Chemical stability and defect formation in CaHfO3

KAUST Repository

Alay-E-Abbas, Syed Muhammad; Nazir, Safdar; Mun Wong, Kin; Shaukat, Ali; Schwingenschlö gl, Udo

2014-01-01

Defects in CaHfO3 are investigated by ab initio calculations based on density functional theory. Pristine and anion-deficient CaHfO 3 are found to be insulating, whereas cation-deficient CaHfO 3 is hole-doped. The formation energies of neutral and charged cation and anion vacancies are evaluated to determine the stability in different chemical environments. Moreover, the energies of the partial and full Schottky defect reactions are computed. We show that clustering of anion vacancies in the HfO layers is energetically favorable for sufficiently high defect concentrations and results in metallicity. © 2014 EPLA.

Dispersion correction derived from first principles for density functional theory and Hartree-Fock theory.

Science.gov (United States)

Guidez, Emilie B; Gordon, Mark S

2015-03-12

The modeling of dispersion interactions in density functional theory (DFT) is commonly performed using an energy correction that involves empirically fitted parameters for all atom pairs of the system investigated. In this study, the first-principles-derived dispersion energy from the effective fragment potential (EFP) method is implemented for the density functional theory (DFT-D(EFP)) and Hartree-Fock (HF-D(EFP)) energies. Overall, DFT-D(EFP) performs similarly to the semiempirical DFT-D corrections for the test cases investigated in this work. HF-D(EFP) tends to underestimate binding energies and overestimate intermolecular equilibrium distances, relative to coupled cluster theory, most likely due to incomplete accounting for electron correlation. Overall, this first-principles dispersion correction yields results that are in good agreement with coupled-cluster calculations at a low computational cost.

Statistical gamma transitions in {sup 174}Hf

Energy Technology Data Exchange (ETDEWEB)

Farris, L P; Cizewski, J A; Brinkman, M J; Henry, R G; Lee, C S [Rutgers--the State Univ., New Brunswick, NJ (United States); Khoo, T L; Janssens, R V.F.; Moore, E F; Carpenter, M P; Ahmad, I; Lauritsen, T [Argonne National Lab., IL (United States); Kolata, J J; Beard, K B; Ye, B; Garg, U [Notre Dame Univ., IN (United States); Kaplan, M S; Saladin, J X; Winchell, D [Pittsburgh Univ., PA (United States)

1992-08-01

The statistical spectrum extracted from the {sup 172}Yb({alpha},2n){sup 174}Hf reaction was fit with Monte Carlo simulations using a modified GDR E1 strength function and several formulations of the level density. (author). 15 refs., 1 tab., 3 figs.

Application of gradient-corrected density functional theory to the structures and thermochemistries of ScF3, TiF4, VF5, and CrF6

International Nuclear Information System (INIS)

Russo, T.V.; Martin, R.L.; Jeffrey Hay, P.

1995-01-01

Density functional theory (DFT) and Hartree--Fock (HF) calculations are reported for the family of transition metal fluorides ScF 3 , TiF 4 , VF 5 , and CrF 6 . Both HF and the local-density approximation (LDA) yield excellent agreement with experimental bond lengths, while the B-LYP gradient-corrected density functional gives bond lengths 0.04-0.05 A too long. An investigation of various combinations of exchange and correlation functionals shows that, for this series, the origin of this behavior lies in the Becke exchange functional. Much improved bond distances are found using the hybrid HF/DFT functional advocated by Becke. This approximation also leads to much improved thermochemistries. The LDA overestimates average bond energies in this series by 30-40 kcal/mol, whereas the B-LYP functional overbinds by only ∼8-12 kcal/mol, and the hybrid HF/DFT method overbinds by only ∼2 kcal/mol. The hybrid method predicts the octahedral isomer of CrF 6 to be more stable than the trigonal prismatic form by 14 kcal/mol. Comparison of theoretical vibrational frequencies with experiment supports the assignment of an octahedral geometry

Analysis of the Effect of Electron Density Perturbations Generated by Gravity Waves on HF Communication Links

Science.gov (United States)

Fagre, M.; Elias, A. G.; Chum, J.; Cabrera, M. A.

