) is characterized by two time scales: (i) a very fast (/similar to/20--30 fs) one associated with molecular rotations in the first solvation shell about the electron, and (ii) a slower stage (/similar to/200 fs), which is of the order of the longitudinal dielectric relaxation time. The fast relaxation stage exhibits an isotope effect. The spectroscopical consequences of the relaxation dynamics are discussed

Pressure effect on magnetic and insulator-metal transition of La.sub.0.67./sub.Pb.sub.0.33./sub.Mn.sub.0.9./sub.Co.sub.0.1./sub.O.sub.2.97./sub. ceramic

Czech Academy of Sciences Publication Activity Database

Mihalik, M.; Zentková, M.; Antoňák, M.; Arnold, Zdeněk; Kamarád, Jiří; Skorokhod, Yuriy; Gritzner, G.; Kiss, L. F.

2012-01-01

Roč. 32, č. 1 (2012), s. 145-149 ISSN 0895-7959. [Conference of the European High Pressure Research Group (EHPRG) /49./. Budapest, 28.08.2011-02.09.2011] Grant - others:VEGA(SK) 2/0057/27 Institutional research plan: CEZ:AV0Z10100521 Keywords : magnetic transition: insulator-metal transition * hydrostatic pressure * manganite Subject RIV: BM - Solid Matter Physics ; Magnetism Impact factor: 0.901, year: 2012 www.tandfonline.com

Cd{sub 0.9375}Mn{sub 0.0625}S diluted magnetic semiconductor: A DFT study

Energy Technology Data Exchange (ETDEWEB)

Rani, Anita [Guru Nanak College for Girls, Sri Muktsar Sahib, Punjab (India); Kaur, Kulwinder; Kumar, Ranjan, E-mail: ranianita64@gmail.com [Department of Physics, Punjab University, Chandigarh-160014 (India)

2015-08-28

We studied the spin polarized electronic band structures and magnetic properties of the diluted magnetic semiconductor Cd{sub 1-x}Mn{sub x}S in Zinc Blende phase (B3) with 0.0625 Mn by using ab initio method. The calculations were performed by using Density Functional Theory as implemented in the Spanish Initiative for Electronic Simulations with Thousands of Atoms code using local density approximation (LDA). Calculated electronic band structures and magnetic properties of Cd{sub 1-x}Mn{sub x}S are discussed in terms of contribution of Mn 3d{sup 5} 4s{sup 2}, Cd 4d{sup 10} 5s{sup 2}, S 3s{sup 2} 3p{sup 4} orbitals. The total magnetic moment is found to be 5.00 µb for Cd{sub 1−x}Mn{sub x}S at x=0.0625. This value indicate that Mn atom adds no hole carrier to the perfect CdS crystal. We found that Mn doped systems are ferromagnetic. Calculated results are in good agreement with previous studies.

DFT and two-dimensional correlation analysis methods for evaluating the Pu{sup 3+}–Pu{sup 4+} electronic transition of plutonium-doped zircon

Energy Technology Data Exchange (ETDEWEB)

Bian, Liang, E-mail: bianliang@ms.xjb.ac.cn [Key Laboratory of Functional Materials and Devices for Special Environments, Chinese Academy of Sciences, Urumqi 830011, Xinjiang (China); Laboratory for Extreme Conditions Matter Properties, South West University of Science and Technology, Mianyang 621010, Sichuan (China); Dong, Fa-qin; Song, Mian-xin [Laboratory for Extreme Conditions Matter Properties, South West University of Science and Technology, Mianyang 621010, Sichuan (China); Dong, Hai-liang [Department of Geology and Environmental Earth Science, Miami University, Oxford, OH 45056 (United States); Li, Wei-Min [Key Laboratory of Functional Materials and Devices for Special Environments, Chinese Academy of Sciences, Urumqi 830011, Xinjiang (China); Duan, Tao; Xu, Jin-bao [Laboratory for Extreme Conditions Matter Properties, South West University of Science and Technology, Mianyang 621010, Sichuan (China); Zhang, Xiao-yan [Key Laboratory of Functional Materials and Devices for Special Environments, Chinese Academy of Sciences, Urumqi 830011, Xinjiang (China); Laboratory for Extreme Conditions Matter Properties, South West University of Science and Technology, Mianyang 621010, Sichuan (China)

2015-08-30

Highlights: • Effect of Pu f-shell electron on the electronic property of zircon is calculated via DFT and 2D-CA techniques. • Reasons of Pu f-shell electron influencing on electronic properties are systematically discussed. • Phase transitions are found at two point 2.8 mol% and 7.5 mol%. - Abstract: Understanding how plutonium (Pu) doping affects the crystalline zircon structure is very important for risk management. However, so far, there have been only a very limited number of reports of the quantitative simulation of the effects of the Pu charge and concentration on the phase transition. In this study, we used density functional theory (DFT), virtual crystal approximation (VCA), and two-dimensional correlation analysis (2D-CA) techniques to calculate the origins of the structural and electronic transitions of Zr{sub 1−c}Pu{sub c}SiO{sub 4} over a wide range of Pu doping concentrations (c = 0–10 mol%). The calculations indicated that the low-angular-momentum Pu-f{sub xy}-shell electron excites an inner-shell O-2s{sup 2} orbital to create an oxygen defect (V{sub O-s}) below c = 2.8 mol%. This oxygen defect then captures a low-angular-momentum Zr-5p{sup 6}5s{sup 2} electron to form an sp hybrid orbital, which exhibits a stable phase structure. When c > 2.8 mol%, each accumulated V{sub O-p} defect captures a high-angular-momentum Zr-4d{sub z} electron and two Si-p{sub z} electrons to create delocalized Si{sup 4+} → Si{sup 2+} charge disproportionation. Therefore, we suggest that the optimal amount of Pu cannot exceed 7.5 mol% because of the formation of a mixture of ZrO{sub 8} polyhedral and SiO{sub 4} tetrahedral phases with the orientation (10-1). This study offers new perspective on the development of highly stable zircon-based solid solution materials.

Observation of B-s(0) -> (D)over-bar(0)K(S)(0) and Evidence for B-s(0) -> (D)over-bar*K-0(S)0 Decays

NARCIS (Netherlands)

Aaij, R.; Abellán Beteta, C.; Adeva, B.; Adinolfi, M.; Affolder, A.; Ajaltouni, Z.; Akar, S.; Albrecht, J.; Alessio, F.; Alexander, M.; Ali, S.; Alkhazov, G.; Alvarez Cartelle, P.; Alves, A. A.; Amato, S.; Amerio, S.; Amhis, Y.; Everse, LA; Anderlini, L.; Andreassi, G.; Andreotti, M.; Andrews, J.E.; Appleby, R. B.; Aquines Gutierrez, O.; Archilli, F.; d'Argent, P.; Artamonov, A.; Artuso, M.; Aslanides, E.; Carvalho Akiba, K.; Coco, V.; David, P. N.Y.; De Bruyn, K.; Ferro-Luzzi, M.; Heijne, V.; Ketel, T.; Koopman, R. F.; Van Leerdam, J.; Merk, M.; Onderwater, C. J.G.; Raven, G.; Schiller, M.; Serra, N.; Snoek, H.; Storaci, B.; Syropoulos, V.; Van Tilburg, J.; Tolk, S.; Tsopelas, P.; Tuning, N.

2016-01-01

The first observation of the B-s(0) -> (D) over bar K-0(S)0 decay mode and evidence for the B-s(0) -> (D) over bar*K-0(S)0 decay mode are reported. The data sample corresponds to an integrated luminosity of 3.0 fb-1 collected in pp collisions by LHCb at center-of-mass energies of 7 and 8 TeV. The

The numerical evaluation on non-radiative multiphonon transition rate from different electronic bases

International Nuclear Information System (INIS)

Zhu Bangfen.

1985-10-01

A numerical calculation on the non-radiative multiphonon transition probability based on the adiabatic approximation (AA) and the static approximation (SA) has been accomplished in a model of two electronic levels coupled to one phonon mode. The numerical results indicate that the spectra based on different approximations are generally different apart from those vibrational levels which are far below the classical crossing point. For large electron-phonon coupling constant, the calculated transition rates based on AA are more reliable; on the other hand, for small transition coupling the transition rates near or beyond the cross region are quite different for two approximations. In addition to the diagonal non-adiabatic potential, the mixing and splitting of the original static potential sheets are responsible for the deviation of the transition rates based on different approximations. The relationship between the transition matrix element and the vibrational level shift, the Huang-Rhys factor, the separation of the electronic levels and the electron-phonon coupling is analysed and discussed. (author)

Electron-nuclear. gamma. transition spectrum of a nucleus in a multicharged atomic ion

Energy Technology Data Exchange (ETDEWEB)

Ivanov, L N; Letokhov, V S

1987-08-01

The nuclear emission of absorption spectrum of an atom possesses a set of electron satelites which are due to an alternation of the state of the electron shell. It is shown that the mechanism of formation of the satellites might be different for neutral atoms and high-charge ions. In the first case (loose electron shell) a ''shaking'' of the shell resulting from the interaction between the nucleus and ..gamma.. quantum is predominant. In the second case (rigid electron shell) the mechanism involves a direct interaction between the ..gamma.. quantum and electrons. The second mechanism is important in the case of dipole nuclear transitions and dominates at ..gamma.. quantum energies electron transition multiplicity do not pertain to the second mechanism. Consequently, the satellite spectrum is much enriched and transitions between the fine and hyperfine structure components, transitions and transitions which do not involve a change in the electron configuration can be considered. The relative intensities of the satellites are determined by the smallest parameter ..mu../sub p//sup 2lambda/ (lambda is the nuclear transition multipole order, ..mu../sub p/ approx. 12 ..pi.. is the relative proton mass and z the core mass). In the spectrum of the plasma source the electron satellites corresponding to the ..gamma.. quantum emission and absorption lines are not overlapped by the Doppler contour of the ..gamma.. line.

Effect of electron-electron collisions on the phase transition and kinetics of nonequilibrium superconductors

International Nuclear Information System (INIS)

Elesin, V.F.; Kashurnikov, V.A.; Kondrashov, V.E.; Shamraev, B.N.

1983-01-01

An explicit expression is obtained for the distribution function of excess quasiparticles, taking into account electron-electron collisions in nonequilibrium superconductors. It is shown that the character of the phase transition may change at a definite ratio of the electron-electron and electron-phonon interaction constants: the dependence of the order parameter on the power of the source becomes single-valued. In addition, diffusion instability and paramagnetism of the superconductors arise. The multiplication factor of the excess quasiparticles due to electron-electron collisions and to reabsorption of phonons is calculated

Precision spectroscopy of the 2S-4P transition in atomic hydrogen

Science.gov (United States)

Maisenbacher, Lothar; Beyer, Axel; Matveev, Arthur; Grinin, Alexey; Pohl, Randolf; Khabarova, Ksenia; Kolachevsky, Nikolai; Hänsch, Theodor W.; Udem, Thomas

2017-04-01

Precision measurements of atomic hydrogen have long been successfully used to extract fundamental constants and to test bound-state QED. However, both these applications are limited by measurements of hydrogen lines other than the very precisely known 1S-2S transition. Moreover, the proton r.m.s.charge radius rp extracted from electronic hydrogen measurements currently disagrees by 4 σ with the much more precise value extracted from muonic hydrogen spectroscopy. We have measured the 2S-4P transition in atomic hydrogen using a cryogenic beam of hydrogen atoms optically excited to the initial 2S state. The first order Doppler shift of the one-photon 2S-4P transition is suppressed by actively stabilized counter-propagating laser beams and time-of-flight resolved detection. Quantum interference between excitation paths can lead to significant line distortions in our system. We use an experimentally verified, simple line shape model to take these distortions into account. With this, we can extract a new value for rp and the Rydberg constant R∞ with comparable accuracy as the combined previous H world data.

Elucidation of electronic structure by the analysis of hyperfine interactions: The MnH A 7Π-X 7Sigma + (0,0) band

Science.gov (United States)

Varberg, Thomas D.; Field, Robert W.; Merer, Anthony J.

1991-08-01

We present a complete analysis of the hyperfine structure of the MnH A 7Π-X 7Σ+ (0,0) band near 5680 Å, studied with sub-Doppler resolution by intermodulated fluorescence spectroscopy. Magnetic hyperfine interactions involving both the 55Mn (I=5/2) and 1H (I=1/2) nuclear spins are observed as well as 55Mn electric quadrupole effects. The manganese Fermi contact interaction in the X 7Σ+ state is the dominant contributor to the observed hyperfine splittings; the ΔF=0, ΔN=0, ΔJ=±1 matrix elements of this interaction mix the electron spin components of the ground state quite strongly at low N, destroying the ``goodness'' of J as a quantum number and inducing rotationally forbidden, ΔJ=±2 and ±3 transitions. The hyperfine splittings of over 50 rotational transitions covering all 7 spin components of both states were analyzed and fitted by least squares, allowing the accurate determination of 14 different hyperfine parameters. Using single electronic configurations to describe the A 7Π and X 7Σ+ states and Herman-Skillman atomic radial wave functions to represent the molecular orbitals, we calculated a priori values for the 55Mn and 1H hyperfine parameters which agree closely with experiment. We show that the five high-spin coupled Mn 3d electrons do not contribute to the manganese hyperfine structure but are responsible for the observed proton magnetic dipolar couplings. Furthermore, the results suggest that the Mn 3d electrons are not significantly involved in bonding and demonstrate that the molecular hyperfine interactions may be quantitatively understood using simple physical interpretations.

Role of Sn impurity on electronic topological transitions in 122 Fe-based superconductors

Energy Technology Data Exchange (ETDEWEB)

Ghosh, Haranath, E-mail: hng@rrcat.gov.in [Homi Bhabha National Institute, Anushaktinagar, Mumbai 400 094 (India); Indus Synchrotrons Utilization Division, Raja Ramanna Centre for Advanced Technology, Indore 452013 (India); Sen, Smritijit [Homi Bhabha National Institute, Anushaktinagar, Mumbai 400 094 (India); Indus Synchrotrons Utilization Division, Raja Ramanna Centre for Advanced Technology, Indore 452013 (India)

2016-08-25

We show that only a few percentage of Sn doping at the Ba site on BaFe{sub 2}As{sub 2}, can cause electronic topological transition, namely, the Lifshitz transition. A hole like d{sub xy} band of Fe undergoes electron like transition due to 4% Sn doping. Lifshitz transition is found in BaFe{sub 2}As{sub 2} system around all the high symmetry points. Our detailed first principles simulation predicts absence of any Lifshitz transition in other 122 family compounds like SrFe{sub 2}As{sub 2}, CaFe{sub 2}As{sub 2} in agreement with experimental observations. This work bears practical significance due to the facts that a few percentage of Sn impurity is in-built in tin-flux grown single crystals method of synthesizing 122 materials and inter-relationship among the Lifshitz transition, magnetism and superconductivity. - Highlights: • Electronic topological transition due to Sn contamination in BaFe{sub 2}As{sub 2}. • Hole like Fe-d{sub xy} band converts into electron like in 3% Sn contaminated BaFe{sub 2}As{sub 2}. • Electron like Fe-d{sub xz}, d{sub yz} bands moves above Fermi Level at X,Y points. • No Lifshitz transition found in Sn-contaminated Sr-122, Ca-122 systems.

Electric response of Pb0.99[(Zr0.90Sn0.10)0.968Ti0.032]0.98Nb0.02O3 ceramics to the shock-wave-induced ferroelectric-to-antiferroelectric phase transition

International Nuclear Information System (INIS)

Jiang Dongdong; Zhang Na; Feng Yujun; Du Jinmei; Gu Yan

2012-01-01

Highlights: ► Shock wave induces the FE-to-AFE phase transition in PbNb(Zr,Sn,Ti)O 3 . ► Depoling current due to phase transition depends on shock pressure and load resistance. ► Shock pressure promotes the phase transition in short-circuit case. ► Increasing load resistance decreases the released charge. - Abstract: Shock-wave-enforced ferroelectric (FE)-to-antiferroelectric (AFE) phase transition releases a large electrical polarization, having application in pulse power technology. In the present work, the depoling currents under shock wave compression were investigated in Pb 0.99 [(Zr 0.90 Sn 0.10 ) 0.968 Ti 0.032 ] 0.98 Nb 0.02 O 3 (PZST) ceramics with composition close to the FE/AFE phase boundary. Shock wave was generated by gas-gun and propagated in a direction perpendicular to the remanent polarization. It was found that the shock pressure promoted the phase transition under the short-circuit condition. The shock pressure dependence of the released charge was associated with the evolution of FE-to-AFE phase transition. The onset of phase transition was about 0.40 GPa and complete transformation occurred at 1.23 GPa. However, the released charge decreased with increasing load resistance. The reason may be that the electric field suppresses the phase transition in uncompressed zone and/or shock induces conductivity in compressed zone. Results lay the foundation for application of PZST ceramics in shock-activated power supply.

Probing ultrafast dynamics in electronic structure of epitaxial Gd(0 0 0 1) on W(1 1 0)

Energy Technology Data Exchange (ETDEWEB)

Beaulieu, Nathan [Synchrotron SOLEIL, L’Orme des Merisiers, Saint-Aubin BP 48, 91192 Gif-sur-Yvette Cedex (France); Malinowski, Gregory [Laboratoire de Physique des Solides, Université Paris Sud, Orsay (France); Bendounan, Azzedine; Silly, Mathieu G.; Chauvet, Christian [Synchrotron SOLEIL, L’Orme des Merisiers, Saint-Aubin BP 48, 91192 Gif-sur-Yvette Cedex (France); Krizmancic, Damjan [Instituto Officina dei Materiali (IOM)-CNR Laboratorio TASC, in Area Science Park S.S.14, Km 163.5, I-34149 Trieste (Italy); Sirotti, Fausto [Synchrotron SOLEIL, L’Orme des Merisiers, Saint-Aubin BP 48, 91192 Gif-sur-Yvette Cedex (France)

2013-08-15

Highlights: •Study of the magnetism of epitaxial Gd(0 0 0 1)/W(1 1 0). •Study of Gd(0 0 0 1) band structure as a function of the temperature. •Study of the Gd magnetism dynamics probing the M5 edge. -- Abstract: The electronic and magnetic properties of Gd have been studied using time- and angle-resolved photoelectron spectroscopy employing laser pump and synchrotron radiation probe pulses. The static temperature evolution of the valence band and more precisely, the 5d6s exchange splitting is reported. Ultrafast demagnetization is measured using dichroic resonant Auger spectroscopy. Remarkably, a complete demagnetization is observed followed up by a non-monotonic recovery that could be associated to magnetization oscillations.

Electron dynamics in films made of transition metal nanograins embedded in SiO[sub 2]: Infrared reflectivity and nanoplasma infrared resonance

KAUST Repository

Massa, Néstor E.

2009-06-04

We report on near normal infrared reflectivityspectra of ∼550 nm thick films made of cosputtered transition metal nanograins and SiO2 in a wide range of metal fractions. Co0.85(SiO2)0.15,with conductivity well above the percolation threshold has a frequency and temperature behavior according to what it is find in conductingmetal oxides. The electron scattering rate displays a unique relaxation time characteristic of single type of carriers experiencing strong electron-phonon interactions. Using small polaron fits we identify those phonons as glass vibrational modes. Ni0.61(SiO2)0.39, with a metal fraction closer to the percolation threshold, undergoes a metal-nonmetal transition at ∼77 K. Here, as it is suggested by the scattering rate nearly quadratic dependence, we broadly identify two relaxation times (two carrier contributions) associated to a Drude mode and a midinfrared overdamped band, respectively. Disorder induced, the midinfrared contribution drives the phase transition by thermal electron localization. Co0.51(SiO2)0.49 has the reflectivity of an insulator with a distinctive band at ∼1450 cm−1 originating in electron promotion, localization, and defect induced polaron formation. Angle dependent oblique reflectivity of globally insulating Co0.38(SiO2)0.62, Fe0.34(SiO2)0.66, and Ni0.28(SiO2)0.72, reveals a remarkable resonance at that band threshold. We understand this as due to the excitation by normal to the film electric fields of defect localized electrons in the metallic nanoparticles. At higher oblique angles, this localized nanoplasma couples to SiO2 longitudinal optical Berreman phonons resulting in band peak softening reminiscent to the phonon behavior undergoing strong electron-phonon interactions. Singular to a globally insulating phase, we believe that this resonance might be a useful tool for tracking metal-insulator phase transitions in inhomogeneous materials.

Search for Pauli exclusion principle violating atomic transitions and electron decay with a p-type point contact germanium detector

Energy Technology Data Exchange (ETDEWEB)

Abgrall, N.; Bradley, A.W.; Chan, Y.D.; Mertens, S.; Poon, A.W.P. [Nuclear Science Division, Lawrence Berkeley National Laboratory, Berkeley, CA (United States); Arnquist, I.J.; Hoppe, E.W.; Kouzes, R.T.; LaFerriere, B.D.; Orrell, J.L. [Pacific Northwest National Laboratory, Richland, WA (United States); Avignone, F.T. [Oak Ridge National Laboratory, Oak Ridge, TN (United States); University of South Carolina, Department of Physics and Astronomy, Columbia, SC (United States); Barabash, A.S.; Konovalov, S.I.; Yumatov, V. [National Research Center ' ' Kurchatov Institute' ' Institute for Theoretical and Experimental Physics, Moscow (Russian Federation); Bertrand, F.E.; Galindo-Uribarri, A.; Radford, D.C.; Varner, R.L.; White, B.R.; Yu, C.H. [Oak Ridge National Laboratory, Oak Ridge, TN (United States); Brudanin, V.; Shirchenko, M.; Vasilyev, S.; Yakushev, E.; Zhitnikov, I. [Joint Institute for Nuclear Research, Dubna (Russian Federation); Busch, M. [Duke University, Department of Physics, Durham, NC (United States); Triangle Universities Nuclear Laboratory, Durham, NC (United States); Buuck, M.; Cuesta, C.; Detwiler, J.A.; Gruszko, J.; Guinn, I.S.; Leon, J.; Robertson, R.G.H. [University of Washington, Department of Physics, Center for Experimental Nuclear Physics and Astrophysics, Seattle, WA (United States); Caldwell, A.S.; Christofferson, C.D.; Dunagan, C.; Howard, S.; Suriano, A.M. [South Dakota School of Mines and Technology, Rapid City, SD (United States); Chu, P.H.; Elliott, S.R.; Goett, J.; Massarczyk, R.; Rielage, K. [Los Alamos National Laboratory, Los Alamos, NM (United States); Efremenko, Yu. [University of Tennessee, Department of Physics and Astronomy, Knoxville, TN (United States); Ejiri, H. [Osaka University, Research Center for Nuclear Physics, Ibaraki, Osaka (Japan); Finnerty, P.S.; Gilliss, T.; Giovanetti, G.K.; Henning, R.; Howe, M.A.; MacMullin, J.; Meijer, S.J.; O' Shaughnessy, C.; Rager, J.; Shanks, B.; Trimble, J.E.; Vorren, K.; Xu, W. [Triangle Universities Nuclear Laboratory, Durham, NC (United States); University of North Carolina, Department of Physics and Astronomy, Chapel Hill, NC (United States); Green, M.P. [North Carolina State University, Department of Physics, Raleigh, NC (United States); Oak Ridge National Laboratory, Oak Ridge, TN (United States); Triangle Universities Nuclear Laboratory, Durham, NC (United States); Guiseppe, V.E.; Tedeschi, D.; Wiseman, C. [University of South Carolina, Department of Physics and Astronomy, Columbia, SC (United States); Jasinski, B.R. [University of South Dakota, Department of Physics, Vermillion, SD (United States); Keeter, K.J. [Black Hills State University, Department of Physics, Spearfish, SD (United States); Kidd, M.F. [Tennessee Tech University, Cookeville, TN (United States); Martin, R.D. [Queen' s University, Department of Physics, Engineering Physics and Astronomy, Kingston, ON (Canada); Romero-Romero, E. [Oak Ridge National Laboratory, Oak Ridge, TN (United States); University of Tennessee, Department of Physics and Astronomy, Knoxville, TN (United States); Vetter, K. [Nuclear Science Division, Lawrence Berkeley National Laboratory, Berkeley, CA (United States); University of California, Department of Nuclear Engineering, Berkeley, CA (United States); Wilkerson, J.F. [Oak Ridge National Laboratory, Oak Ridge, TN (United States); Triangle Universities Nuclear Laboratory, Durham, NC (United States); University of North Carolina, Department of Physics and Astronomy, Chapel Hill, NC (United States)

2016-11-15

A search for Pauli-exclusion-principle-violating K{sub α} electron transitions was performed using 89.5 kg-d of data collected with a p-type point contact high-purity germanium detector operated at the Kimballton Underground Research Facility. A lower limit on the transition lifetime of 5.8 x 10{sup 30} s at 90% C.L. was set by looking for a peak at 10.6 keV resulting from the X-ray and Auger electrons present following the transition. A similar analysis was done to look for the decay of atomic K-shell electrons into neutrinos, resulting in a lower limit of 6.8 x 10{sup 30} s at 90% C.L. It is estimated that the Majorana Demonstrator, a 44 kg array of p-type point contact detectors that will search for the neutrinoless double-beta decay of {sup 76}Ge, could improve upon these exclusion limits by an order of magnitude after three years of operation. (orig.)

Structural and optical characteristics of nano-sized structure of Zn0.5Cd0.5S thin films prepared by dip-coating method

International Nuclear Information System (INIS)

Rafea, M. Abdel; Farag, A.A.M.; Roushdy, N.

2009-01-01

In this work, a stoichiometry Zn 0.5 Cd 0.5 S nano-structured powder was synthesized. Thin films of different thicknesses of Zn 0.5 Cd 0.5 S were prepared by dip-coating method onto glass substrates. The X-ray diffraction analysis of the prepared powder and films were performed to investigate the crystalline structure. Some structural parameters such as the mean crystallite size and the internal lattice strain were calculated. The composition analysis was made by the energy dispersive X-ray technique, EDX. Scanning electron micrographs, SEM showed that the prepared films are nearly homogeneous and consists of nearly parallel surfaces and the thickness was determined by the cross section imaging. The transmission spectra, T(λ), of the films at normal incidence of light were obtained in the spectral region 190-1100 nm. The optical constants of Zn 0.5 Cd 0.5 S films were determined using the interference maxima and minima of the transmission spectrum. The dispersion of refractive index was discussed in terms of the single-oscillator model and the important oscillating parameters were determined. The dependence of absorption coefficient on the photon energy was determined and the analysis of the result showed that the optical transition in Zn 0.5 Cd 0.5 S is allowed and indirect. The thickness dependence of the obtained optical parameters was also considered.

Limit on the $B^0_s \\bar{B}^0_s$ meson oscillation frequency from $p\\bar{p}$ collision data at $\\sqrt{s} = 1.8$-TeV

Energy Technology Data Exchange (ETDEWEB)

Niu, Hong-quan [Brandeis Univ., Waltham, MA (United States)

2003-01-01

This thesis presents a limit on the B$0\\atop{s}$$\\bar{B}$$0\\atop{s}$ oscillation frequency from p$\\bar{p}$ collision data at √s = 1.8 TeV at CDF. The data sample used is the inclusive electron and muon trigger data of approximately 90 pb^-1 collected during the 1993-95 run.

Electronic properties of GaV 4 S 8

Indian Academy of Sciences (India)

... different in GaV4S8-1 and GaV4S8-2. This statement is strongly supported by the calculated bandwidth per cluster in GaV4S8 (∼0.342 eV in GaV4S8-1 and ∼0.374 eV in GaV4S8-2). A negative magnetoresistance (MR) is also found around 43 K in GaV4S8-2 at 6.0 T magnetic field associated with structural transition.

Photoemission study of S adsorption on GaAs (0 0 1)

International Nuclear Information System (INIS)

Strasser, T; Kipp, L; Skibowski, M; Schattke, W

2005-01-01

Angle-resolved photoemission spectra have been calculated with the one-step model for S/GaAs(0 0 1) and compared with experimental distributions. The data are analysed in terms of the ideal 1 x 1 and, furthermore, of the reconstructed 2 x 6 surface which is assumed to be closest to the experimentally realized structure. Emissions are characterized by electronic structure terms such as energy bands and orbital composition, though partly also by geometric properties. In particular, the determination of the second layer as consisting of Ga atoms has been achieved because of the distinct differences in the theoretical spectra with S-Ga and those with S-As bonds

Calibration of the ALICE transition radiation detector and a study of Z0 and heavy quark production in pp collisions at the LHC

International Nuclear Information System (INIS)

Bailhache, Raphaelle

2009-01-01

The ALICE Experiment is one of the four experiments installed at the Large Hadron Collider (LHC). One of its detector-systems, the Transition Radiation Detector (TRD), is a gas detector designed for electron identification and charged particle tracking. The charged particle ionizes the gas along its path and electrons drift in an uniform field of 700 V/cm over 3 cm before being amplified. We implemented procedures to calibrate the drift velocity of the electrons, the time-offset of the signal, the amplification factor and the width of the Pad Response Function (PDF) characterizing the sharing of the deposited charge over adjacent pads. Physics events (pp and PbPb collisions) will be used. The performances of the algorithms were tested on simulated pp collisions at √(s)=14 TeV and on first real data taken with cosmic-rays in the ALICE setup. The calibration software was installed on the Data Acquisition System at CERN and executed continuously during the cosmic-ray data taking in 2008, providing a first determination of the calibration constants. This thesis presents also a study on the capability of the ALICE central barrel to detect the Z 0 boson through the decay Z 0 →e + e - in pp collisions at 14 TeV. We demonstrated that the Z 0 →e + e - is characterized by a very clean signal in the dielectron reconstructed invariant mass spectrum. At such high transverse momentum (about 45 GeV/c), the electrons from Z 0 are identified with the Transition Radiation Detector. The remaining background from misidentified pions and electrons from heavy-flavored decays are rejected by the requirement of two isolated reconstructed tracks. The main challenge comes from the very small production rate. Therefore we estimated the efficiency of a trigger based on a low p T cut and electron identification with the TRD and showed that about 100 Z 0 →e + e - can be reconstructed per year employing such a trigger. Another physics topics investigated in this thesis is the measurement

Observation of B_{s}^{0}→D[over ¯]^{0}K_{S}^{0} and Evidence for B_{s}^{0}→D[over ¯]^{*}^{0}K_{S}^{0} Decays.

Science.gov (United States)

Aaij, R; Abellán Beteta, C; Adeva, B; Adinolfi, M; Affolder, A; Ajaltouni, Z; Akar, S; Albrecht, J; Alessio, F; Alexander, M; Ali, S; Alkhazov, G; Alvarez Cartelle, P; Alves, A A; Amato, S; Amerio, S; Amhis, Y; An, L; Anderlini, L; Andreassi, G; Andreotti, M; Andrews, J E; Appleby, R B; Aquines Gutierrez, O; Archilli, F; d'Argent, P; Artamonov, A; Artuso, M; Aslanides, E; Auriemma, G; Baalouch, M; Bachmann, S; Back, J J; Badalov, A; Baesso, C; Baldini, W; Barlow, R J; Barschel, C; Barsuk, S; Barter, W; Batozskaya, V; Battista, V; Bay, A; Beaucourt, L; Beddow, J; Bedeschi, F; Bediaga, I; Bel, L J; Bellee, V; Belloli, N; Belyaev, I; Ben-Haim, E; Bencivenni, G; Benson, S; Benton, J; Berezhnoy, A; Bernet, R; Bertolin, A; Bettler, M-O; van Beuzekom, M; Bifani, S; Billoir, P; Bird, T; Birnkraut, A; Bizzeti, A; Blake, T; Blanc, F; Blouw, J; Blusk, S; Bocci, V; Bondar, A; Bondar, N; Bonivento, W; Borghi, S; Borisyak, M; Borsato, M; Bowcock, T J V; Bowen, E; Bozzi, C; Braun, S; Britsch, M; Britton, T; Brodzicka, J; Brook, N H; Buchanan, E; Burr, C; Bursche, A; Buytaert, J; Cadeddu, S; Calabrese, R; Calvi, M; Calvo Gomez, M; Campana, P; Campora Perez, D; Capriotti, L; Carbone, A; Carboni, G; Cardinale, R; Cardini, A; Carniti, P; Carson, L; Carvalho Akiba, K; Casse, G; Cassina, L; Castillo Garcia, L; Cattaneo, M; Cauet, Ch; Cavallero, G; Cenci, R; Charles, M; Charpentier, Ph; Chatzikonstantinidis, G; Chefdeville, M; Chen, S; Cheung, S-F; Chiapolini, N; Chrzaszcz, M; Cid Vidal, X; Ciezarek, G; Clarke, P E L; Clemencic, M; Cliff, H V; Closier, J; Coco, V; Cogan, J; Cogneras, E; Cogoni, V; Cojocariu, L; Collazuol, G; Collins, P; Comerma-Montells, A; Contu, A; Cook, A; Coombes, M; Coquereau, S; Corti, G; Corvo, M; Couturier, B; Cowan, G A; Craik, D C; Crocombe, A; Cruz Torres, M; Cunliffe, S; Currie, R; D'Ambrosio, C; Dall'Occo, E; Dalseno, J; David, P N Y; Davis, A; De Aguiar Francisco, O; De Bruyn, K; De Capua, S; De Cian, M; De Miranda, J M; De Paula, L; De Simone, P; Dean, C-T; Decamp, D; Deckenhoff, M; Del Buono, L; Déléage, N; Demmer, M; Derkach, D; Deschamps, O; Dettori, F; Dey, B; Di Canto, A; Di Ruscio, F; Dijkstra, H; Donleavy, S; Dordei, F; Dorigo, M; Dosil Suárez, A; Dovbnya, A; Dreimanis, K; Dufour, L; Dujany, G; Dungs, K; Durante, P; Dzhelyadin, R; Dziurda, A; Dzyuba, A; Easo, S; Egede, U; Egorychev, V; Eidelman, S; Eisenhardt, S; Eitschberger, U; Ekelhof, R; Eklund, L; El Rifai, I; Elsasser, Ch; Ely, S; Esen, S; Evans, H M; Evans, T; Falabella, A; Färber, C; Farley, N; Farry, S; Fay, R; Ferguson, D; Fernandez Albor, V; Ferrari, F; Ferreira Rodrigues, F; Ferro-Luzzi, M; Filippov, S; Fiore, M; Fiorini, M; Firlej, M; Fitzpatrick, C; Fiutowski, T; Fleuret, F; Fohl, K; Fol, P; Fontana, M; Fontanelli, F; Forshaw, D C; Forty, R; Frank, M; Frei, C; Frosini, M; Fu, J; Furfaro, E; Gallas Torreira, A; Galli, D; Gallorini, S; Gambetta, S; Gandelman, M; Gandini, P; Gao, Y; García Pardiñas, J; Garra Tico, J; Garrido, L; Gascon, D; Gaspar, C; Gauld, R; Gavardi, L; Gazzoni, G; Gerick, D; Gersabeck, E; Gersabeck, M; Gershon, T; Ghez, Ph; Gianì, S; Gibson, V; Girard, O G; Giubega, L; Gligorov, V V; Göbel, C; Golubkov, D; Golutvin, A; Gomes, A; Gotti, C; Grabalosa Gándara, M; Graciani Diaz, R; Granado Cardoso, L A; Graugés, E; Graverini, E; Graziani, G; Grecu, A; Greening, E; Griffith, P; Grillo, L; Grünberg, O; Gui, B; Gushchin, E; Guz, Yu; Gys, T; Hadavizadeh, T; Hadjivasiliou, C; Haefeli, G; Haen, C; Haines, S C; Hall, S; Hamilton, B; Han, X; Hansmann-Menzemer, S; Harnew, N; Harnew, S T; Harrison, J; He, J; Head, T; Heijne, V; Heister, A; Hennessy, K; Henrard, P; Henry, L; Hernando Morata, J A; van Herwijnen, E; Heß, M; Hicheur, A; Hill, D; Hoballah, M; Hombach, C; Hulsbergen, W; Humair, T; Hushchyn, M; Hussain, N; Hutchcroft, D; Hynds, D; Idzik, M; Ilten, P; Jacobsson, R; Jaeger, A; Jalocha, J; Jans, E; Jawahery, A; John, M; Johnson, D; Jones, C R; Joram, C; Jost, B; Jurik, N; Kandybei, S; Kanso, W; Karacson, M; Karbach, T M; Karodia, S; Kecke, M; Kelsey, M; Kenyon, I R; Kenzie, M; Ketel, T; Khairullin, E; Khanji, B; Khurewathanakul, C; Kirn, T; Klaver, S; Klimaszewski, K; Kochebina, O; Kolpin, M; Komarov, I; Koopman, R F; Koppenburg, P; Kozeiha, M; Kravchuk, L; Kreplin, K; Kreps, M; Krokovny, P; Kruse, F; Krzemien, W; Kucewicz, W; Kucharczyk, M; Kudryavtsev, V; Kuonen, A K; Kurek, K; Kvaratskheliya, T; Lacarrere, D; Lafferty, G; Lai, A; Lambert, D; Lanfranchi, G; Langenbruch, C; Langhans, B; Latham, T; Lazzeroni, C; Le Gac, R; van Leerdam, J; Lees, J-P; Lefèvre, R; Leflat, A; Lefrançois, J; Lemos Cid, E; Leroy, O; Lesiak, T; Leverington, B; Li, Y; Likhomanenko, T; Liles, M; Lindner, R; Linn, C; Lionetto, F; Liu, B; Liu, X; Loh, D; Longstaff, I; Lopes, J H; Lucchesi, D; Lucio Martinez, M; Luo, H; Lupato, A; Luppi, E; Lupton, O; Lusardi, N; Lusiani, A; Machefert, F; Maciuc, F; Maev, O; Maguire, K; Malde, S; Malinin, A; Manca, G; Mancinelli, G; Manning, P; Mapelli, A; Maratas, J; Marchand, J F; Marconi, U; Marin Benito, C; Marino, P; Marks, J; Martellotti, G; Martin, M; Martinelli, M; Martinez Santos, D; Martinez Vidal, F; Martins Tostes, D; Massacrier, L M; Massafferri, A; Matev, R; Mathad, A; Mathe, Z; Matteuzzi, C; Mauri, A; Maurin, B; Mazurov, A; McCann, M; McCarthy, J; McNab, A; McNulty, R; Meadows, B; Meier, F; Meissner, M; Melnychuk, D; Merk, M; Michielin, E; Milanes, D A; Minard, M-N; Mitzel, D S; Molina Rodriguez, J; Monroy, I A; Monteil, S; Morandin, M; Morawski, P; Mordà, A; Morello, M J; Moron, J; Morris, A B; Mountain, R; Muheim, F; Müller, D; Müller, J; Müller, K; Müller, V; Mussini, M; Muster, B; Naik, P; Nakada, T; Nandakumar, R; Nandi, A; Nasteva, I; Needham, M; Neri, N; Neubert, S; Neufeld, N; Neuner, M; Nguyen, A D; Nguyen, T D; Nguyen-Mau, C; Niess, V; Niet, R; Nikitin, N; Nikodem, T; Novoselov, A; O'Hanlon, D P; Oblakowska-Mucha, A; Obraztsov, V; Ogilvy, S; Okhrimenko, O; Oldeman, R; Onderwater, C J G; Osorio Rodrigues, B; Otalora Goicochea, J M; Otto, A; Owen, P; Oyanguren, A; Palano, A; Palombo, F; Palutan, M; Panman, J; Papanestis, A; Pappagallo, M; Pappalardo, L L; Pappenheimer, C; Parker, W; Parkes, C; Passaleva, G; Patel, G D; Patel, M; Patrignani, C; Pearce, A; Pellegrino, A; Penso, G; Pepe Altarelli, M; Perazzini, S; Perret, P; Pescatore, L; Petridis, K; Petrolini, A; Petruzzo, M; Picatoste Olloqui, E; Pietrzyk, B; Pikies, M; Pinci, D; Pistone, A; Piucci, A; Playfer, S; Plo Casasus, M; Poikela, T; Polci, F; Poluektov, A; Polyakov, I; Polycarpo, E; Popov, A; Popov, D; Popovici, B; Potterat, C; Price, E; Price, J D; Prisciandaro, J; Pritchard, A; Prouve, C; Pugatch, V; Puig Navarro, A; Punzi, G; Qian, W; Quagliani, R; Rachwal, B; Rademacker, J H; Rama, M; Ramos Pernas, M; Rangel, M S; Raniuk, I; Rauschmayr, N; Raven, G; Redi, F; Reichert, S; Dos Reis, A C; Renaudin, V; Ricciardi, S; Richards, S; Rihl, M; Rinnert, K; Rives Molina, V; Robbe, P; Rodrigues, A B; Rodrigues, E; Rodriguez Lopez, J A; Rodriguez Perez, P; Roiser, S; Romanovsky, V; Romero Vidal, A; Ronayne, J W; Rotondo, M; Ruf, T; Ruiz Valls, P; Saborido Silva, J J; Sagidova, N; Saitta, B; Salustino Guimaraes, V; Sanchez Mayordomo, C; Sanmartin Sedes, B; Santacesaria, R; Santamarina Rios, C; Santimaria, M; Santovetti, E; Sarti, A; Satriano, C; Satta, A; Saunders, D M; Savrina, D; Schael, S; Schiller, M; Schindler, H; Schlupp, M; Schmelling, M; Schmelzer, T; Schmidt, B; Schneider, O; Schopper, A; Schubiger, M; Schune, M-H; Schwemmer, R; Sciascia, B; Sciubba, A; Semennikov, A; Serra, N; Serrano, J; Sestini, L; Seyfert, P; Shapkin, M; Shapoval, I; Shcheglov, Y; Shears, T; Shekhtman, L; Shevchenko, V; Shires, A; Siddi, B G; Silva Coutinho, R; Silva de Oliveira, L; Simi, G; Sirendi, M; Skidmore, N; Skwarnicki, T; Smith, E; Smith, E; Smith, I T; Smith, J; Smith, M; Snoek, H; Sokoloff, M D; Soler, F J P; Soomro, F; Souza, D; Souza De Paula, B; Spaan, B; Spradlin, P; Sridharan, S; Stagni, F; Stahl, M; Stahl, S; Stefkova, S; Steinkamp, O; Stenyakin, O; Stevenson, S; Stoica, S; Stone, S; Storaci, B; Stracka, S; Straticiuc, M; Straumann, U; Sun, L; Sutcliffe, W; Swientek, K; Swientek, S; Syropoulos, V; Szczekowski, M; Szumlak, T; T'Jampens, S; Tayduganov, A; Tekampe, T; Tellarini, G; Teubert, F; Thomas, C; Thomas, E; van Tilburg, J; Tisserand, V; Tobin, M; Todd, J; Tolk, S; Tomassetti, L; Tonelli, D; Topp-Joergensen, S; Torr, N; Tournefier, E; Tourneur, S; Trabelsi, K; Traill, M; Tran, M T; Tresch, M; Trisovic, A; Tsaregorodtsev, A; Tsopelas, P; Tuning, N; Ukleja, A; Ustyuzhanin, A; Uwer, U; Vacca, C; Vagnoni, V; Valenti, G; Vallier, A; Vazquez Gomez, R; Vazquez Regueiro, P; Vázquez Sierra, C; Vecchi, S; van Veghel, M; Velthuis, J J; Veltri, M; Veneziano, G; Vesterinen, M; Viaud, B; Vieira, D; Vieites Diaz, M; Vilasis-Cardona, X; Volkov, V; Vollhardt, A; Voong, D; Vorobyev, A; Vorobyev, V; Voß, C; de Vries, J A; Waldi, R; Wallace, C; Wallace, R; Walsh, J; Wang, J; Ward, D R; Watson, N K; Websdale, D; Weiden, A; Whitehead, M; Wicht, J; Wilkinson, G; Wilkinson, M; Williams, M; Williams, M P; Williams, M; Williams, T; Wilson, F F; Wimberley, J; Wishahi, J; Wislicki, W; Witek, M; Wormser, G; Wotton, S A; Wraight, K; Wright, S; Wyllie, K; Xie, Y; Xu, Z; Yang, Z; Yu, J; Yuan, X; Yushchenko, O; Zangoli, M; Zavertyaev, M; Zhang, L; Zhang, Y; Zhelezov, A; Zhokhov, A; Zhong, L; Zhukov, V; Zucchelli, S