2017-12-01

In the present work, ray tracing of high frequency (HF) signals in ionospheric disturbed conditions is analyzed, particularly in the presence of electron density perturbations generated by gravity waves (GWs). The three-dimensional numerical ray tracing code by Jones and Stephenson, based on Hamilton's equations, which is commonly used to study radio propagation through the ionosphere, is used. An electron density perturbation model is implemented to this code based upon the consideration of atmospheric GWs generated at a height of 150 km in the thermosphere and propagating up into the ionosphere. The motion of the neutral gas at these altitudes induces disturbances in the background plasma which affects HF signals propagation. To obtain a realistic model of GWs in order to analyze the propagation and dispersion characteristics, a GW ray tracing method with kinematic viscosity and thermal diffusivity was applied. The IRI-2012, HWM14 and NRLMSISE-00 models were incorporated to assess electron density, wind velocities, neutral temperature and total mass density needed for the ray tracing codes. Preliminary results of gravity wave effects on ground range and reflection height are presented for low-mid latitude ionosphere.

Preparation, structure and properties of hafnium compounds in the system Hf-C-N-O

International Nuclear Information System (INIS)

Brundiers, G.D.

1975-08-01

Highly dense, homogenous and single phase hafnium carbonitride samples (with low oxygen content) were prepared in the whole concentration range of the ternary cubic carbonitrides. Stoichiometric hafnium oxicarbides were also prepared within the range of solubility. The procedure involved the hot pressing of powders of HfC, HfN, Hf, Hf-Oxide and carbon at temperatures of 3,000 0 C and pressures up to 550 kpf/cm 2 using a novel technique. Small single crystals of slightly substoichiometric HfN were also repared. The densification of the powders was studied as a function of the non-metal concentration. Carbonitrides with N/Hf ratio of 0.37 were prepared in a high temperature autoclave operating at medium pressures by the reaction of HfC with nitrogen. All the samples were characterized by density measurements, chemical, X-ray and metallographic analysis and in some cases with the aid of quantitative metallography and microprobe analysis. Typical properties investigated were lattice parameter, thermal expansion, microhardness and electrical resistivity as function of the non-metal content. For specific concentrations extreme values in the properties are attained. With the aid of the valence electron concentration (VEC) parameter, the properties can be correlated with the density of states of electrons at the Fermi level. (orig./HK) [de

Thermoelectric properties of doped BaHfO{sub 3}

Energy Technology Data Exchange (ETDEWEB)

Dixit, Chandra Kr., E-mail: ckparadise@gmail.com, E-mail: sharmarameshfgiet@gmail.com [Dept. of Physics, Dr. Shakuntala Misra National Rehabilitation University, Lucknow-229001, U.P India (India); Bhamu, K. C. [Department of Physics, Goa University, Goa-403 206 (India); Sharma, Ramesh, E-mail: ckparadise@gmail.com, E-mail: sharmarameshfgiet@gmail.com [Dept. of Physics, Feroze Gandhi Institute of Engineering & Technology, Raebareli-229001, U.P India (India)

2016-05-06

We have studied the structural stability, electronic structure, optical properties and thermoelectric properties of doped BaHfO{sub 3} by full potential linearized augmented plane wave (FP-LAPW) method. The electronic structure of BaHfO{sub 3} doped with Sr shows enhances the indirect band gaps of 3.53 eV, 3.58 eV. The charge density plots show strong ionic bonding in Ba-Hf, and ionic and covalent bonding between Hf and O. Calculations of the optical spectra, viz., the dielectric function, refractive index and extinction coefficient are performed for the energy range are calculated and analyzed. Thermoelectric properties of semi conducting are also reported first time. The doped BaHfO{sub 3} is approximately wide band gap semiconductor with the large p-type Seebeck coefficient. The power factor of BaHfO{sub 3} is increased with Sr doping, decreases because of low electrical resistivity and thermal conductivity.