2016-04-22

The first observation of the B_{s}^{0}→D[over ¯]^{0}K_{S}^{0} decay mode and evidence for the B_{s}^{0}→D[over ¯]^{*0}K_{S}^{0} decay mode are reported. The data sample corresponds to an integrated luminosity of 3.0  fb^{-1} collected in pp collisions by LHCb at center-of-mass energies of 7 and 8 TeV. The branching fractions are measured to be B(B_{s}^{0}→D[over ¯]^{0}K[over ¯]^{0})=[4.3±0.5(stat)±0.3(syst)±0.3(frag)±0.6(norm)]×10^{-4},B(B_{s}^{0}→D[over ¯]^{*0}K[over ¯]^{0})=[2.8±1.0(stat)±0.3(syst)±0.2(frag)±0.4(norm)]×10^{-4},where the uncertainties are due to contributions coming from statistical precision, systematic effects, and the precision of two external inputs, the ratio f_{s}/f_{d} and the branching fraction of B^{0}→D[over ¯]^{0}K_{S}^{0}, which is used as a calibration channel.

Electron spin transition causing structure transformations of earth's interiors under high pressure

Science.gov (United States)

Yamanaka, T.; Kyono, A.; Kharlamova, S.; Alp, E.; Bi, W.; Mao, H.

2012-12-01

To elucidate the correlation between structure transitions and spin state is one of the crucial problems for understanding the geophysical properties of earth interiors under high pressure. High-pressure studies of iron bearing spinels attract extensive attention in order to understand strong electronic correlation such as the charge transfer, electron hopping, electron high-low spin transition, Jahn-Teller distortion and charge disproponation in the lower mantle or subduction zone [1]. Experiment Structure transitions of Fe3-xSixO4, Fe3-xTixO4 Fe3-xCrxO4 spinel solid solution have been investigated at high pressure up to 60 GPa by single crystal and powder diffraction studies using synchrotron radiation with diamond anvil cell. X-ray emission experiment (XES) at high pressure proved the spin transition of Fe-Kβ from high spin (HS) to intermediate spin state (IS) or low spin state (LS). Mössbauer experiment and Raman spectra study have been also conducted for deformation analysis of Fe site and confirmation of the configuration change of Fe atoms. Jahn-Teller effect A cubic-to-tetragonal transition under pressure was induced by Jahn-Teller effect of IVFe2+ (3d6) in the tetrahedral site of Fe2TiO4 and FeCr2O4, providing the transformation from 43m (Td) to 42m (D2d). Tetragonal phase is formed by the degeneracy of e orbital of Fe2+ ion. Their c/a ratios are c/adisordered in the M2 site. At pressures above 53 GPa, Fe2TiO4 structure further transforms to Pmma. This structure change results in the order-disorder transition [2]. New structure of Fe2SiO4 The spin transition exerts an influence to Fe2SiO4 spinel structure and triggers two distinct curves of the lattice constant in the spinel phase. The reversible structure transition from cubic to pseudo-rhombohedral phase was observed at about 45 GPa. This transition is induced by the 20% shrinkage of ionic radius of VIFe2+at the low sin state. Laser heating experiment at 1500 K has confirmed the decomposition from the

Hot Electron Photoemission from Plasmonic Nanostructures: The Role of Surface Photoemission and Transition Absorption

DEFF Research Database (Denmark)

Babicheva, Viktoriia; Zhukovsky, Sergei; Ikhsanov, Renat Sh

2015-01-01

We study mechanisms of photoemission of hot electrons from plasmonic nanoparticles. We analyze the contribution of "transition absorption", i.e., loss of energy of electrons passing through the boundary between different materials, to the surface mechanism of photoemission. We calculate photoemis......We study mechanisms of photoemission of hot electrons from plasmonic nanoparticles. We analyze the contribution of "transition absorption", i.e., loss of energy of electrons passing through the boundary between different materials, to the surface mechanism of photoemission. We calculate...... photoemission rate and transition absorption for nanoparticles surrounded by various media with a broad range of permittivities and show that photoemission rate and transition absorption follow the same dependence on the permittivity. Thus, we conclude that transition absorption is responsible...

Measurement of Sub-Picosecond Electron Bunches via Electro-Optic Sampling of Coherent Transition Radiation

Energy Technology Data Exchange (ETDEWEB)

Maxwell, Timothy John [Northern Illinois U.

2012-01-01

Future collider applications as well as present high-gradient laser plasma wakefield accelerators and free-electron lasers operating with picosecond bunch durations place a higher demand on the time resolution of bunch distribution diagnostics. This demand has led to significant advancements in the field of electro-optic sampling over the past ten years. These methods allow the probing of diagnostic light such as coherent transition radiation or the bunch wakefields with sub-picosecond time resolution. We present results on the single-shot electro-optic spectral decoding of coherent transition radiation from bunches generated at the Fermilab A0 photoinjector laboratory. A longitudinal double-pulse modulation of the electron beam is also realized by transverse beam masking followed by a transverse-to-longitudinal phase-space exchange beamline. Live profile tuning is demonstrated by upstream beam focusing in conjunction with downstream monitoring of single-shot electro-optic spectral decoding of the coherent transition radiation.

Combined effect of dopant and electron beam-irradiation on phase transition in lithium potassium sulphate

Science.gov (United States)

Kassem, M. E.; Gaafar, M.; Abdel Gawad, M. M. H.; El-Muraikhi, M.; Ragab, I. M.

2004-02-01

Thermodynamic studies of polycrystalline ruthenium (Ru) doped LiKSO 4 have been made for different concentrations of Ru in the range 0%, 0.1%, 0.2%, 0.5%, 1%, 2%, 3% by weight. The thermal behaviour has been investigated using a differential scanning calorimeter in the vicinity of high temperature phases. From this, the effect of electron beam-irradiation on the thermal properties of these polycrystalline samples has been studied. The results showed a change in the transition temperature Tc, as well as the value of specific heat CPmax at the transition temperature due to the change in Ru content and irradiation energies. The change of enthalpy and entropy of the polycrystalline have been estimated numerically.

Combined effect of dopant and electron beam-irradiation on phase transition in lithium potassium sulphate

International Nuclear Information System (INIS)

Kassem, M.E.; Gaafar, M.; Abdel Gawad, M.M.H.; El-Muraikhi, M.; Ragab, I.M.

2004-01-01

Thermodynamic studies of polycrystalline ruthenium (Ru) doped LiKSO 4 have been made for different concentrations of Ru in the range 0%, 0.1%, 0.2%, 0.5%, 1%, 2%, 3% by weight. The thermal behaviour has been investigated using a differential scanning calorimeter in the vicinity of high temperature phases. From this, the effect of electron beam-irradiation on the thermal properties of these polycrystalline samples has been studied. The results showed a change in the transition temperature T c , as well as the value of specific heat C P max at the transition temperature due to the change in Ru content and irradiation energies. The change of enthalpy and entropy of the polycrystalline have been estimated numerically

An alternative laser driven photodissociation mechanism of pyrrole via πσ*1∕S0 conical intersection.

Science.gov (United States)

Nandipati, K R; Lan, Z; Singh, H; Mahapatra, S

2017-06-07

A first principles quantum dynamics study of N-H photodissociation of pyrrole on the S 0 - 1 πσ * (A21) coupled electronic states is carried out with the aid of an optimally designed UV-laser pulse. A new photodissociation path, as compared to the conventional barrier crossing on the πσ*1 state, opens up upon electronic transitions under the influence of pump-dump laser pulses, which efficiently populate both the dissociation channels. The interplay of electronic transitions due both to vibronic coupling and the laser pulse is observed in the control mechanism and discussed in detail. The proposed control mechanism seems to be robust, and not discussed in the literature so far, and is expected to trigger future experiments on the πσ*1 photochemistry of molecules of chemical and biological importance. The design of the optimal pulses and their application to enhance the overall dissociation probability is carried out within the framework of optimal control theory. The quantum dynamics of the system in the presence of pulse is treated by solving the time-dependent Schrödinger equation in the semi-classical dipole approximation.

Preparation of polycrystalline FeTe{sub 1-x}S{sub x} (x = 0.00-0.30) via solid-state reaction method at ambient pressure

Energy Technology Data Exchange (ETDEWEB)

Lim, Edmund H.H.; Liew, Josephine Y.C.; Awang Kechik, M.M.; Halim, S.A.; Chen, S.K. [Universiti Putra Malaysia (UPM), Department of Physics, Faculty of Science, Serdang, Selangor (Malaysia); Tan, K.B. [Universiti Putra Malaysia (UPM), Department of Chemistry, Faculty of Science, Serdang, Selangor (Malaysia); Qi, X. [National Cheng Kung University, Department of Materials Science and Engineering, Tainan City (China)

2017-06-15

Polycrystalline samples with nominal composition FeTe{sub 1-x}S{sub x} (x = 0.00-0.30) were synthesized via solid state reaction method with intermittent grinding in argon gas flow. X-ray diffraction (XRD) patterns revealed the tetragonal structure (space group P4/nmm) of the samples with the presence of impurities Fe{sub 3}O{sub 4} and FeTe{sub 2}. By substitution with S, the a and c lattice parameters shrink probably due to the smaller ionic radius of S{sup 2-} compared to Te{sup 2-}. Scanning electron microscopy images showed that the samples developed plate-like grains with increasing S substitution. Substitution of Te with S suppresses the structural transition of the parent compound FeTe as shown by both the temperature dependence of resistance and magnetic moment measurements. All of the S-substituted samples showed a rapid drop of resistance at around 9-10 K but zero resistance down to 4 K was not observed. In addition, negative magnetic moment corresponds to diamagnetism was detected in the samples for x = 0.25 and 0.30 suggesting the coexistence of magnetic and superconducting phase in these samples. The magnetization hysteresis loops measured at room temperature showed ferromagnetic behavior for the pure and S substituted samples. However, the magnetization, rentivity and coercivity decreased with S content. (orig.)

The formation of α-phase SnS nanorods by PVP assisted polyol synthesis: Phase stability, micro structure, thermal stability and defects induced energy band transitions

Energy Technology Data Exchange (ETDEWEB)

Baby, Benjamin Hudson; Mohan, D. Bharathi, E-mail: d.bharathimohan@gmail.com

2017-05-01

We report the formation of single phase of SnS nanostructure through PVP assisted polyol synthesis by varying the source concentration ratio (Sn:S) from 1:1M to 1:12M. The effect of PVP concentration and reaction medium towards the preparation of SnS nanostructure is systematically studied through confocal Raman spectrometer, X-ray diffraction, thermogravimetry analysis, scanning electron microscope, transmission electron microscopy, X-ray photoelectron spectroscopy, UV–Vis–NIR absorption and fluorescence spectrophotometers. The surface morphology of SnS nanostructure changes from nanorods to spherical shape with increasing PVP concentration from 0.15M to 0.5M. Raman analysis corroborates that Raman active modes of different phases of Sn-S are highly active when Raman excitation energy is slightly greater than the energy band gap of the material. The presence of intrinsic defects and large number of grain boundaries resulted in an improved thermal stability of 20 °C during the phase transition of α-SnS. Band gap calculation from tauc plot showed the direct band gap of 1.5 eV which is attributed to the single phase of SnS, could directly meet the requirement of an absorber layer in thin film solar cells. Finally, we proposed an energy band diagram for as synthesized single phase SnS nanostructure based on the experimental results obtained from optical studies showing the energy transitions attributed to band edge transition and also due to the presence of intrinsic defects. - Highlights: • PVP stabilizes the orthorhombic (α) phase of SnS. • Optical band gap of P type SnS tuned by PVP for photovoltaic applications. • The formation of Sn rich SnS phase is investigated through XPS analysis. • Intrinsic defects enhance the thermal stability of α-SnS. • The feasibility of energy transition liable to point defects is discussed.

Correlated electron pseudopotentials for 3d-transition metals

International Nuclear Information System (INIS)

Trail, J. R.; Needs, R. J.

2015-01-01

A recently published correlated electron pseudopotentials (CEPPs) method has been adapted for application to the 3d-transition metals, and to include relativistic effects. New CEPPs are reported for the atoms Sc − Fe, constructed from atomic quantum chemical calculations that include an accurate description of correlated electrons. Dissociation energies, molecular geometries, and zero-point vibrational energies of small molecules are compared with all electron results, with all quantities evaluated using coupled cluster singles doubles and triples calculations. The CEPPs give better results in the correlated-electron calculations than Hartree-Fock-based pseudopotentials available in the literature

Electronic structure and magnetism in transition metals doped 8-hydroxy-quinoline aluminum.

Science.gov (United States)

Baik, Jeong Min; Shon, Yoon; Lee, Seung Joo; Jeong, Yoon Hee; Kang, Tae Won; Lee, Jong-Lam

2008-10-15

We report the room-temperature ferromagnetism in transition metals (Co, Ni)-doped 8-hydroxy-quinoline aluminum (Alq3) by thermal coevaporation of high purity metal and Alq3 powders. For 5% Co-doped Alq3, a maximum magnetization of approximately 0.33 microB/Co at 10 K was obtained and ferromagnetic behavior was observed up to 300 K. The Co atoms interact chemically with O atoms and provide electrons to Alq3, forming new states acting as electron trap sites. From this, it is suggested that ferromagnetism may be associated with the strong chemical interaction of Co atoms and Alq3 molecules.

High-Pressure Thermodynamic Properties of f-electron Metals, Transition Metal Oxides, and Half-Metallic Magnets

International Nuclear Information System (INIS)

Richard T. Scalettar; Warren E. Pickett

2005-01-01

This project involves research into the thermodynamic properties of f-electron metals, transition metal oxides, and half-metallic magnets at high pressure. These materials are ones in which the changing importance of electron-electron interactions as the distance between atoms is varied can tune the system through phase transitions from localized to delocalized electrons, from screened to unscreened magnetic moments, and from normal metal to one in which only a single spin specie can conduct. Three main thrusts are being pursued: (1) Mott transitions in transition metal oxides, (2) magnetism in half-metallic compounds, and (3) large volume-collapse transitions in f-band metals

High-Pressure Thermodynamic Properties of f-electron Metals, Transition Metal Oxides, and Half-Metallic Magnets

Energy Technology Data Exchange (ETDEWEB)

Scalettar, Richard T.; Pickett, Warren E.

2004-07-01

This project involves research into the thermodynamic properties of f-electron metals, transition metal oxides, and half-metallic magnets at high pressure. These materials are ones in which the changing importance of electron-electron interactions as the distance between atoms is varied can tune the system through phase transitions from localized to delocalized electrons, from screened to unscreened magnetic moments, and from normal metal to one in which only a single spin specie can conduct. Three main thrusts are being pursued: (1) Mott transitions in transition metal oxides, (2) magnetism in half-metallic compounds, and (3) large volume-collapse transitions in f-band metals.

High-Pressure Thermodynamic Properties of f-electron Metals, Transition Metal Oxides, and Half-Metallic Magnets

Energy Technology Data Exchange (ETDEWEB)

Richard T. Scalettar; Warren E. Pickett

2005-08-02

This project involves research into the thermodynamic properties of f-electron metals, transition metal oxides, and half-metallic magnets at high pressure. These materials are ones in which the changing importance of electron-electron interactions as the distance between atoms is varied can tune the system through phase transitions from localized to delocalized electrons, from screened to unscreened magnetic moments, and from normal metal to one in which only a single spin specie can conduct. Three main thrusts are being pursued: (i) Mott transitions in transition metal oxides, (ii) magnetism in half-metallic compounds, and (iii) large volume-collapse transitions in f-band metals.

Size-dependent single electron transfer and semi-metal-to-insulator transitions in molecular metal oxide electronics

Science.gov (United States)

Balliou, Angelika; Bouroushian, Mirtat; Douvas, Antonios M.; Skoulatakis, George; Kennou, Stella; Glezos, Nikos

2018-07-01

All-inorganic self-arranged molecular transition metal oxide hyperstructures based on polyoxometalate molecules (POMs) are fabricated and tested as electronically tunable components in emerging electronic devices. POM hyperstructures reveal great potential as charging nodes of tunable charging level for molecular memories and as enhancers of interfacial electron/hole injection for photovoltaic stacks. STM, UPS, UV–vis spectroscopy and AFM measurements show that this functionality stems from the films’ ability to structurally tune their HOMO–LUMO levels and electron localization length at room temperature. By adapting POM nanocluster size in solution, self-doping and current modulation of four orders of magnitude is monitored on a single nanocluster on SiO2 at voltages as low as 3 Volt. Structurally driven insulator-to-semi-metal transitions and size-dependent current regulation through single electron tunneling are demonstrated and examined with respect to the stereochemical and electronic structure of the molecular entities. This extends the value of self-assembly as a tool for correlation length and electronic properties tuning and demonstrate POM hyperstructures’ plausibility for on-chip molecular electronics operative at room temperature.

Size-dependent single electron transfer and semi-metal-to-insulator transitions in molecular metal oxide electronics.

Science.gov (United States)

Balliou, Angelika; Bouroushian, Mirtat; Douvas, Antonios M; Skoulatakis, George; Kennou, Stella; Glezos, Nikos

2018-07-06

All-inorganic self-arranged molecular transition metal oxide hyperstructures based on polyoxometalate molecules (POMs) are fabricated and tested as electronically tunable components in emerging electronic devices. POM hyperstructures reveal great potential as charging nodes of tunable charging level for molecular memories and as enhancers of interfacial electron/hole injection for photovoltaic stacks. STM, UPS, UV-vis spectroscopy and AFM measurements show that this functionality stems from the films' ability to structurally tune their HOMO-LUMO levels and electron localization length at room temperature. By adapting POM nanocluster size in solution, self-doping and current modulation of four orders of magnitude is monitored on a single nanocluster on SiO 2 at voltages as low as 3 Volt. Structurally driven insulator-to-semi-metal transitions and size-dependent current regulation through single electron tunneling are demonstrated and examined with respect to the stereochemical and electronic structure of the molecular entities. This extends the value of self-assembly as a tool for correlation length and electronic properties tuning and demonstrate POM hyperstructures' plausibility for on-chip molecular electronics operative at room temperature.

High-resolution absorption spectrum of the 61S0 → 63P1 transition in mercury with a Cw dye laser

International Nuclear Information System (INIS)

Crane, J.K.; Erbert, G.V.; Mostek, S.D.; Kerlin, R.C.; Paisner, J.A.

1985-01-01

Using a stabilized single-frequency commercial dye laser and an external cavity doubling crystal, we have measured the isotope shifts of mercury for the 6 1 S 0 → 6 3 P 1 transition with an accuracy of 4 MHz. We describe the method for generating single-frequency light at 2537 A and compare the results of our measurements of the isotope shifts with previous work. 7 refs., 5 figs., 1 tab

Structural study of (CdS/ZnSe)/BeTe superlattices for λ=1.55 μm intersubband transition

International Nuclear Information System (INIS)

Li, B.S.; Akimoto, R.; Akita, K.; Hasama, H.

2004-01-01

A (CdS/ZnSe)/BeTe superlattice (SL), based on wide band gap II-VI compounds, with a large band offset of 3.1 eV was grown on a GaAs (001) substrate using molecular-beam epitaxy and an intersubband transition (ISB-T) of 0.78 eV (λ=1.58 μm) with a full width at half maximum (FWHM) of 96 meV observed. We studied structural properties using high-resolution x-ray diffraction combined with dynamic simulation and found through the strain state in samples that a ZnSe/BeTe interface having a quaternary interface layer (ZnTe) 0.45 (BeSe) 0.55 is preferentially formed despite the promotion of one molecular layer (ML) ZnTe interface formation. Be-Se bonds thus replace the Zn-Te bond in the transition region. For the CdS/ZnSe interface, an approximately 1 ML Zn 0.75 Cd 0.25 S ternary layer accompanied by ∼1 ML Zn 0.85 Cd 0.15 Se forms at the transition region due to Cd diffusion. X-ray (002) ω/2θ scan curves for (CdS/ZnSe)/BeTe SLs show sharp, intense satellite peaks exceeding ten orders, indicating high structure quality. We obtained excellent agreement between experimental diffraction patterns and the calculated curve via dynamic simulation for (CdS/ZnSe)/BeTe SLs. The good fits allows us to identify structure parameters in (CdS/ZnSe)/BeTe SLs, which are consistent with results of high-resolution transmission electron microscopy measurement. Based on dynamic simulated results, we obtained a structure of (CdS/ZnSe)/Be 1-x Mg x Te (x=1.2%) with an average lattice constant a SL matching the GaAs substrate. An ISB-T located at wavelength λ=1.55 μm with a narrow FWHM of 90 meV was thus realized at room temperature

Coherent transition radiation from a laser wakefield accelerator as an electron bunch diagnostic

International Nuclear Information System (INIS)

Tilborg, J. van; Geddes, C.G.R.; Toth, C.; Esarey, E.; Schroeder, C.B.; Martin, M.C.; Hao, Z.; Leemans, W.P.

2004-01-01

The observation and modeling of coherent transition radiation from femtosecond laser accelerated electron bunches is discussed. The coherent transition radiation, scaling quadratically with bunch charge, is generated as the electrons transit the plasma-vacuum boundary. Due to the limited transverse radius of the plasma boundary, diffraction effects will strongly modify the angular distribution and the total energy radiated is reduced compared to an infinite transverse boundary. The multi-nC electron bunches, concentrated in a length of a few plasma periods (several tens of microns), experience partial charge neutralization while propagating inside the plasma towards the boundary. This reduces the space-charge blowout of the beam, allowing for coherent radiation at relatively high frequencies (several THz). The charge distribution of the electron bunch at the plasma-vacuum boundary can be derived from Fourier analysis of the coherent part of the transition radiation spectrum. A Michelson interferometer was used to measure the coherent spectrum, and electron bunches with duration on the order of 50 fs (rms) were observed

Accurate Cross Sections for Excitation of Resonance Transitions in Atomic Oxygen

Science.gov (United States)

Tayal, S. S.

2004-01-01

Electron collision excitation cross sections for the resonance 2p(sup)4 (sup 3)P-2p(sup 3)3s (sup 3)S(sup 0), 2p(sup 4) (sup 3)P-2p(sup 3)3d (sup 3)D(sup 0), 2p4 (sup 3)P-2p(sup 3)3s (sup 3)D(sup 0), 2p(sup 4) (sup 3)P-2p(sup 3)3s (sup 3)P(sup 0) and 2p(sup 4) (sup 3)P-2s2p(sup 5) (sup 3)P(sup 0) transitions have been calculated by using the R matrix with a pseudostates approach for incident electron energies from near threshold to 100 eV. The excitation of these transition sgives rise to strong atomic oxygen emission features at 1304, 1027, 989, 878, and 792 Angstrom in the spectra of several planetary atmospheres. We included 22 spectroscopic bound and autoionizing states and 30 pseudostates in the close-coupling expansion. The target wave functions are chosen to properly account for the important correlation and relaxation effects. The effect of coupling to the continuum is included through the use of pseudostates. The contribution of the ionization continuum is significant for resonance transitions. Measured absolute direct excitation cross sections of 0 I are reported by experimental groups from the Jet Propulsion Laboratory and Johns Hopkins University. Good agreement is noted for the 2p(sup)4 (sup 3)P-2p(sup 3)3s (sup 3)S(sup 0) transition (lambda 1304 Ang) with measured cross sections from both groups that agree well with each other. There is disagreement between experiments for other transitions. Our results support the measured cross sections from the Johns Hopkins University for the 2p(sup 4) (sup 3)P-2p(sup 3)3d (sup 3)D(sup 0) and 2p4 (sup 3)P-2p(sup 3)3s (sup 3)D(sup 0) transitions, while for the 2p4 (sup 3)P-2p(sup 3)3s (sup 3)D(sup 0) transition the agreement is switched to the measured cross sections from the Jet Propulsion Laboratory.

Further time-resolved electron-beam characterizations with optical transition radiation

Energy Technology Data Exchange (ETDEWEB)

Lumpkin, A.H. [Argonne National Lab., IL (United States). Advanced Photon Source Accelerator Systems Div.; Wilke, M.D. [Los Alamos National Lab., NM (United States)

1992-12-31

Time-resolved characterizations of electron beams using optical transition radiation (OTR) as a prompt conversion mechanism have recently been extended on the Los Alamos Free-electron Laser (FEL) facility 40-MeV linac. Two key timescales for rf-linac driven FELs are the micropulse (10 ps) and the macropulse (5 {mu}s to 1 ms). In the past we have used gated, intensified cameras to select a single or few micropulses (25 to 400 ns gate width) out of the pulse train to evaluate submacropulse effects. Recently, we have obtained some of the first measurements of micropulse bunch length (7 to 10 ps) and submacropulse spatialposition and profile using OTR and a Hamamatsu streak camera. Additionally, micropulse elongation effects and head-to-tail transverse kick effects are reported as a function of charge.

Further time-resolved electron-beam characterizations with optical transition radiation

Energy Technology Data Exchange (ETDEWEB)

Lumpkin, A.H. (Argonne National Lab., IL (United States). Advanced Photon Source Accelerator Systems Div.); Wilke, M.D. (Los Alamos National Lab., NM (United States))

1992-01-01

Time-resolved characterizations of electron beams using optical transition radiation (OTR) as a prompt conversion mechanism have recently been extended on the Los Alamos Free-electron Laser (FEL) facility 40-MeV linac. Two key timescales for rf-linac driven FELs are the micropulse (10 ps) and the macropulse (5 [mu]s to 1 ms). In the past we have used gated, intensified cameras to select a single or few micropulses (25 to 400 ns gate width) out of the pulse train to evaluate submacropulse effects. Recently, we have obtained some of the first measurements of micropulse bunch length (7 to 10 ps) and submacropulse spatialposition and profile using OTR and a Hamamatsu streak camera. Additionally, micropulse elongation effects and head-to-tail transverse kick effects are reported as a function of charge.

Search for b->u Transitions inB- -> D0 K- and B- -> D*0 K-

Energy Technology Data Exchange (ETDEWEB)

Aubert, B.; Barate, R.; Boutigny, D.; Couderc, F.; Karyotakis, Y.; Lees, J.P.; Poireau, V.; Tisserand, V.; Zghiche, A.; /Annecy, LAPP; Grauges, E.; /Barcelona, IFAE; Palano, A.; Pappagallo, M.; Pompili, A.; /Bari U. /INFN, Bari; Chen, J.C.; Qi, N.D.; Rong, G.; Wang, P.; Zhu, Y.S.; /Beijing, Inst. High Energy Phys.; Eigen, G.; Ofte, I.; Stugu, B.

2005-05-27

The authors search for B{sup -} {yields} {tilde D}{sup 0}K{sup -} and B{sup -} {yields} {tilde D}*{sup 0}K{sup -}, with {tilde D}*{sup 0} {yields} {tilde D}{sup 0}{pi}{sup 0} or {tilde D}*{sup 0} {yields} {tilde D}{sup 0}{gamma}, and {tilde D}{sup 0} {yields} K{sup +}{pi}{sup -} (and charge conjugates). These final states can be reached through the b {yields} c transition B{sup -} {yields} D{sup (*)0}K{sup -} followed by the doubly CKM-suppressed D{sup 0} {yields} K{sup +}{pi}{sup -}, or the b {yields} u transition B{sup -} {yields} {bar D}{sup (*)0}K{sup -} followed by the CKM-favored {bar D}{sup 0} {yields} K{sup +}{pi}{sup -}. The interference of these two amplitudes is sensitive to the angle {gamma} of the unitarity triangle. The results are based on 232 million {Upsilon}(4S) {yields} B{bar B} decays collected with the BABAR detector at SLAC. They find no significant evidence for these decays. They set a limit r{sub B} {triple_bond} |A(B{sup -} {yields} {bar D}{sup 0}K{sup -})/A(B{sup -} {yields} D{sup 0}K{sup -})| < 0.23 at 90% C.L. using the most conservative assumptions on the values of the CKM angle {gamma} and the strong phases in the B and D decay amplitudes. In the case of the D* they set a 90% C.L. limit r*{sub B}{sup 2} {triple_bond} |A(B{sup -} {yields} {bar D}*{sup 0}K{sup -})/A(B{sup -} {yields} D*{sup 0} K{sup -})|{sup 2} < (0.16){sup 2} which is independent of assumptions on {gamma} and strong phases.

Hard X-ray PhotoElectron Spectroscopy of transition metal oxides: Bulk compounds and device-ready metal-oxide interfaces

International Nuclear Information System (INIS)

Borgatti, F.; Torelli, P.; Panaccione, G.

2016-01-01

Highlights: • Hard X-ray PhotoElectron Spectroscopy (HAXPES) applied to buried interfaces of systems involving Transition Metal Oxides. • Enhanced contribution of the s states at high kinetic energies both for valence and core level spectra. • Sensitivity to chemical changes promoted by electric field across metal-oxide interfaces in resistive switching devices. - Abstract: Photoelectron spectroscopy is one of the most powerful tool to unravel the electronic structure of strongly correlated materials also thanks to the extremely large dynamic range in energy, coupled to high energy resolution that this form of spectroscopy covers. The kinetic energy range typically used for photoelectron experiments corresponds often to a strong surface sensitivity, and this turns out to be a disadvantage for the study of transition metal oxides, systems where structural and electronic reconstruction, different oxidation state, and electronic correlation may significantly vary at the surface. We report here selected Hard X-ray PhotoElectron Spectroscopy (HAXPES) results from transition metal oxides, and from buried interfaces, where we highlight some of the important features that such bulk sensitive technique brings in the analysis of electronic properties of the solids.

Hard X-ray PhotoElectron Spectroscopy of transition metal oxides: Bulk compounds and device-ready metal-oxide interfaces

Energy Technology Data Exchange (ETDEWEB)

Borgatti, F., E-mail: francesco.borgatti@cnr.it [Istituto per lo Studio dei Materiali Nanostrutturati (ISMN), Consiglio Nazionale delle Ricerche (CNR), via P. Gobetti 101, Bologna I-40129 (Italy); Torelli, P.; Panaccione, G. [Istituto Officina dei Materiali (IOM)-CNR, Laboratorio TASC, Area Science Park, Trieste I-34149 (Italy)

2016-04-15

Highlights: • Hard X-ray PhotoElectron Spectroscopy (HAXPES) applied to buried interfaces of systems involving Transition Metal Oxides. • Enhanced contribution of the s states at high kinetic energies both for valence and core level spectra. • Sensitivity to chemical changes promoted by electric field across metal-oxide interfaces in resistive switching devices. - Abstract: Photoelectron spectroscopy is one of the most powerful tool to unravel the electronic structure of strongly correlated materials also thanks to the extremely large dynamic range in energy, coupled to high energy resolution that this form of spectroscopy covers. The kinetic energy range typically used for photoelectron experiments corresponds often to a strong surface sensitivity, and this turns out to be a disadvantage for the study of transition metal oxides, systems where structural and electronic reconstruction, different oxidation state, and electronic correlation may significantly vary at the surface. We report here selected Hard X-ray PhotoElectron Spectroscopy (HAXPES) results from transition metal oxides, and from buried interfaces, where we highlight some of the important features that such bulk sensitive technique brings in the analysis of electronic properties of the solids.

Electronic computer prediction of properties of binary refractory transition metal compounds on the base of their simplificated electronic structure

International Nuclear Information System (INIS)

Kutolin, S.A.; Kotyukov, V.I.

1979-01-01

An attempt is made to obtain calculation equations of macroscopic physico-chemical properties of transition metal refractory compounds (density, melting temperature, Debye characteristic temperature, microhardness, standard formation enthalpy, thermo-emf) using the method of the regression analysis. Apart from the compound composition the argument of the regression equation is the distribution of electron bands of d-transition metals, created by the energy electron distribution in the simplified zone structure of transition metals and approximated by Chebishev polynoms, by the position of Fermi energy on the map of distribution of electron band energy depending upon the value of quasi-impulse, multiple to the first, second and third Brillouin zone for transition metals. The maximum relative error of the regressions obtained as compared with the literary data is 15-20 rel.%

Synthesis of electronically modified carbon nitride from a processable semiconductor, 3-aminotriazole-1,2,4 oligomer, via a topotactic-like phase transition

OpenAIRE

Savateev, A.; Pronkin, S.; Epping, J.; Willinger, M.; Antonietti, M.; Dontsova, D.

2017-01-01

The thermally induced topotactic transformation of organic polymeric semiconductors is achieved using similarity of the chemical structures of the two C,N,H-containing materials. Namely, the oligomer of 3-aminotriazole-1,2,4 (OATA) is transformed into an electronically modified graphitic carbon nitride (OATA-CN) upon heating at 550 °C. During the transition, the flat band potential of the organic semiconductor is only slightly shifted from -0.11 eV to -0.06 eV, while the optical band gap is s...

Smoothed transitions in higher spin AdS gravity

International Nuclear Information System (INIS)

Banerjee, Shamik; Shenker, Stephen; Castro, Alejandra; Hellerman, Simeon; Hijano, Eliot; Lepage-Jutier, Arnaud; Maloney, Alexander

2013-01-01

We consider CFTs conjectured to be dual to higher spin theories of gravity in AdS 3 and AdS 4 . Two-dimensional CFTs with W N symmetry are considered in the λ = 0 (k → ∞) limit where they are conjectured to be described by continuous orbifolds. The torus partition function is computed, using reasonable assumptions, and equals that of a free-field theory. We find no phase transition at temperatures of order 1; the usual Hawking–Page phase transition is removed by the highly degenerate light states associated with conical defect states in the bulk. Three-dimensional Chern–Simons matter CFTs with vector-like matter are considered on T 3 , where the dynamics is described by an effective theory for the eigenvalues of the holonomies. Likewise, we find no evidence for a Hawking–Page phase transition at a large level k. (paper)

The pseudo-binary mercury chalcogenide alloy HgSe sub 0 sub . sub 7 S sub 0 sub . sub 3 at high pressure: a mechanism for the zinc blende to cinnabar reconstructive phase transition

CERN Document Server

Kozlenko, D P; Ehm, L; Hull, S; Savenko, B N; Shchennikov, V V; Voronin, V I

2003-01-01

The structure of the pseudo-binary mercury chalcogenide alloy HgSe sub 0 sub . sub 7 S sub 0 sub . sub 3 has been studied by x-ray and neutron powder diffraction at pressures up to 8.5 GPa. A phase transition from the cubic zinc blende structure to the hexagonal cinnabar structure was observed at P approx 1 GPa. A phenomenological model of this reconstructive phase transition based on a displacement mechanism is proposed. Analysis of the geometrical relationship between the zinc blende and the cinnabar phases has shown that the possible order parameter for the zinc blende-cinnabar structural transformation is the spontaneous strain e sub 4. This assignment agrees with the previously observed high pressure behaviour of the elastic constants of some mercury chalcogenides.

Nanocrystalline composites of transition metal molybdate (Ni1-xCoxMoO4; x = 0, 0.3, 0.5, 0.7, 1) synthesized by a co-precipitation method as humidity sensors and their photoluminescence properties

Science.gov (United States)

Jeseentharani, V.; Dayalan, A.; Nagaraja, K. S.

2018-04-01

In this study, nanocrystalline transition metal nickel-cobalt molybdate (Ni1-xCoxMoO4, NiCM; x = 0, 0.3, 0.5, 0.7, 1) composites were prepared using a simple co-precipitation method. The composites were characterized by thermogravimetric/differential thermal analysis, Fourier transform-infrared spectroscopy, X-ray diffraction, scanning electron microscopy, and transmission electron microscopy. The NiCM composites were studied to determine their possible use as humidity sensors, and photoluminescence (PL) measurements were obtained. The sensing study was performed in environments with different relative humidity levels (5-98%). The maximum sensitivity of 18624 ± 168 was observed with the Ni0.7Co0.3MoO4 composite where the humidity could be calculated according to the relationship: Sf = R5%/R98%, where R5% and R98% are the dc resistances at 5 and 98% RH, respectively. The photoluminescence measurements acquired at room temperature for the NiCMs included green and red emission peaks when excited at a wavelength (λex) of 520 nm.

Determination of electron bunch shape using transition radiation and phase-energy measurements

International Nuclear Information System (INIS)

Crosson, E.R.; Berryman, K.W.; Richman, B.A.