Radio tomography and scintillation studies of ionospheric electron density modification caused by a powerful HF-wave and magnetic zenith effect at mid-latitudes

International Nuclear Information System (INIS)

Tereshchenko, E.D.; Khudukon, B.Z.; Gurevich, A.V.; Zybin, K.P.; Frolov, V.L.; Myasnikov, E.N.; Muravieva, N.V.; Carlson, H.C.

2004-01-01

Observations of the ionospheric electron density modified by a powerful wave of the Sura HF heating facility were carried out in Russia at middle latitudes in August 2002. Amplitude scintillations and variations of the phase of VHF signals from Russian orbiting satellites passing over the heated region along the chain of three satellite receivers have been recorded. The experimental data were converted to electron density maps using a stochastic inversion. Tomographic measurements conducted during a low magnetic activity revealed that HF powerful waves can produce significant electron density disturbances up to heights significantly exceeding altitudes of the F layer peak. Both large-scale plasma enhancements and small-scale density irregularities can be generated by the HF radiation. Wavy density structures were also observed within a sector which is much wider than the area covered by the main lobe of the heating antenna. Small-scale density irregularities are mostly field-aligned although large-scale structures can be detected within a much larger area. A distinctive peculiarity of electron density changes occurred during heating is producing a zone of low density inside the area illuminated by the antenna beam. The results indicate that satellite radio tomography and scintillation measurements are effective diagnostic techniques giving a valuable information to studies of effects induced by HF modification. The complete system of plasma density disturbances describing by the theory of 'the magnetic zenith effect' has been for the first time studied in this Letter. A good agreement between the theory and experimental data has been obtained

Photon strength function in the Hf-181 nucleus by method of two-step cascade

International Nuclear Information System (INIS)

Le Hong Khiem

2003-01-01

The applicability of sum-coincidence measurements of two-step cascade gamma ray spectra determining Photon Strength Function (PSF) of Hf-181 induced from Hf-180 (n,2γ) Hf-181 reaction is presented. Up to 80% intensity of the primary gamma ray transitions in a wide energy range have been deduced and compared to model calculation. (author)

Studies of the energy density functional and its derivatives in atomic and molecular systems

International Nuclear Information System (INIS)

Robles, J.

1986-01-01

The first chapter is a review of formal density functional theory, (DFT). In the second chapter, approximations to exact DFT are reviewed. In chapter three, the author proposes a modified molecular Thomas-Fermi, (TF) theory. He proceeds by imposing a continuity condition on the density. This avoids the singularities at the nuclei of classical TF. The method is sanctioned by Teller and Balasz theorems. However, it is found that while the classical TF theory is improved, the present method still predicts no-binding. In chapter four, it is suggested that the correlation energy, (E/sub c/), is proportional to the exchange energy, (K), E/sub c/ = cK. This idea is tested with Hartree-Fock (HF) and DFT data. In HF, c = 1/40 for atoms and c = 1/25 for molecules. Furthermore, the method is used to estimate dissociation energies. Thereafter, the author studies the chemical potential, (μ), of atoms (chapter five) and molecules (chapter six). In chapter seven, the concept of local pressure in an inhomogeneous electronic system is studied and extended, within the local thermodynamic formulation of DFT. Finally, appendix A provides the required mathematical framework (basic functional calculus) to understand this work, while appendix B is essentially a summary of the HF method

Analysis of enriched HF-UF6 systems. Influence by impurity and density upon the value of the multiplication

International Nuclear Information System (INIS)

Acosta, N.B.; Canavese, S.I.; Lopez, M.L.

1990-01-01

The purpose of this paper is analyzing the influence of impurity in hydrogen fluoride and in density variation (UF 6 -HF) upon the value of the effective multiplication factor (Kef) in enriched uranium hexafluoride and hydrogen fluoride systems. The identification of the values of such multiplication factors were performed by means of the Monte-Carlo (MONK V.II) code, which is specific for criticality problems. Diverse systems were considered by keeping the same geometry and varying the density value and the impurity percentages, while the assumptions made for each model were described on a case-by-case basis. Also, systems with and without water infinite reflector were evaluated. Finally, an analysis is made of the influence of each parameter upon the effective multiplication factor, in the postulated enriched UF 6 -HF systems. (Author) [es

Long-range corrected density functional theory with accelerated Hartree-Fock exchange integration using a two-Gaussian operator [LC-ωPBE(2Gau)].