1995-01-01

We present data comparing microbunch temporal information obtained from electron beam phase-energy measurements with that obtained from transition radiation auto-correlation measurements. The data was taken to resolve some of the ambiguities in previous transition radiation results. By measuring the energy spectrum of the electron beam as a function of its phase relative to the accelerating field, phase-energy information was extracted. This data was analyzed using tomographic techniques to reconstruct the phase-space distribution assuming an electron energy dependence of E(var-phi) = E o + E acc cos(var-phi), where E o is the energy of an electron entering the field, E acc is the peak energy gain, and var-phi is the phase between the crest of the RF wave and an electron. Temporal information about the beam was obtained from the phase space distribution by taking the one dimensional projection along the time axis. We discuss the use of this technique to verify other transition radiation analysis methods

Determination of electron bunch shape using transition radiation and phase-energy measurements

Energy Technology Data Exchange (ETDEWEB)

Crosson, E.R.; Berryman, K.W.; Richman, B.A. [Stanford Univ., CA (United States)] [and others

1995-12-31

We present data comparing microbunch temporal information obtained from electron beam phase-energy measurements with that obtained from transition radiation auto-correlation measurements. The data was taken to resolve some of the ambiguities in previous transition radiation results. By measuring the energy spectrum of the electron beam as a function of its phase relative to the accelerating field, phase-energy information was extracted. This data was analyzed using tomographic techniques to reconstruct the phase-space distribution assuming an electron energy dependence of E({var_phi}) = E{sub o} + E{sub acc}cos({var_phi}), where E{sub o} is the energy of an electron entering the field, E{sub acc} is the peak energy gain, and {var_phi} is the phase between the crest of the RF wave and an electron. Temporal information about the beam was obtained from the phase space distribution by taking the one dimensional projection along the time axis. We discuss the use of this technique to verify other transition radiation analysis methods.

First-principles study of electronic properties of Si doped FeSe{sub 0.9} alloys

Energy Technology Data Exchange (ETDEWEB)

Kumar, Sandeep, E-mail: sandeep@phy.iitb.ac.in; Singh, Prabhakar P. [Department of Physics, Indian Institute of Technology Bombay, Powai, Mumbai 400076 (India)

2016-05-23

We have performed first-principles study of electronic and superconducting properties of FeSe{sub 0.9-x}Si{sub x} (x = 0.0, 0.05) alloys using Korringa-Kohn-Rostoker Atomic Sphere Approximation within the coherent potential approximation (KKR-ASA-CPA). In our calculations, we used the local density approximation (LDA) for the exchange correlation potential. Our calculations show that these alloys are nonmagnetic in nature. We found that the substitution of Si at Se site into FeSe{sub 0.9} made subtle affects in the electronic structure with respect to the parent FeSe. The results have been analyzed in terms of changes in the density of states (DOS), band structures, Fermi surfaces and the superconducting transition temperature of FeSe{sub 0.9} and FeSe{sub 0.85}Si{sub 0.05} alloys.

Combined effect of dopant and electron beam-irradiation on phase transition in lithium potassium sulphate[Lithium potassium sulphate; Phase transition; Impurity effect; Thermal properties

Energy Technology Data Exchange (ETDEWEB)

Kassem, M.E.; Gaafar, M.; Abdel Gawad, M.M.H.; El-Muraikhi, M.; Ragab, I.M

2004-02-01

Thermodynamic studies of polycrystalline ruthenium (Ru) doped LiKSO{sub 4} have been made for different concentrations of Ru in the range 0%, 0.1%, 0.2%, 0.5%, 1%, 2%, 3% by weight. The thermal behaviour has been investigated using a differential scanning calorimeter in the vicinity of high temperature phases. From this, the effect of electron beam-irradiation on the thermal properties of these polycrystalline samples has been studied. The results showed a change in the transition temperature T{sub c}, as well as the value of specific heat C{sub P{sub max}} at the transition temperature due to the change in Ru content and irradiation energies. The change of enthalpy and entropy of the polycrystalline have been estimated numerically.

High-resolution electron microscopy study of electron-irradiation-induced crystalline-to-amorphous transition in α-SiC single crystals

International Nuclear Information System (INIS)

Inui, H.; Mori, H.; Sakata, T.

1992-01-01

An electron-irradiation-induced crystalline-to-amorphous (CA) transition in α-SiC has been studied by high-resolution electron microscopy (HREM). The irradiation-produced damage structure was examined as a function of dose of electrons by taking high-resolution maps extending from the unirradiated crystalline region to the completely amorphized region. In the intermediate region between those two regions, that is in the CA transition region, the damage structure was essentially a mixture of crystalline and amorphous phases. The volume fraction of the amorphous phase was found to increase with increasing dose of electrons and no discrete crystalline-amorphous interface was observed in the CA transition region. These facts indicate the heterogeneous and gradual nature of the CA transition. In the transition region close to the unirradiated crystalline region, a sort of fragmentation of the crystal lattice was observed to occur, crystallites with slightly different orientations with respect to the parent crystal were formed owing to the strain around the dispersed local amorphous regions. In the transition region close to the amorphized region, these crystallites were reduced in size and were embedded in an amorphous matrix. This damage structure is the result of the increased volume fraction of the amorphous phase. In the completely amorphized region, no lattice fringes were recognized in the HREM images. The atomistic process of the CA transition is discussed on the basis of the present results and those from previous studies. (Author)

Enhanced electronic and magnetic properties by functionalization of monolayer GaS via substitutional doping and adsorption

Science.gov (United States)

Rahman, Altaf Ur; Rahman, Gul; Kratzer, Peter

2018-05-01

The structural, electronic, and magnetic properties of two-dimensional (2D) GaS are investigated using density functional theory (DFT). After confirming that the pristine 2D GaS is a non-magnetic, indirect band gap semiconductor, we consider N and F as substitutional dopants or adsorbed atoms. Except for N substituting for Ga (NGa), all considered cases are found to possess a magnetic moment. Fluorine, both in its atomic and molecular form, undergoes a highly exothermic reaction with GaS. Its site preference (FS or FGa) as substitutional dopant depends on Ga-rich or S-rich conditions. Both for FGa and F adsorption at the Ga site, a strong F–Ga bond is formed, resulting in broken bonds within the GaS monolayer. As a result, FGa induces p-type conductivity in GaS, whereas FS induces a dispersive, partly occupied impurity band about 0.5 e below the conduction band edge of GaS. Substitutional doping with N at both the S and the Ga site is exothermic when using N atoms, whereas only the more favourable site under the prevailing conditions can be accessed by the less reactive N2 molecules. While NGa induces a deep level occupied by one electron at 0.5 eV above the valence band, non-magnetic NS impurities in sufficiently high concentrations modify the band structure such that a direct transition between N-induced states becomes possible. This effect can be exploited to render monolayer GaS a direct-band gap semiconductor for optoelectronic applications. Moreover, functionalization by N or F adsorption on GaS leads to in-gap states with characteristic transition energies that can be used to tune light absorption and emission. These results suggest that GaS is a good candidate for design and construction of 2D optoelectronic and spintronics devices.

Electronic and magnetic structure of RENi{sub 2}Mn{sub x}-compounds (RE = rare earth, x = 0, 0.25, 0.5, 0.75, 1, 1.25) with respect to ErNi{sub 2}Mn{sub x}

Energy Technology Data Exchange (ETDEWEB)

Balinski, Kamil; Kuepper, Karsten [Department of Physics, Osnabrueck University (Germany); Chrobak, Artur [Department of Physics, University of Silesia in Katowice (Poland); Kuznetzsova, T.V.; Mushnikov, N.V.; Marchenkov, V.V. [Institute of Metal Physics, 620990 Ekaterinburg (Russian Federation)

2015-07-01

Rare earth (RE) and transition metal (T) compounds are research field since the 1960s. Because of huge magnetocalorical effect and giant magnetostriction the RE-T-compounds are excellent for applications like magnetic cooling or hydrogen storage devices. Besides of that RE-Ni{sub 2}-type of alloys are, due to the relatively simple crystal structure and the fact that Ni{sub 2} does not indicate any %behavior with result in an magnetic moment, excellent candidates for studies of magnetic behavior of RE's and their binding partners. The electronic structure of ErNi{sub 2}Mn{sub x} (x = 0, 0.25, 0.5, 0.75, 1, 1.25) is characterized by XPS and ResPES, the magnetic structure is investigated by SQUID and PPMS techniques, and resistivity measurements are made. Variation in Mn concentration revealed the position of Mn 3d-states at 1.7 eV. The XPS intensity at 1.7 eV can be correlated with the behavior of the Curie temperature and the resistivity. While similar RENi{sub 2}Mn{sub x}-systems, where RE had been replaced by Gd and Tb, highest resistivity, Curie temperature and the highest Mn 3d-valence band state intensity were observed at x = 0.5. ErNi{sub 2}Mn{sub x}-system behave different and show the mentioned maxima at x = 1.25.

High-pressure studies of superconductivity in BiO0.75F0.25BiS2

Indian Academy of Sciences (India)

2017-09-25

Sep 25, 2017 ... The upper critical field Hc2(0) is greater than 3 T, which is higher than earlier report on this material. ... in Tc of LaO0.5F0.5BiS2 is accompanied by a structural phase transition .... and it follows the same model of Arrhenius-type thermally activated .... GST thank UGC and CSIR, respectively, for a fellowship.

Magnetization, magnetotransport and electron magnetic resonance studies of nanoparticles and nanowires of Pr0.5Sr0.5MnO3

International Nuclear Information System (INIS)

Rao, S S; Bhat, S V

2009-01-01

In this paper, we present the preparation and characterization of nanoparticles and nanowires of Pr 0.5 Sr 0.5 MnO 3 (PSMO). The main results of this investigation are as follows: (a) a comparison with the properties of the bulk material shows that the ferromagnetic (FM) transition at 270 K remains unaffected but the anti-ferromagnetic (AFM) transition at T N = 150 K disappears in the nanoparticles, (b) the size induced ground state magnetic phase (below 150 K) is predominantly FM, coexisting with a residual AFM phase, and (c) the temperature dependence of magnetic anisotropy shows complex behaviour, being higher in the nanoparticles at high temperatures and lower at moderately lower temperatures in comparison with the bulk. The results obtained from the extensive magnetization, magnetotransport and electron magnetic resonance studies made on various samples are presented and discussed in detail.

Identifiability analysis of rotational diffusion tensor and electronic transition moments measured in time-resolved fluorescence depolarization experiment

International Nuclear Information System (INIS)

Szubiakowski, Jacek P.

2014-01-01

The subject of this paper is studies of the deterministic identifiability of molecular parameters, such as rotational diffusion tensor components and orientation of electronic transition moments, resulting from the time-resolved fluorescence anisotropy experiment. In the most general case considered, a pair of perpendicularly polarized emissions enables the unique determination of all the rotational diffusion tensor's principal components. The influence of the tensor's symmetry and the associated degeneration of its eigenvalues on the identifiability of the electronic transitions moments is systematically investigated. The analysis reveals that independently of the rotational diffusion tensor's symmetry, the transition moments involved in photoselection and emission processes cannot be uniquely identified without a priori information about their mutual orientation or their orientation with respect to the principal axes of the tensor. Moreover, it is shown that increasing the symmetry of the rotational diffusion tensor deteriorates the degree of the transition moments identifiability. To obtain these results analytically, a novel approach to solve bilinear system of equations for Markov parameters is applied. The effect of the additional information, obtained from fluorescence measurements for different molecular mobilities, to improve the identifiability at various levels of analysis is shown. The effectiveness and reliability of the target analysis method for experimental determination of the molecular parameters is also discussed

Anisotropic two-gap superconductivity and the absence of a Pauli paramagnetic limit in single-crystalline LaO0.5F0.5BiS2

Science.gov (United States)

Chan, Y. C.; Yip, K. Y.; Cheung, Y. W.; Chan, Y. T.; Niu, Q.; Kajitani, J.; Higashinaka, R.; Matsuda, T. D.; Yanase, Y.; Aoki, Y.; Lai, K. T.; Goh, Swee K.

2018-03-01

Ambient-pressure-grown LaO0.5F0.5BiS2 with a superconducting transition temperature Tc˜3 K possesses a highly anisotropic normal state. By a series of electrical resistivity measurements with a magnetic-field direction varying between the crystalline c axis and the a b plane, we present datasets displaying the temperature dependence of the out-of-plane upper critical field Hc2 ⊥(T ) , the in-plane upper critical field Hc2 ∥(T ) , as well as the angular dependence of Hc 2 at fixed temperatures for ambient-pressure-grown LaO0.5F0.5BiS2 single crystals. The anisotropy of the superconductivity, Hc2 ∥/Hc2 ⊥ , reaches ˜16 on approaching 0 K, but it decreases significantly near Tc. A pronounced upward curvature of Hc2 ∥(T ) is observed near Tc, which we analyze using a two-gap model. Moreover, Hc2 ∥(0 ) is found to exceed the Pauli paramagnetic limit, which can be understood by considering the strong spin-orbit coupling associated with Bi as well as the breaking of the local inversion symmetry at the electronically active BiS2 bilayers. Hence, LaO0.5F0.5BiS2 with a centrosymmetric lattice structure is a unique platform to explore the physics associated with local parity violation in the bulk crystal.

Theory of coherent transition radiation generated by ellipsoidal electron bunches

NARCIS (Netherlands)

Root, op 't W.P.E.M.; Smorenburg, P.W.; Oudheusden, van T.; Wiel, van der M.J.; Luiten, O.J.

2007-01-01

We present the theory of coherent transition radiation (CTR) generated by ellipsoidal electron bunches. We calculate analytical expressions for the electric field spectrum, the power spectrum, and the temporal electric field of CTR, generated by cylindrically symmetric ellipsoidal electron bunches

Search for the decay B^0 --> K^0_S K^0_S K^0_L

Energy Technology Data Exchange (ETDEWEB)

Aubert, B.

2006-06-27

The authors present the first search for the decay B{sup 0} {yields} K{sub S}{sup 0} K{sub S}{sup 0} K{sub L}{sup 0} using a data sample of 232 million B{bar B} pairs. They find no statistically significant evidence for the non-resonant component of this decay. Our central value for the branching fraction, assuming the tru Dalitz distribution is uniform and excluding the {phi} resonance, is {Beta}(B{sup 0} {yields} K{sub S}{sup 0} K{sub S}{sup 0} K{sub L}{sup 0}) = (2.4{sub -2.5}{sup +2.7} {+-} 0.6) x 10{sup -6} where the errors are statistical and systematic, respectively. They set a single-side Bayesian upper limit of {Beta}(B{sup 0} {yields} K{sub S}{sup 0} K{sub S}{sup 0} K{sub L}{sup 0}) < 6.4 x 10{sup -6} at 90% confidence level using a uniform prior probability for physical values. Assuming the worst-case true Dalitz distribution, where the signal is entirely in the region of lowest efficiency, the 90% confidence level upper limit is {Beta}(B{sup 0} {yields} K{sub S}{sup 0} K{sub S}{sup 0} K{sub L}{sup 0}) < 14 x 10{sup -6}.

Electron spin resonance study of a La sub 0 sub . sub 7 Ca sub 0 sub . sub 3 MnO sub 3 single crystal

CERN Document Server

Joh, K W; Lee, C E; Hur, N H; Ri, H C

2003-01-01

Comprehensive measurements of electron spin resonance were carried out on a La sub 0 sub . sub 7 Ca sub 0 sub . sub 3 MnO sub 3 single crystal over a wide temperature range covering the ferromagnetic as well as the paramagnetic phases. Our analysis of the asymmetric lineshapes indicates that the phase segregation of good and poor conducting regions persists far above the ferromagnetic-paramagnetic phase transition temperature.

Towards sub-0.5 A electron beams

Energy Technology Data Exchange (ETDEWEB)

Krivanek, O.L.; Nellist, P.D.; Dellby, N.; Murfitt, M.F.; Szilagyi, Z

2003-09-15

In the 4 years since the previous meeting in the SALSA series, aberration correction has progressed from a promising concept to a powerful research tool. We summarize the factors that have enabled 100-120 kV scanning transmission electron microscopes to achieve sub-A resolution, and to increase the current available in an atom-sized probe by a factor of 10 and more. Once C{sub s} is corrected, fifth-order spherical aberration (C{sub 5}) and chromatic aberration (C{sub c}) pose new limits on resolution. We describe a quadrupole/octupole corrector of a new design, which will correct all fifth-order aberrations while introducing less than 0.2 mm of additional C{sub c}. Coupled to an optimized STEM column, the new corrector promises to lead to routine sub-A electron probes at 100 kV, and to sub-0.5 A probes at higher operating voltages.

Electronic and optical properties of vacancy defects in single-layer transition metal dichalcogenides

Science.gov (United States)

Khan, M. A.; Erementchouk, Mikhail; Hendrickson, Joshua; Leuenberger, Michael N.

2017-06-01

A detailed first-principles study has been performed to evaluate the electronic and optical properties of single-layer (SL) transition metal dichalcogenides (TMDCs) (M X 2 ; M = transition metal such as Mo, W, and X = S, Se, Te), in the presence of vacancy defects (VDs). Defects usually play an important role in tailoring electronic, optical, and magnetic properties of semiconductors. We consider three types of VDs in SL TMDCs: (i) X vacancy, (ii) X2 vacancy, and (iii) M vacancy. We show that VDs lead to localized defect states (LDS) in the band structure, which in turn gives rise to sharp transitions in in-plane and out-of-plane optical susceptibilities, χ∥ and χ⊥. The effects of spin-orbit coupling (SOC) are also considered. We find that SOC splitting in LDS is directly related to the atomic number of the transition metal atoms. Apart from electronic and optical properties we also find magnetic signatures (local magnetic moment of ˜μB ) in MoSe2 in the presence of the Mo vacancy, which breaks the time-reversal symmetry and therefore lifts the Kramers degeneracy. We show that a simple qualitative tight-binding model (TBM), involving only the hopping between atoms surrounding the vacancy with an on-site SOC term, is sufficient to capture the essential features of LDS. In addition, the existence of the LDS can be understood from the solution of the two-dimensional Dirac Hamiltonian by employing infinite mass boundary conditions. In order to provide a clear description of the optical absorption spectra, we use group theory to derive the optical selection rules between LDS for both χ∥ and χ⊥.

The Pattern of CP Asymmetries in $b\\to s$ Transitions

CERN Document Server

Buchalla, Gerhard; Nir, Y; Raz, G; Buchalla, Gerhard; Hiller, Gudrun; Nir, Yosef; Raz, Guy

2005-01-01

New CP violating physics in $b\\to s$ transitions will modify the CP asymmetries in B decays into final CP eigenstates ($\\phi K_S$, $\\eta^\\prime K_S$, $\\pi^0 K_S$, $\\omega K_S$, $\\rho^0 K_S$ and $\\eta K_S$) from their Standard Model values. In a model independent analysis, the pattern of deviations can be used to probe which Wilson coefficients get a significant contribution from the new physics. We demonstrate this idea using several well-motivated models of new physics, and apply it to current data.

Electronic topological transition in zinc under pressure: An x-ray absorption spectroscopy study

International Nuclear Information System (INIS)

Aquilanti, G.; Trapananti, A.; Pascarelli, S.; Minicucci, M.; Principi, E.; Liscio, F.; Twarog, A.

2007-01-01

Zinc metal has been studied at high pressure using x-ray absorption spectroscopy. In order to investigate the role of the different degrees of hydrostaticity on the occurrence of structural anomalies following the electronic topological transition, two pressure transmitting media have been used. Results show that the electronic topological transition, if it exists, does not induce an anomaly in the local environment of compressed Zn as a function of hydrostatic pressure and any anomaly must be related to a loss of hydrostaticity of the pressure transmitting medium. The near-edge structures of the spectra, sensitive to variations in the electronic density of states above the Fermi level, do not show any evidence of electronic transition whatever pressure transmitting medium is used

Quantum spin-glass transition in the two-dimensional electron gas

Indian Academy of Sciences (India)

Home; Journals; Pramana – Journal of Physics; Volume 58; Issue 2 ... Spin glasses; quantum phase transition; ferromagnetism; electron gas. ... We argue that a quantum transition involving the destruction of the spin-glass order in an applied in-plane magnetic field offers a natural explanation of some features of recent ...

Theoretical studies of the pressure-induced phase transition and elastic properties of BeS

Energy Technology Data Exchange (ETDEWEB)

Ji, Xu [College of Polymer Science and Engineering, Sichuan University, Chengdu 610065 (China); College of Chemical Engineering, Sichuan University, Chengdu 610065 (China); Yu, Yang, E-mail: yuyang@scu.edu.cn [Department of Logistics Management, Sichuan University, Chengdu 610065 (China); Ji, Junyi [College of Chemical Engineering, Sichuan University, Chengdu 610065 (China); Long, Jianping [College of Materials and Chemistry and Chemical Engineering, Chengdu University of Technology, Chengdu 610059 (China); Chen, Jianjun; Liu, Daijun [College of Chemical Engineering, Sichuan University, Chengdu 610065 (China)

2015-02-25

Highlights: • Transition pressure from B3 to B8 of BeS is 58.86 GPa. • Elastic properties of BeS under pressure are predicted for the first time. • Elastic moduli of BeS increase monotonically with increasing pressure. • Elastic anisotropy of BeS has been investigated. - Abstract: First-principles calculations were performed to investigate the structural, electronic and elastic properties of BeS in both B3 and B8 structures. The structural phase transition from B3 to B8 occurs at 58.86 GPa with a volume decrease of 10.74%. The results of the electronic band structure show that the energy gap is indirect for B3 and B8 phases. The pressure dependence of the direct and indirect band gaps for BeS has been investigated. Especially, the elastic constants of B8 BeS under high pressure have been studied for the first time. The mechanical stability of the two phases has been discussed based on the pressure dependence of the elastic constants. In addition, the pressure dependence of bulk modulus, shear modulus, Young’s modulus, elastic wave velocities and brittle–ductile behavior of BeS are all successfully obtained. Finally, the elastic anisotropy has been investigated by using two different methods.

Facile preparation of novel organic–inorganic PI/Zn0.25Cd0.75S composite for enhanced visible light photocatalytic performance

International Nuclear Information System (INIS)

Yan, Tao; Li, Mengmeng; Wang, Xiaodong; Sun, Meng; Liu, Hongye; Wei, Qin; Xu, Wenguo; Du, Bin

2015-01-01

Graphical abstract: - Highlights: • Novel PI/Zn 0.25 Cd 0.75 S composite showed enhanced activity in dye degradation. • The composites PIZCS-30 exhibited the best activity. • The heterojunction was in situ fabricated between PI and Zn 0.25 Cd 0.75 S. • The PI/Zn 0.25 Cd 0.75 S heterojunction facilitated the separation of electron–hole pairs. - Abstract: Novel organic–inorganic polyimide (PI)–Zn 0.25 Cd 0.75 S composites with high-efficiency visible light performance was prepared by a facile and template free hydrothermal method. The obtained composites were characterized by X-ray diffraction (XRD), Fourier transform infrared spectroscopy (FTIR), X-ray photo-electron spectroscopy (XPS), ultraviolet–visible diffuse reflection spectroscopy (DRS), scanning electron microscopy (SEM), and transmission electron microscopy (TEM). The XRD and SEM results revealed that the PI exhibited a high degree of polymerization. The DRS characterization showed that the light absorption exhibited regular shifts upon the change of PI/Zn 0.25 Cd 0.75 S mass ratio. The TEM results proved the in situ growth of finely distributed Zn 0.25 Cd 0.75 S nanoparticles on the surface of PI sheets. The as-prepared samples exhibited superior photocatalytic activity compared with PI and Zn 0.25 Cd 0.75 S toward the degradation of dyes under visible light irradiation. The electrochemical impedance spectroscopy (EIS) confirmed that the separation efficiency of electron–hole pairs was greatly improved for the formation of heterojunction. The activity enhancement of PI/Zn 0.25 Cd 0.75 S composites could be attributed to the interfacial electronic interaction and high migration efficiency of photo-induced carriers. A possible photodegradation mechanism was proposed for the degradation of dyes over PI/Zn 0.25 Cd 0.75 S composites

Observation of coherently enhanced tunable narrow-band terahertz transition radiation from a relativistic sub-picosecond electron bunch train

International Nuclear Information System (INIS)

Piot, P.; Maxwell, T. J.; Sun, Y.-E; Ruan, J.; Lumpkin, A. H.; Thurman-Keup, R.; Rihaoui, M. M.

2011-01-01

We experimentally demonstrate the production of narrow-band (δf/f≅20% at f≅0.5THz) transition radiation with tunable frequency over [0.37, 0.86] THz. The radiation is produced as a train of sub-picosecond relativistic electron bunches transits at the vacuum-aluminum interface of an aluminum converter screen. The bunch train is generated via a transverse-to-longitudinal phase space exchange technique. We also show a possible application of modulated beams to extend the dynamical range of a popular bunch length diagnostic technique based on the spectral analysis of coherent radiation.

Electronic traffic signs: Reflecting upon its transition

Energy Technology Data Exchange (ETDEWEB)

Arbaiza Martin, A.E.; Alba, A.L.; Hernando Mazon, A.; Blanch Mico, M.T.

2016-07-01

In our days we face a fundamental issue concerning road signs. We may display contents in vertical and horizontal format (static signs, variable message signs, road markings), either on a post, a gantry or a dashboard. And we foresee a coming age where the excellent matrix resolution of painted signs will be truly approached by the resolution of full matrix displays. But we also risk a babel context threatening the universal approach encouraged by international catalogues as the 1968 Convention (ECE/TRANS/196, 2007). And the fundamental risk comes from our decisions regarding how the transition from the contents and formats displayed on static message signs to the ones displayed on electronic signs (in gantries or dashboards) should be. Our work explores this issue specifically, considering the transition from Advance Direction Signs (static message signs, class G, 1 in the 1968 Convention) to what could be termed Advance Location Signs (signs concerning the location of variable events with regards to certain landmarks) developed as an adaptation of the G, 1 class to electronic traffic signs.(Author)

Lattice dynamics and electron/phonon interactions in epitaxial transition-metal nitrides

Science.gov (United States)

Mei, Antonio Rodolph Bighetti

increasing cation mass; optical mode energies remain approximately constant for the TM nitrides, but are significantly lower for the RE nitride due to a lower interatomic force constant. Optical/acoustic peak-intensity ratios are 1.15+/-0.1 for all four nitrides, indicating similar electron/phonon coupling strengths alphatr(h o) for both modes. Elastic constants are determined for single-crystal stoichiometric NaCl-structure VN(001), VN(011), and VN(111) epitaxial layers grown by magnetically-unbalanced reactive magnetron sputter deposition on 001-, 011-, and 111-oriented MgO substrates at 430 °C. The relaxed lattice parameter ao = 0.4134+/-0.0004 nm, obtained from high-resolution reciprocal space maps, and the mass density rho = 6.1 g/cm3, determined from the combination of Rutherford backscattering spectroscopy and film thickness measurements, of the VN layers are both in good agreement with reported values for bulk crystals. Sub-picosecond ultrasonic optical pump/probe techniques are used to generate and detect VN longitudinal sound waves with measured velocities v001 = 9.8+/-0.3, v011 = 9.1+/-0.3, and v111 = 9.1+/-0.3 km/s. The VN c11 elastic constant is determined from the sound wave velocity measurements as 585+/-30 GPa; the c44 elastic constant, 126+/-3 GPa, is obtained from surface acoustic wave measurements. From the combination of c11, c44, vhkl, and rho, the VN c 12 elastic constant is 178+/-33 GPa, the VN elastic anisotropy A = 0.62, the isotropic Poisson ratio nu = 0.29, and the anisotropic Poisson ratios nu001 = 0.23, nu011 = 0.30, and nu 111 = 0.29. The elastic stability criteria requires cubic crystals to resist [001] and [011] shears as well as isotropic compression or, equivalently, for G001 = (c11 -- c12)/2 > 0, G 011 = c44 > 0, and B = (c11 + 2c12)/3 > 0, in which G001 and G011 are directional shear moduli and B is the bulk modulus. Thus, NaCl-structure VN is elastically stable at room temperature. Structural phase transitions in epitaxial stoichiometric

Topological Phase Transitions in Zinc-Blende Semimetals Driven Exclusively by Electronic Temperature

Science.gov (United States)

Trushin, Egor; Görling, Andreas

2018-04-01

We show that electronic phase transitions in zinc-blende semimetals with quadratic band touching (QBT) at the center of the Brillouin zone, like GaBi, InBi, or HgTe, can occur exclusively due to a change of the electronic temperature without the need to involve structural transformations or electron-phonon coupling. The commonly used Kohn-Sham density-functional methods based on local and semilocal density functionals employing the local density approximation (LDA) or generalized gradient approximations (GGAs), however, are not capable of describing such phenomena because they lack an intrinsic temperature dependence and account for temperature only via the occupation of bands, which essentially leads only to a shift of the Fermi level without changing the shape or topology of bands. Kohn-Sham methods using the exact temperature-dependent exchange potential, not to be confused with the Hartree-Fock exchange potential, on the other hand, describe such phase transitions. A simple modeling of correlation effects can be achieved by screening of the exchange. In the considered zinc-blende compounds the QBT is unstable at low temperatures and a transition to electronic states without QBT takes place. In the case of HgTe and GaBi Weyl points of type I and type II, respectively, emerge during the transitions. This demonstrates that Kohn-Sham methods can describe such topological phase transitions provided they are based on functionals more accurate than those within the LDA or GGA. Moreover, the electronic temperature is identified as a handle to tune topological materials.

Comparative analysis of the vibrational structure of the absorption spectra of acrolein in the excited ( S 1) electronic state

Science.gov (United States)

Koroleva, L. A.; Tyulin, V. I.; Matveev, V. K.; Pentin, Yu. A.

2012-04-01

The assignments of absorption bands of the vibrational structure of the UV spectrum are compared with the assignments of bands obtained by the CRDS method in a supersonic jet from the time of laser radiation damping for the trans isomer of acrolein in the excited ( S 1) electronic state. The ν00 trans = 25861 cm-1 values and fundamental frequencies, including torsional vibration frequency, obtained by the two methods were found to coincide in the excited electronic state ( S 1) for this isomer. The assignments of several absorption bands of the vibrational structure of the spectrum obtained by the CRDS method were changed. Changes in the assignment of (0-v') transition bands of the torsional vibration of the trans isomer in the Deslandres table from the ν00 trans trans origin allowed the table to be extended to high quantum numbers v'. The torsional vibration frequencies up to v' = 5 were found to be close to the frequencies found by analyzing the vibrational structure of the UV spectrum and calculated quantum-mechanically. The coincidence of the barrier to internal rotation (the cis-trans transition) in the one-dimensional model with that calculated quantum-mechanically using the two-dimensional model corresponds to a planar structure of the acrolein molecule in the excited ( S 1) electronic state.

Transition of radial electric field by electron cyclotron heating in stellarator plasmas

International Nuclear Information System (INIS)

Idei, H.; Ida, K.; Sanuki, H.

1993-06-01

The transition of a radial electric field from a negative to a positive value is observed in Compact Helical System when the electron loss is sufficiently enhanced by the superposition of the off-axis second harmonic electron cyclotron heating on the neutral beam heated plasmas. The observed threshold for the enhanced particle flux required to cause the transition is compared with a theoretical prediction. (author)

A resonant ultrasound spectroscopy study of the phase transitions in Na0.75CoO2

Science.gov (United States)

Keppens, Veerle; Sergienko, Ivan; Jin, Rongying

2005-03-01

The layered transition metal oxides NaxCoO2 have attracted much interest in the past few years. Crystals with the x˜0.75 composition undergo an order-disorder transition near 340 K, a spin-density-wave transition near 22 K and other subtle transitions at intermediate temperatures. These phase transitions, likely related to a rearrangement of the Na atoms among the available sites, have been mapped out using resonant ultrasound spectroscopy. The results are modeled within the Landau theory for second order phase transitions. [Oak Ridge National Laboratory is managed by UT-Battelle, LLC, for the U.S. Dept. of Energy under contract DE-AC05-00OR22725

Electronic transport and magnetoresistivity of La0.4Bi0.1Ca0.5 ...

Indian Academy of Sciences (India)

Administrator

for their intriguing electric and magnetic properties.1 One of the interesting ... ground state is sensitive to the average size 〈rA〉 of A-site cation (La3+ .... (~ 300 nm in diameter) are nearly spherical in shape and uniform in ... Figure 3. Temperature-dependent resistivity of La0.4Bi0.1. Ca0.5–xSrxMnO3 (x = 0.1 and 0.2). transition ...

Phase transitions in Fe{sub 0.5}Co{sub 0.5} (110) thin films

Energy Technology Data Exchange (ETDEWEB)

Ramírez-Dámaso, G., E-mail: gramirezd@ipn.mx [Escuela Superior de Ingeniería y Arquitectura “Unidad Ticomán” del Instituto Politécnico Nacional, Av. Ticomán No. 600, Col. San José Ticomán, Del. G. A. M., C. P. 07330 Ciudad de México (Mexico); Castillo-Alvarado, F.L. [Escuela Superior de Física y Matemáticas del Instituto Politécnico Nacional, Edificio 9, Col. San Pedro Zacatenco, C. P. 07738 Ciudad de México (Mexico); Rojas-Hernández, E. [Escuela Superior de Ingeniería y Arquitectura “Unidad Ticomán” del Instituto Politécnico Nacional, Av. Ticomán No. 600, Col. San José Ticomán, Del. G. A. M., C. P. 07330 Ciudad de México (Mexico)

2016-12-15

In this paper, we present calculations for two second-order phase transitions in (110) Fe{sub 0.5}Co{sub 0.5} thin films with 11, 15, and 19 monoatomic layers. The lattice and magnetic transitions are based on thermodynamic equilibrium considerations of the magnetic alloy. The procedure proposed by Valenta and Sukiennicki was applied to calculate the composition x(i), the lattice order parameter t(i), and the magnetic order parameter σ(i) as a function of temperature T. We confirmed that both phase transitions, lattice and magnetic, are of the second order, in accordance with experimental results in the literature. The obtained behavior of these parameters indicates their inhomogeneity due to the boundary conditions on the surfaces of the thin film.

Investigations on the electronic transport and piezoresistivity properties of Ni{sub 2−X}Mn{sub 1+X}Ga (X = 0 and 0.15) Heusler alloys under hydrostatic pressure

Energy Technology Data Exchange (ETDEWEB)

Devarajan, U.; Kalai Selvan, G.; Sivaprakash, P.; Arumugam, S., E-mail: sarumugam1963@yahoo.com [Centre for High Pressure Research, School of Physics, Bharathidasan University, Tiruchirappalli-620 024 (India); Singh, Sanjay [UGC-DAE Consortium for Scientific Research, Khandwa Road, Indore-452001, Madhya Pradesh (India); Experimentalphysik, Universiat Duisburg-Essen, D-47048 Duisburg (Germany); Esakki Muthu, S. [Centre for High Pressure Research, School of Physics, Bharathidasan University, Tiruchirappalli-620 024 (India); SPSMS, CEA-INAC, 38054 Grenoble (France); Roy Barman, S. [UGC-DAE Consortium for Scientific Research, Khandwa Road, Indore-452001, Madhya Pradesh (India)

2014-12-22

The resisitivity of Ni{sub 2−X}Mn{sub 1+X}Ga (X = 0 and 0.15) magnetic shape memory alloys has been investigated as a function of temperature (4–300 K) and hydrostatic pressure up to 30 kilobars. The resistivity is suppressed (X = 0) and enhanced (X = 0.15) with increasing pressure. A change in piezoresistivity with respect to pressure and temperature is observed. The negative and positive piezoresistivity increases with pressure for both the alloys. The residual resistivity and electron-electron scattering factor as a function of pressure reveal that for Ni{sub 2}MnGa the electron-electron scattering is predominant, while the X = 0.15 specimen is dominated by the electron-magnon scattering. The value of electron-electron scattering factor is positive for both the samples, and it is decreasing (negative trend) for Ni{sub 2}MnGa and increasing (positive trend) for X = 0.15 with pressure. The martensite transition temperature is found to be increased with the application of external pressure for both samples.

Uncorrelated electron-hole transition energy in GaN|InGaN|GaN spherical QDQW nanoparticles

International Nuclear Information System (INIS)

Haddou El Ghazi; Anouar Jorio and Izeddine Zorkani

2013-01-01

The electron (hole) energy and uncorrelated 1S e - 1S h electron-hole transition in Core(GaN)|well(In x Ga 1-x N)|shell(GaN) spherical QDQW nanoparticles is investigated as a function of the inner and the outer radii. The calculations are performed within the framework of the effective-mass approximation and the finite parabolic potential confinement barrier in which two confined parameters are taking account. The Indium composition effect is also investigated. A critical value of the outer and the inner ratio is obtained which constitutes the turning point of two indium composition behaviors. (author)

Calibration of the ALICE transition radiation detector and a study of Z{sup 0} and heavy quark production in pp colissions at the LHC

Energy Technology Data Exchange (ETDEWEB)

Bailhache, Raphaelle

2009-01-28

The ALICE Experiment is one of the four experiments installed at the Large Hadron Collider (LHC). One of its detector-systems, the Transition Radiation Detector (TRD), is a gas detector designed for electron identification and charged particle tracking. The charged particle ionizes the gas along its path and electrons drift in an uniform field of 700 V/cm over 3 cm before being amplified. We implemented procedures to calibrate the drift velocity of the electrons, the time-offset of the signal, the amplification factor and the width of the Pad Response Function (PDF) characterizing the sharing of the deposited charge over adjacent pads. Physics events (pp and PbPb collisions) will be used. The performances of the algorithms were tested on simulated pp collisions at {radical}(s)=14 TeV and on first real data taken with cosmic-rays in the ALICE setup. The calibration software was installed on the Data Acquisition System at CERN and executed continuously during the cosmic-ray data taking in 2008, providing a first determination of the calibration constants. This thesis presents also a study on the capability of the ALICE central barrel to detect the Z{sup 0} boson through the decay Z{sup 0}{yields}e{sup +}e{sup -} in pp collisions at 14 TeV. We demonstrated that the Z{sup 0}{yields}e{sup +}e{sup -} is characterized by a very clean signal in the dielectron reconstructed invariant mass spectrum. At such high transverse momentum (about 45 GeV/c), the electrons from Z{sup 0} are identified with the Transition Radiation Detector. The remaining background from misidentified pions and electrons from heavy-flavored decays are rejected by the requirement of two isolated reconstructed tracks. The main challenge comes from the very small production rate. Therefore we estimated the efficiency of a trigger based on a low p{sub T} cut and electron identification with the TRD and showed that about 100 Z{sup 0}{yields}e{sup +}e{sup -} can be reconstructed per year employing such a

Band Alignment in MoS2/WS2 Transition Metal Dichalcogenide Heterostructures Probed by Scanning Tunneling Microscopy and Spectroscopy.

Science.gov (United States)

Hill, Heather M; Rigosi, Albert F; Rim, Kwang Taeg; Flynn, George W; Heinz, Tony F

2016-08-10

Using scanning tunneling microscopy (STM) and scanning tunneling spectroscopy (STS), we examine the electronic structure of transition metal dichalcogenide heterostructures (TMDCHs) composed of monolayers of MoS2 and WS2. STS data are obtained for heterostructures of varying stacking configuration as well as the individual monolayers. Analysis of the tunneling spectra includes the influence of finite sample temperature, yield information about the quasi-particle bandgaps, and the band alignment of MoS2 and WS2. We report the band gaps of MoS2 (2.16 ± 0.04 eV) and WS2 (2.38 ± 0.06 eV) in the materials as measured on the heterostructure regions and the general type II band alignment for the heterostructure, which shows an interfacial band gap of 1.45 ± 0.06 eV.

Measurement of the Z0 → $s\\bar{s}$ Coupling at the SLD

Energy Technology Data Exchange (ETDEWEB)

Staengle, Hermann

1999-11-24

This dissertation presents a direct measurement of the parity-violating coupling of the Z{sup 0} to strange quarks, A{sub s}, derived from e{sup +}e{sup -} collision data containing approximately 550,000 hadronic decays of polarized Z{sup 0} bosons. Data were recorded with the SLC Large Detector (SLD) at the SLAC Linear Collider (SLC) between 1993 and 1998 with an average electron beam polarization of 73% and 74% during the 1993-5 and 1996-8 run periods, respectively. Making use of several unique features of the SLC and SLD, this measurement relies on a new generation particle identification system, the Cherenkov Ring Imaging Detector, to test the Standard Model prediction of universality in the coupling of the Z{sup 0} to down-type quarks. Polarized Z{sup 0} --> s anti-s events are tagged by the presence in each event hemisphere of a high-momentum K {+-}, K{sub s}{sup 0} or Lambda{sup 0}/ anti-Lambda{sup 0} identified using particle identification and/or a mass tag. The background from heavy flavor events is suppressed with the CCD-based vertex detector. The event thrust axis is signed with the strangeness of the tagged particle to point in the direction of the initial s quark. The coupling A{sub s} is derived from a maximum likelihood fit to the polar angle distributions of the tagged s quark measured with left- and right-handed electron beams. To reduce the model dependence of the measurement, the background from u anti-u and d anti-d events as well as the analyzing power of the method for s anti-s events are constrained from the data. We obtain A{sub s} = 0.86 {+-} 0.08(stat.) {+-} 0.05(syst.). The result is consistent with both the Standard Model prediction and previous bottom quark coupling mA{sub b}, measurements performed by SLD and LEP, and therefore supports the predicted universality of the Z{sup 0} to down-type quark couplings.

Identification of the 1s2s2p 4P5/2-->1s22s 2S1/2 magnetic quadrupole inner-shell satellite line in the Ar16+ K-shell x-ray spectrum

Science.gov (United States)

Beiersdorfer, P.; Bitter, M.; Hey, D.; Reed, K. J.

2002-09-01

We have identified the dipole-forbidden 1s2s2p 4P5/2-->1s22s 2S1/2 transition in lithiumlike Ar15+ in high-resolution K-shell x-ray emission spectra recorded at the Livermore EBIT-II electron-beam ion trap and the Princeton National Spherical Tokamak Experiment. Unlike other Ar15+ satellite lines, which can be excited by dielectronic recombination, the line is exclusively excited by electron-impact excitation. Its predicted radiative rate is comparable to that of the well-known 1s2p 3P1-->1s2 1S0 magnetic quadrupole transition in heliumlike Ar16+. As a result, it can also only be observed in low-density plasma. We present calculations of the electron-impact excitation cross sections of the innershell excited Ar15+ satellite lines, including the magnetic sublevels needed for calculating the linear line polarization. We compare these calculations to the relative magnitudes of the observed 1s2s2p-->1s22s transitions and find good agreement, confirming the identification of the lithiumlike 1s2s2p 4P5/2-->1s22s 2S1/2 magnetic quadrupole line.

Changing electronic density in sites of crystalline lattice under superconducting of phase transition

International Nuclear Information System (INIS)

Turaev, N.Yu.; Turaev, E.Yu.; Khuzhakulov, E.S.; Seregin, P.P.

2006-01-01

Results of electron density change calculations for sites of the one-dimensional Kronig-Penny lattice at the superconducting phase transition have been presented. The transition from normal state to super conducting one is accompanied by the rise of the electron density at the unit cell centre. It is agreement with Moessbauer spectroscopy data. (author)

Emission of circularly polarized recombination radiation from p-doped GaAs and GaAs0.62P0.38 under the impact of polarized electrons

International Nuclear Information System (INIS)

Fromme, B.; Baum, G.; Goeckel, D.; Raith, W.

1989-01-01

Circularly polarized light is emitted in radiative transitions of polarized electrons from the conduction to the valence band in GaAs or GaAs 1-x P x crystals. The degree of light polarization is directly related to the polarization of the conduction-band electrons at the instant of recombination and allows conclusions about the depolarization of electrons in the conduction band. The depolarization is caused by spin-relaxation processes. The efficiency of these processes depends on crystal type, crystal temperature, degree of doping, and kinetic energy of the electrons. Highly p-doped GaAs and GaAs 0.62 P 0.38 crystals (N A >1x10 19 atoms/cm 3 ) were bombarded with polarized electrons (initial polarization 38%), and the spectral distribution and the circular polarization of the emitted recombination radiation were measured. The initial kinetic energy of the electrons in the conduction band was varied between 5 and 1000 eV. The measurements of the spectral distribution show that the electrons are thermalized before recombination occurs, independent of their initial energy. An important thermalization process in this energy range is the excitation of crystal electrons by electron-hole pair creation. The circular polarization of the recombination radiation lies below 1% in the whole energy range. It decreases with increasing electron energy but is still of measurable magnitude at 100 eV in the case of GaAs 0.62 P 0.38 . The circular polarization is smaller for GaAs than for GaAs 0.62 P 0.38 , which we attribute to more efficient spin relaxation in GaAs

The effect of electron and hole doping on the thermoelectric properties of shandite-type Co3Sn2S2

Science.gov (United States)

Mangelis, Panagiotis; Vaqueiro, Paz; Jumas, Jean-Claude; da Silva, Ivan; Smith, Ronald I.; Powell, Anthony V.

2017-07-01

Electron and hole doping in Co3Sn2S2, through chemical substitution of cobalt by the neighbouring elements, nickel and iron, affects both the structure and thermoelectric properties. Electron doping to form Co3-xNixSn2S2 (0≤x≤3) results in an expansion of the kagome layer and materials become increasingly metallic as cobalt is substituted. Conversely, hole doping in Co3-xFexSn2S2 (0≤x≤0.6) leads to a transition from metallic to n-type semiconducting behaviour at x=0.5. Iron substitution induces a small increase in the separation between the kagome layers and improves the thermoelectric performance. Neutron diffraction data reveal that substitution occurs at the Co 9(d) site in a disordered fashion. Mössbauer spectroscopy reveals two iron environments with very different isomer shifts, which may be indicative of a mixed-valence state, while Sn exhibits an oxidation state close to zero in both series. Co2.6Fe0.4Sn2S2 exhibits a maximum figure-of-merit, ZT=0.2 at 523 K while Co2.4Fe0.6Sn2S2 reaches a power factor of 10.3 μW cm-1 K-2 close to room temperature.

Rigid muffin-tin approximation for the electron-phonon interaction in transition metals

International Nuclear Information System (INIS)

Butler, W.H.

1980-01-01

Progress in calculating the electron-phonon parameters of transition metals has been based on either the rigid muffin-tin approximation (RMTA) or the fitted modified tight-binding approximation (FMTBA). The RMTA has been shown to be remarkably accurate for average electron-phonon properties, but there are indications that RMTA matrix elements may be too small at low momentum transfer. An attempt is made to demonstrate these assertions concerning the accuracy of RMTA and the numerous electron-phonon calculations are placed in a broader perspective by a demonstration of how they can be used to explain the trends in the strength of the electron-phonon coupling among the transition metals and the A-15 compounds

Rigid muffin-tin approximation for the electron-phonon interaction in transition metals

Energy Technology Data Exchange (ETDEWEB)

Butler, W.H.

1980-01-01

Progress in calculating the electron-phonon parameters of transition metals has been based on either the rigid muffin-tin approximation (RMTA) or the fitted modified tight-binding approximation (FMTBA). The RMTA has been shown to be remarkably accurate for average electron-phonon properties, but there are indications that RMTA matrix elements may be too small at low momentum transfer. An attempt is made to demonstrate these assertions concerning the accuracy of RMTA and the numerous electron-phonon calculations are placed in a broader perspective by a demonstration of how they can be used to explain the trends in the strength of the electron-phonon coupling among the transition metals and the A-15 compounds. (GHT)

Martensitic phase transitions in Co-0.85 at % Fe

International Nuclear Information System (INIS)

Prem, M.

1997-12-01

Co-0.85at%Fe shows the two martensitic phase transitions hcp-dhcp and dhcp-fcc. The lattice dynamics of Co-0.85at%Fe was investigated by the means of inelastic neutron scattering at a series of temperatures up to 750K in order to understand the two martensitic phase transitions of this system. In all of the measured phonon branches anomalies were neither found near the hcp-dhcp phase transition nor going through the dhcp-fcc transition. Lattice-parameter scans were performed through the whole temperature range. Diffuse neutron scattering revealed a lattice parameter shift between the dhcp and fcc phase of ∼0.4 % measured at the same temperature. This was possible because the system shows a wide temperature hysteresis at the two phase transitions. In the temperature region of coexistence of dhcp and fcc phase diffuse satellites arose near the (111)fcc Bragg peak (which is equivalent to the (00.2)dhcp peak). Their intensity varied in accordance to the volume fraction of the phases but vanished on changing wavelength. The elastic measurements were performed at the Austrian triple axis spectrometer VALSE located at the Laboratoire Leon Brillouin (LLB) in Saclay (F); the inelastic measurements were performed at the spectrometers IN3 and INS of the Institute Laue Langevin (ILL) in Grenoble (F). (author)

Cyclic electron flow is redox-controlled but independent of state transition.

Science.gov (United States)

Takahashi, Hiroko; Clowez, Sophie; Wollman, Francis-André; Vallon, Olivier; Rappaport, Fabrice

2013-01-01

Photosynthesis is the biological process that feeds the biosphere with reduced carbon. The assimilation of CO2 requires the fine tuning of two co-existing functional modes: linear electron flow, which provides NADPH and ATP, and cyclic electron flow, which only sustains ATP synthesis. Although the importance of this fine tuning is appreciated, its mechanism remains equivocal. Here we show that cyclic electron flow as well as formation of supercomplexes, thought to contribute to the enhancement of cyclic electron flow, are promoted in reducing conditions with no correlation with the reorganization of the thylakoid membranes associated with the migration of antenna proteins towards Photosystems I or II, a process known as state transition. We show that cyclic electron flow is tuned by the redox power and this provides a mechanistic model applying to the entire green lineage including the vast majority of the cases in which state transition only involves a moderate fraction of the antenna.

Structure, microstructure and determination of optical constants from transmittance data of co-doped Zn0.90Co0.05M0.05O (M=Al, Cu, Cd, Na) films

International Nuclear Information System (INIS)

2 A Laboratoire des Structures, Propriétés et Interactions Inter Atomiques, Université Abbes Laghrour, Khenchela 40000 (Algeria))" data-affiliation=" (LASPI2 A Laboratoire des Structures, Propriétés et Interactions Inter Atomiques, Université Abbes Laghrour, Khenchela 40000 (Algeria))" >Roguai, S.; 2 A Laboratoire des Structures, Propriétés et Interactions Inter Atomiques, Université Abbes Laghrour, Khenchela 40000 (Algeria))" data-affiliation=" (LASPI2 A Laboratoire des Structures, Propriétés et Interactions Inter Atomiques, Université Abbes Laghrour, Khenchela 40000 (Algeria))" >Djelloul, A.; Nouveau, Corinne; Souier, T.; Dakhel, A.A.; Bououdina, M.

2014-01-01

Highlights: • A series of Zn 0.90 Co 0.05 M 0.05 O (M=Al, Cu, Cd, Na) films has been prepared. • Thin films of these prepared samples have been deposited using USP technique. • Absorption of electronic transition has been used to fit the transmittance data. • Optical and dispersion parameters have been determined. - Abstract: ZnO, Zn 0.95 Co 0.05 O and Zn 0.90 Co 0.05 M 0.05 O (M=Al, Cd, Na, Cu) single phase films have been successfully synthesized by ultrasonic spray pyrolysis technique. Structural analysis by X-ray diffraction show that all the films have hexagonal wurtzite structure with an average crystallite size in the range of 19–25 nm. SEM analysis revealed that Cd and Na preserve the shape of nanopetals observed with ZnO or Co-ZnO films, while the doping with Al or Cu promote the formation of dense films constituted of nanorods. By the application of Levenberg–Marquardt least square method, the experimental transmittance data were fitted perfectly with the transmittance data calculated via a combination of Wemple–DiDomenico model, absorption coefficient of an electronic transition and Tauc–Urbach model. The concentration of absorbing centres N Co and oscillator strength f of d–d transition of Co 2+ ions are calculated from Smakula’s formula

Influence of host matrices on krypton electron binding energies and KLL Auger transition energies

Czech Academy of Sciences Publication Activity Database

Inoyatov, A. K.; Perevoshchikov, L. L.; Kovalík, Alojz; Filosofov, D. V.; Yushkevich, Yu. V.; Ryšavý, Miloš; Lee, B. Q.; Kibédi, T.; Stuchbery, A. E.; Zhdanov, V. S.

2014-01-01

Roč. 197, DEC (2014), s. 64-71 ISSN 0368-2048 R&D Projects: GA ČR(CZ) GAP203/12/1896; GA MŠk LG14004 Institutional support: RVO:61389005 Keywords : Kr-83 * Rb-83 * Sr-83 * electron binding energy * KLL transitions * natural atomic level width * multiconfiguration Dirac-Fock calculations Subject RIV: BG - Nuclear, Atomic and Molecular Physics, Colliders Impact factor: 1.436, year: 2014

Phase transitions during formation of Ag nanoparticles on In{sub 2}S{sub 3} precursor layers

Energy Technology Data Exchange (ETDEWEB)

Liu, Yang, E-mail: yang.liu@helmholtz-berlin.de; Fu, Yanpeng; Dittrich, Thomas; Sáez-Araoz, Rodrigo; Schmid, Martina; Hinrichs, Volker; Lux-Steiner, Martha Ch.; Fischer, Christian-Herbert

2015-09-01

Phase transitions have been investigated for silver deposition onto In{sub 2}S{sub 3} precursor layers by spray chemical vapor deposition from a trimethylphosphine (hexafluoroacetylacetonato) silver (Ag(hfacac)(PMe{sub 3})) solution. The formation of Ag nanoparticles (Ag NPs) on top of the semiconductor layer set on concomitant with the formation of AgIn{sub 5}S{sub 8}. The increase of the diameter of Ag NPs was accompanied by the evolution of orthorhombic AgInS{sub 2}. The formation of Ag{sub 2}S at the interface between Ag NPs and the semiconductor layer was observed. Surface photovoltage spectroscopy indicated charge separation and electronic transitions in the ranges of corresponding band gaps. The phase transition approach is aimed to be applied for the formation of plasmonic nanostructures on top of extremely thin semiconducting layers. - Highlights: • Silver nanoparticles were deposited onto In{sub 2}S{sub 3} precursor layer by spray pyrolysis. • The silver nanoparticle size and density could be controlled by deposition time. • Phase transitions during deposition and material properties were investigated. • The layers still show semiconducting properties after phase transitions. • Plasmonic absorption enhancement has been demonstrated.

Charge-ordering, magnetic and electric-transport properties of Bi0.6-xEuxCa0.4MnO3 (0.0≤x≤0.6)

International Nuclear Information System (INIS)

Yadava, Kamlesh; Varma, G.D.; Singh, M.P.; Razavi, F.S.

2012-01-01

We have studied structure, magnetic and transport properties of polycrystalline Bi 0.6-x Eu x Ca 0.4 MnO 3 (x=0.0, 0.1, 0.2, 0.3, 0.4, 0.5 and 0.6) perovskite manganites. Magnetic measurements show that the charge-ordering temperature (T CO ) decreases with increasing x up to x=0.4 and then slightly increases with further increasing x up to x=0.6. Further, the antiferromagnetic (AFM) ordering temperature (T N ) decreases with increasing x. At T N a transition to metamagnetic glass like state is also seen. Eu doping also leads to enhancement in the magnetic moment and a concomitant decrease in resistivity up to x=0.2 and then an increase in resistivity up to x=0.5. We propose that the local lattice distortion induced by the size mismatch between the A-site cations and 6s 2 character of Bi 3+ lone pair electron are responsible for the observed variation in physical properties. (author)

Production of H, D (2s, 2p) by electron impact (0-2000 eV) on simple hydrogen containing molecules

International Nuclear Information System (INIS)

Moehlmann, G.R.; Shima, K.H.; Heer, F.J. de

1978-01-01

Absolute emission cross sections of Ly-α (H, D (2p → 1s)) radiation have been determined for 0-2000 eV electrons incident on H 2 , HD, D 2 , HCl, H 2 O, NH 3 and CH 4 . By means of the application of electric quenching the excitation cross sections of H, D (2s) could be obtained from the increase of the resulting Ly-α radiation for these molecules. It was found that only for H 2 , HD and D 2 fragments in the H (2s) state are formed. (Auth.)

Electron-impact excitation of Fe II: Effective collision strengths for optically allowed fine-structure transitions

International Nuclear Information System (INIS)

Ramsbottom, C.A.

2009-01-01

In this paper, we present collision strengths and Maxwellian averaged effective collision strengths for the electron-impact excitation of Fe II. We consider specifically the optically allowed lines for transitions from the 3d 6 4s and 3d 7 even parity configuration states to the 3d 6 4p odd parity configuration levels. The parallel suite of Breit-Pauli codes are utilized to compute the collision cross-sections where relativistic effects are included explicitly in both the target and the scattering approximation. A total of 100 LS or 262-jj levels formed from the basis configurations 3d 6 4s, 3d 7 and 3d 6 4p were included in the wavefunction representation of the target, including all doublet, quartet and sextet terms. The Maxwellian averaged effective collision strengths are computed across a wide range of electron temperatures from 100 to 100,000 K, temperatures of importance in astrophysical and plasma applications. A detailed comparison is made with previous works and significant differences were found to occur for some of the transitions considered. We conclude that in order to obtain converged collision strengths and effective collision strengths for these allowed transitions it is necessary to include contributions from partial waves up to L = 50 explicitly in the calculation, and in addition, account for contributions from even higher partial waves through a 'top up' procedure.

Magnetic and charge ordering properties of Bi0.6−xEuxCa0.4MnO3 (0.0≤x≤0.6)

International Nuclear Information System (INIS)

Yadav, Kamlesh; Singh, M.P.; Razavi, F.S.; Varma, G.D.

2012-01-01

We have studied structure, magnetic and transport properties of polycrystalline Bi 0.6−x Eu x Ca 0.4 MnO 3 (x=0.0, 0.1, 0.2, 0.3, 0.4, 0.5 and 0.6) perovskite manganites. Magnetic measurements show that the charge-ordering temperature (T CO ) decreases with increasing x up to x=0.4 and then slightly increases with further increasing x up to x=0.6. Further, the antiferromagnetic (AFM) ordering temperature (T N ) decreases with increasing x. At T N a transition to metamagnetic glass like state is also seen. Eu doping also leads to enhancement in the magnetic moment and a concomitant decrease in resistivity up to x=0.2 and then an increase in resistivity up to x=0.5. We propose that the local lattice distortion induced by the size mismatch between the A-site cations and 6s 2 character of Bi 3+ lone pair electron are responsible for the observed variation in physical properties. - Highlights: ► We have studied structure, magnetic and transport properties of Bi 0.6−x Eu x Ca 0.4 MnO 3 (0.0≤x≤0.6). ► Substitution of Eu at Bi-site induces a strong interplay between the magnetic and charge-ordering properties. ► T CO decreases with increasing x up to x=0.4 and then slightly increases with further increasing x up to x=0.6. ► The antiferromagnetic ordering temperature (T N ) decreases with increasing x. ► The A-site cations size mismatch and 6s 2 character of Bi 3+ lone pair electron explain variation in physical properties.

Universal Quantum Criticality in the Metal-Insulator Transition of Two-Dimensional Interacting Dirac Electrons

Directory of Open Access Journals (Sweden)

Yuichi Otsuka

2016-03-01

Full Text Available The metal-insulator transition has been a subject of intense research since Mott first proposed that the metallic behavior of interacting electrons could turn to an insulating one as electron correlations increase. Here, we consider electrons with massless Dirac-like dispersion in two spatial dimensions, described by the Hubbard models on two geometrically different lattices, and perform numerically exact calculations on unprecedentedly large systems that, combined with a careful finite-size scaling analysis, allow us to explore the quantum critical behavior in the vicinity of the interaction-driven metal-insulator transition. Thereby, we find that the transition is continuous, and we determine the quantum criticality for the corresponding universality class, which is described in the continuous limit by the Gross-Neveu model, a model extensively studied in quantum field theory. Furthermore, we discuss a fluctuation-driven scenario for the metal-insulator transition in the interacting Dirac electrons: The metal-insulator transition is triggered only by the vanishing of the quasiparticle weight, not by the Dirac Fermi velocity, which instead remains finite near the transition. This important feature cannot be captured by a simple mean-field or Gutzwiller-type approximate picture but is rather consistent with the low-energy behavior of the Gross-Neveu model.

Electrochemical synthesis of nanoplatelets-like CuS0.2Se0.8 thin film for photoluminescence applications

Directory of Open Access Journals (Sweden)

Sharma A. K.

2015-06-01

Full Text Available Copper sulfide-selenide (CuS0.2Se0.8 thin films were deposited on FTO coated glass substrate (fluorine doped tin oxide and stainless steel substrates using electrodeposition technique. Deposited thin films were characterized using different characterization techniques viz. X-ray diffraction (XRD, scanning electron microscopy (SEM, UV-Vis spectroscopy, photoluminescence spectroscopy and surface wettability. XRD study showed polycrystalline nature with cubic phase of the films. Scanning electron microscopy showed that the surface area of the substrate was covered by the nanoplatelets structure of a thickness of 140 to 150 nm and optical study showed that the direct band gap was ~1.90 eV. Surface wettability showed hydrophobic nature of the CuS0.2Se0.8 thin films.

Transition to intermediate valence state and x-ray photoemission in Sm/sub 1-x/Gd/sub x/S

International Nuclear Information System (INIS)

Campagna, M.; Chui, S.T.; Wertheim, G.K.; Tosatti, E.

1976-01-01

We report a systematic x-ray photoemission study of the alloys Sm 1 /sub -//subx/Gd/subx/S for 0 2+ → Sm 3+ photoemission line shape using a model which has some similarities with the Jaccarino-Walker model for magnetic alloys. It assumes the existence of only two different kinds of Sm 2+ ions in Sm 1 /sub -//subx/Gd/subx/S for x approximately-less-than 16%. We discuss possible reasons for the fact that Gd does not show the usual clustering effects known to occur in many substitutional rare-earth alloys. Lattice-constant measurements for various substituents further illustrate the importance of electronic effects in the phase transition

Molecular Symmetry Analysis of Low-Energy Torsional and Vibrational States in the S_{0} and S_{1} States of p-XYLENE to Interpret the Rempi Spectrum

Science.gov (United States)

Groner, Peter; Gardner, Adrian M.; Tuttle, William Duncan; Wright, Timothy G.

2017-06-01

The electronic transition S_{1} ← S_{0} of p-xylene (pXyl) has been observed by REMPI spectroscopy. Its analysis required a detailed investigation of the molecular symmetry of pXyl whose methyl groups are almost free internal rotors. The molecular symmetry group of pXyl has 72 operators. This group, called [33]D_{2h}, is isomorphic to G_{36}(EM), the double group for ethane and dimethyl acetylene even though it is NOT a double group for pXyl. Loosely speaking, the group symbol, [33]D_{2h}, indicates that is for a molecule with two threefold rotors on a molecular frame with D_{2h} point group symmetry. The transformation properties of the (i) free internal rotor basis functions for the torsional coordinates, (ii) the asymmetric rotor (Wang) basis functions for the Eulerian angles, (iii) nuclear spin functions, (iv) potential function, and (v) transitions dipole moment functions were determined. The forms of the torsional potential in the S_{0} and S_{1} states and the dependence of the first order torsional splittings on the potential coefficients have been obtained. AM Gardner, WD Tuttle, P. Groner, TG Wright, J. Chem. Phys., submitted Dec 2016 P Groner, JR Durig, J. Chem. Phys., 66 (1977) 1856 PR Bunker, P Jensen, Molecular Symmetry and Spectroscopy (1998, NRC Research Press, Ottawa, 2nd ed.)

Synthesis, structural and optical properties of PVP coated transition metal doped ZnS nanoparticles

Science.gov (United States)

Desai, N. V.; Shaikh, I. A.; Rawal, K. G.; Shah, D. V.

2018-05-01

The room temperature photoluminescence (PL) of transition metal doped ZnS nanoparticles is investigated in the present study. The PVP coated ZnS nanoparticles doped with transition metals are synthesized by facile wet chemical co-precipitation method with the concentration of impurity 1%. The UV-Vis absorbance spectra have a peak at 324nm which shifts slightly to 321nm upon introduction of the impurity. The incorporation of the transition metal as dopant is confirmed by X-ray diffraction (XRD) and energy dispersive spectroscopy (EDS). The particle size and the morphology are characterized by scanning electron microscopy (SEM), XRD and UV-Vis spectroscopy. The average size of synthesized nanoparticles is about 2.6nm. The room temperature photoluminescence (PL) of undoped and doped ZnS nanoparticles show a strong and sharp peak at 782nm and 781.6nm respectively. The intensity of the PL changes with the type of doping having maximum for manganese (Mn).

Production of H,D(2s, 2p) by electron impact (0 - 2000 eV) on simple hydrogen containing molecules, ch. 2, A2

International Nuclear Information System (INIS)

Moehlman, G.R.; Heer, F.J. de

1977-01-01

Absolute emission cross sections of Ly-α (H,D(2p → 1s)) radiation have been determined for 0 - 2000 eV electrons incident on H 2 , HD, HCl, H 2 O, NH 3 and CH 4 . By means of the application of electric quenching, the excitation cross sections of H,D(2s) could be obtained from the increase of the resulting Ly-α radiation for these molecules. Only in the case of electrons on H 2 , D 2 and HD was excitation of H,D(2s) found

H-point exciton transitions in bulk MoS2

International Nuclear Information System (INIS)

Saigal, Nihit; Ghosh, Sandip

2015-01-01

Reflectance and photoreflectance spectrum of bulk MoS 2 around its direct bandgap energy have been measured at 12 K. Apart from spectral features due to the A and B ground state exciton transitions at the K-point of the Brillouin zone, one observes additional features at nearby energies. Through lineshape analysis the character of two prominent additional features are shown to be quite different from that of A and B. By comparing with reported electronic band structure calculations, these two additional features are identified as ground state exciton transitions at the H-point of the Brillouin zone involving two spin-orbit split valance bands. The excitonic energy gap at the H-point is 1.965 eV with a valance bands splitting of 185 meV. While at the K-point, the corresponding values are 1.920 eV and 205 meV, respectively

Synthesis and characterization of La0.6Sr0.4Fe0.8Cu0.2O3−δ oxide as cathode for Intermediate Temperature Solid Oxide Fuel Cells

International Nuclear Information System (INIS)

Vázquez, Santiago; Davyt, Sebastián; Basbus, Juan F.; Soldati, Analía L.; Amaya, Alejandro; Serquis, Adriana; Faccio, Ricardo; Suescun, Leopoldo

2015-01-01

Nanocrystalline La 0.6 Sr 0.4 Fe 0.8 Cu 0.2 O 3−δ (LSFCu) material was synthetized by combustion method using EDTA as fuel/chelating agent and NH 4 NO 3 as combustion promoter. Structural characterization using thermodiffraction data allowed to determine a reversible phase transition at 425 °C from a low temperature R-3c phase to a high temperature Pm-3m phase and to calculate the thermal expansion coefficient (TEC) of both phases. Important characteristics for cathode application as electronic conductivity and chemical compatibility with Ce 0.9 Gd 0.1 O 2−δ (CGO) electrolyte were evaluated. LSFCu presented a p-type conductor behavior with maximum conductivity of 135 S cm −1 at 275 °C and showed a good stability with CGO electrolyte at high temperatures. This work confirmed that as prepared LSFCu has excellent microstructural characteristics and an electrical conductivity between 100 and 60 S cm −1 in the 500–700 °C range which is sufficiently high to work as intermediate temperature Solid Oxide Fuel Cells (IT-SOFCs) cathode. However a change in the thermal expansion coefficient consistent with a small oxygen loss process may affect the electrode-electrolyte interface during fabrication and operation of a SOFC. - Graphical abstract: Nanocrystalline La 0.6 Sr 0.4 Fe 0.8 Cu 0.2 O 3−δ was prepared by gel combustion and characterized by X-ray thermodiffraction and its conductivity was determined. The phase shows a reversible rhombohedral to cubic structural phase transition at 425 °C and a semiconductor to metallic phase transition at 275 °C. - Highlights: • LSFCu was prepared by gel combustion route using EDTA and NH 4 NO 3 . • LSFCu shows a reversible phase transition at 425 °C from R-3c to Pm-3m phase. • The sample has a maximum conductivity value of 135 S cm −1 at 275 °C. • LSFCu shows a good chemical compatibility with CGO at 900 °C

Observation of the hadronic transitions χb1,2(2P)→ωΥ(1S)

International Nuclear Information System (INIS)

Cronin-Hennessy, D.; Park, C.S.; Park, W.; Thayer, J.B.; Thorndike, E.H.; Coan, T.E.; Gao, Y.S.; Liu, F.; Stroynowski, R.; Artuso, M.; Boulahouache, C.; Blusk, S.; Dambasuren, E.; Dorjkhaidav, O.; Mountain, R.; Muramatsu, H.; Nandakumar, R.; Skwarnicki, T.; Stone, S.; Wang, J.C.

2004-01-01

The CLEO Collaboration has made the first observations of hadronic transitions among bottomonium (bb-bar) states other than the dipion transitions among Υ(nS) states. In our study of Υ(3S) decays, we find a significant signal for Υ(3S)→γωΥ(1S) that is consistent with radiative decays Υ(3S)→γχ b1,2 (2P), followed by χ b1,2 (2P)→ωΥ(1S). The branching ratios we obtain are B[χ b1 (2P)→ωΥ(1S)]=(1.63 -0.31-0.15 +0.35+0.16 )% and B[χ b2 (2P)→ωΥ(1S)]=(1.10 -0.28-0.10 +0.32+0.11 )%, in which the first error is statistical and the second is systematic.

Itinerant-electron metamagnetism of the Hf.sub.1-x./sub.Ta.sub.x./sub.Fe.sub.2./sub. (x=0.125 and0.14)compounds under high pressure

Czech Academy of Sciences Publication Activity Database

Diop, L.V.B.; Arnold, Zdeněk; Isnard, O.

2015-01-01

Roč. 395, Dec (2015), s. 251-256 ISSN 0304-8853 R&D Projects: GA ČR GAP204/12/0692 Institutional support: RVO:68378271 Keywords : magnetic properties * itinerant-electron systems * metamagnetic transition * pressure effect Subject RIV: BM - Solid Matter Physics ; Magnetism Impact factor: 2.357, year: 2015

Forbidden transitions in excitation by electron impact in Co3+: an R-matrix approach

International Nuclear Information System (INIS)

Stancalie, V

2011-01-01

Collision strengths for the electron-impact excitation of forbidden transitions between 136 terms arising from 3d 6 , 3d 5 4s and 3d 5 4p configurations of Co 3+ have been calculated using the R-matrix method. The accuracy of a series of models for the target terms was considered, which form the basis for R-matrix collision calculations. The importance of including configuration interaction wave functions both in the target-state expansion and in the (N+1)-electron quadratically integrable function expansion is discussed. Collision strengths were calculated for incident electron energies up to 6 Ryd. These results are believed to be the first such values for this system and will be important for plasma modelling.

Type-I band alignment at MoS2/In0.15Al0.85N lattice matched heterojunction and realization of MoS2 quantum well

KAUST Repository

Tangi, Malleswararao; Mishra, Pawan; Li, Ming-Yang; Shakfa, Mohammad Khaled; Anjum, Dalaver H.; Hedhili, Mohamed N.; Ng, Tien Khee; Li, Lain-Jong; Ooi, Boon S.

2017-01-01

matching with that of MoS2. We confirm that the grown MoS2 is a single layer from optical and structural analyses using micro-Raman spectroscopy and scanning transmission electron microscopy. The band offset parameters VBO and CBO at the In0.15Al0.85N/MoS2

The spin S quantum Ising model at T=0

International Nuclear Information System (INIS)

Kamieniarz, G.; Kowalewski, L.; Piechocki, W.

1982-09-01

The Ising model with a transverse field for a general spin S is investigated within the framework of the Green-function method in the paramagnetic region at T=0. The analysis of selfconsistent equations gives a description of softmode phase transition as well as extrapolated values of critical fields and critical energy gap exponents. (author)

Study of CP violation in the channel Bd0 → J/ψ(ee)KS0, identification and reconstruction of electrons in the LHCb experiment

International Nuclear Information System (INIS)

Terrier, H.

2005-04-01

LHCb experiment has been designed in order to do precise measurements of CP violation and rare decays with B mesons. In 2000, the collaboration decided to modify the spectrometer in order to minimize the amount of matter seen by particles and to optimize the trigger. This thesis was done in this context and is divided into 3 parts. The first part is relative to the electron identification and to the recovery of Bremsstrahlung photons emitted by electrons when they pass through matter. Electron identification is mainly based on information provided by calorimeter system but also uses RICH and muon system. A method based on reference histograms had been developed which combine information provided by these detectors. Electron identification efficiency, for electrons in ECAL acceptance is 95% and the pion mis-identification rates 0.8% with a 65% purity of electron sample. Bremsstrahlung recovery allows the selection of J/φ decaying in e + e - pair and of B d 0 → J/φ(ee)K S 0 channel which are described in the second part. The selection of this channel was developed in order to get an acceptable selection efficiency with a good rejection of background. A set of kinematic and topological cuts were designed and total selection efficiency is 0.176%, corresponding to 28000 untagged events reconstructed by year, with a ratio B/S belonging to [0.017;0.069] (at 90% of confidence level) for inclusive bb-bar background. In the third part, B meson flavour tagging is presented. The addition of information provided by the vertex locator allows to reject electron coming from conversion and to improve slightly the performances. The LHCb sensibility to sin(2β) from B 0 → J/ψK S 0 decay is also determined. The statistical error, expected after one year of data collecting, corresponding to an integrated luminosity of 2 fb -1 and bb-bar pair cross section of 0.5 mb, varies from 0.015 to 0.020 according to the values of sin(2β), |λ f | and B/S. (author)

Probing a molecular electronic transition by two-colour sum-frequency generation spectroscopy

International Nuclear Information System (INIS)

Humbert, C.; Dreesen, L.; Nihonyanagi, S.; Masuda, T.; Kondo, T.; Mani, A.A.; Uosaki, K.; Thiry, P.A.; Peremans, A.

2003-01-01

We demonstrate that a new emerging technique, two-colour sum-frequency generation (SFG) spectroscopy, can be used to probe the molecular electronic properties of self-assembled monolayers (SAMs). In the CH spectral range (2800-3200 cm -1 ), we show that the sum-frequency generation signal of a porphyrin alkanethiol derivative adsorbed on Pt(1 1 1) reaches a maximum intensity at ∼435 nm SFG wavelength. This wavelength corresponds to the porphyrin moiety specific π-π* molecular electronic transition which is called the Soret or B band. This resonant behaviour is not observed for 1-dodecanethiol SAMs, which are devoid of molecular electronic transition in the investigated visible spectral range

Strongly correlated electron systems and neutron scattering. Magnetism, superconductivity, structural phase transition

Energy Technology Data Exchange (ETDEWEB)

Katano, Susumu [Japan Atomic Energy Research Inst., Tokai, Ibaraki (Japan). Tokai Research Establishment

1998-03-01

Neutron scattering experiments in our group on strongly correlated electron systems are reviewed Metal-insulator transitions caused by structural phase transitions in (La{sub 1-x}Sr{sub x}) MnO{sub 3}, a novel magnetic transition in the CeP compound, correlations between antiferromagnetism and superconductivity in UPd{sub 2}Al{sub 3} and so forth are discussed. Here, in this note, the phase transition of Mn-oxides was mainly described. (author)

Magnetic and magnetocaloric properties in La{sub 0.7}Ca{sub 0.3−x}Na{sub x}MnO{sub 3} exhibiting first-order and second-order magnetic phase transitions

Energy Technology Data Exchange (ETDEWEB)

Ho, T.A. [Department of Materials Science and Engineering, Korea University, Seoul 136-713 (Korea, Republic of); Dang, N.T. [Institute of Research and Development, Duy Tan University, Da Nang (Viet Nam); Phan, The-Long [Department of Physics and Oxide Research Center, Hankuk University of Foreign Studies, Yongin 449-791 (Korea, Republic of); Yang, D.S. [Physics Division, School of Science Education, Chungbuk National University, Cheongju 361-763 (Korea, Republic of); Lee, B.W. [Department of Physics and Oxide Research Center, Hankuk University of Foreign Studies, Yongin 449-791 (Korea, Republic of); Yu, S.C., E-mail: scyu@chungbuk.ac.kr [Department of Physics, Chungbuk National University, Cheongju 361-763 (Korea, Republic of)

2016-08-15

Polycrystalline orthorhombic samples La{sub 0.7}Ca{sub 0.3−x}Na{sub x}MnO{sub 3} (x = 0–0.09) were prepared by solid-state reaction. The study of magnetic properties revealed that the ferromagnetic-paramagnetic (FM-PM) transition temperature (T{sub C}) increases from 255 to about 271 K with increasing Na-doping content (x) from 0 to 0.09, respectively. Around the T{sub C}, we have found the samples showing a large magnetocaloric (MC) effect with maximum values of magnetic entropy change (|ΔS{sub max}|) of 7–8 J kg{sup −1} K{sup −1} and relative cooling power RCP = 232–236 J/kg for the samples x = 0.03–0.09 in a magnetic-field interval ΔH = 40 kOe. Detailed analyses of isothermal magnetization data M(T, H) based on Banerjee's criteria indicated a first-to-second-order magnetic-phase transformation taking place at a threshold Na-doping concentration x{sub c} ≈ 0.06. This could also be observed clearly from the feature of entropy universal curves. An assessment of the magnetic-ordering exponent N = dLn|ΔS{sub m}|/dLnH demonstrates an existence of short-range magnetic order in the samples. We believe that the changes of the magnetic properties and MC effect in La{sub 0.7}Ca{sub 0.3−x}Na{sub x}MnO{sub 3} caused by Na doping are related to the changes in the structural parameters and Mn{sup 4+}/Mn{sup 3+} ratio, which are confirmed by the geometrical and electronic analyses based on X-ray diffraction and X-ray absorption fine structure. - Highlights: • Geometrical and electronic structures of La{sub 0.7}Ca{sub 0.3−x}Na{sub x}MnO{sub 3}. • Threshold of first-to-second-order phase transformation in La{sub 0.7}Ca{sub 0.3−x}Na{sub x}MnO{sub 3}. • Large magneto-caloric effect with |ΔS{sub max}| ≈ 7–8 J kg{sup −1} K{sup −1}, and RCP = 232–236 J/kg. • Universal curve of magnetic-entropy change.

4s24p3--4s4p4 and 4s24p3--4s2fp25s transitions in Y VII, Zr VIII, Nb IX, and MoX

International Nuclear Information System (INIS)

Reader, J.; Acquista, N.

1981-01-01

Spectra of ionized Y, Zr, Nb, and Mo have been observed in sliding-spark and triggered-spark discharges on 10.7-m normal- and grazing-incidence spectrographs at the National Bureau of Standards in Washington, D. C. From these observations the 4s 2 4p 3 --4s4p 4 transitions in Y VII, Zr VIII, Nb IX, and Mo X have been identified. The 4s 2 4p 3 --4s 2 4p 2 5s transitions in Y VII-Mo X, previously identified by Rahimullah et al. [Phys. Scr. 14, 221--223 (1976); 18, 96--106 (1978)], have been confirmed. In Y VII the 4s 2 4p 3 --4s 2 4p 2 6s and 4s4p 4 --4p 5 transition also have been found. The parameters obtained from least-squares fits to the energy levels are compared with Hartree--Fock calculations. Preliminary values of the ionization energies have been determined as 110.02 +- 0.15 eV for Y VII, 133.7 +- 0.5 eV for Zr VIII, 159.2 +- 0.7 eV for Nb IX, and 186.4 +- 1.2 eV for Mo X

Phase transitions and optical characterization of lead-free piezoelectric (K0.5Na0.5)0.96Li0.04(Nb 0.8Ta0.2)O3 thin films

KAUST Repository

Yao, Yingbang

2013-06-01

Lead-free piezoelectric thin films, (K0.5Na0.5) 0.96Li0.04(Nb0.8Ta0.2)O 3, were epitaxially grown on MgO(001) and Nb-doped SrTiO 3(001) substrates using pulsed laser deposition. The optimum deposition temperature was found to be 600 C. Two types of in-plane orientations were observed in the films depending on the substrates used. The transmittance and photoluminescence spectra as well as the dielectric and ferroelectric properties of the films were measured. The measured band-gap energy was found to be decreased with the deposition temperature. The dielectric constant decreased from 550 to 300 as the frequency increased from 100 Hz to 1 MHz. The measured remnant polarization and coercive field were 4 μC/cm2 and 68 kV/cm, respectively. The phase transitions of the films were studied by Raman spectroscopy. Two distinct anomalies originating from the cubic-to-tetragonal (TC-T ~ 300 C) and tetragonal-to-orthorhombic (TT-O ~ 120 C) phase transitions were observed. Our results show that Raman spectroscopy is a powerful tool in identifying the phase transitions in ferroelectric thin films. © 2013 Elsevier B.V.

Phase transition in the (Li 0.5-( x/2) K 0.5-( x/2) Cs x) 2SO 4 system