Science.gov (United States)

Song, Jong-Won; Hirao, Kimihiko

2015-10-14

Since the advent of hybrid functional in 1993, it has become a main quantum chemical tool for the calculation of energies and properties of molecular systems. Following the introduction of long-range corrected hybrid scheme for density functional theory a decade later, the applicability of the hybrid functional has been further amplified due to the resulting increased performance on orbital energy, excitation energy, non-linear optical property, barrier height, and so on. Nevertheless, the high cost associated with the evaluation of Hartree-Fock (HF) exchange integrals remains a bottleneck for the broader and more active applications of hybrid functionals to large molecular and periodic systems. Here, we propose a very simple yet efficient method for the computation of long-range corrected hybrid scheme. It uses a modified two-Gaussian attenuating operator instead of the error function for the long-range HF exchange integral. As a result, the two-Gaussian HF operator, which mimics the shape of the error function operator, reduces computational time dramatically (e.g., about 14 times acceleration in C diamond calculation using periodic boundary condition) and enables lower scaling with system size, while maintaining the improved features of the long-range corrected density functional theory.

Atomic scale engineering of HfO2-based dielectrics for future DRAM applications

International Nuclear Information System (INIS)

Dudek, Piotr

2011-01-01

Modern dielectrics in combination with appropriate metal electrodes have a great potential to solve many difficulties associated with continuing miniaturization process in the microelectronic industry. One significant branch of microelectronics incorporates dynamic random access memory (DRAM) market. The DRAM devices scaled for over 35 years starting from 4 kb density to several Gb nowadays. The scaling process led to the dielectric material thickness reduction, resulting in higher leakage current density, and as a consequence higher power consumption. As a possible solution for this problem, alternative dielectric materials with improved electrical and material science parameters were intensively studied by many research groups. The higher dielectric constant allows the use of physically thicker layers with high capacitance but strongly reduced leakage current density. This work focused on deposition and characterization of thin insulating layers. The material engineering process was based on Si cleanroom compatible HfO 2 thin films deposited on TiN metal electrodes. A combined materials science and dielectric characterization study showed that Ba-added HfO 2 (BaHfO 3 ) films and Ti-added BaHfO 3 (BaHf 0.5 Ti 0.5 O 3 ) layers are promising candidates for future generation of state-of-the-art DRAMs. In especial a strong increase of the dielectric permittivity k was achieved for thin films of cubic BaHfO 3 (k∝38) and BaHf 0.5 Ti 0.5 O 3 (k∝90) with respect to monoclinic HfO 2 (k∝19). Meanwhile the CET values scaled down to 1 nm for BaHfO 3 and ∝0.8 nm for BaHf 0.5 Ti 0.5 O 3 with respect to HfO 2 (CET=1.5 nm). The Hf 4+ ions substitution in BaHfO 3 by Ti 4+ ions led to a significant decrease of thermal budget from 900 C for BaHfO 3 to 700 C for BaHf 0.5 Ti 0.5 O 3 . Future studies need to focus on the use of appropriate metal electrodes (high work function) and on film deposition process (homogeneity) for better current leakage control. (orig.)

Oxygen vacancy effects in HfO2-based resistive switching memory: First principle study

Directory of Open Access Journals (Sweden)

Yuehua Dai

2016-08-01

Full Text Available The work investigated the shape and orientation of oxygen vacancy clusters in HfO2-base resistive random access memory (ReRAM by using the first-principle method based on the density functional theory. Firstly, the formation energy of different local Vo clusters was calculated in four established orientation systems. Then, the optimized orientation and charger conductor shape were identified by comparing the isosurface plots of partial charge density, formation energy, and the highest isosurface value of oxygen vacancy. The calculated results revealed that the [010] orientation was the optimal migration path of Vo, and the shape of system D4 was the best charge conductor in HfO2, which effectively influenced the SET voltage, formation voltage and the ON/OFF ratio of the device. Afterwards, the PDOS of Hf near Vo and total density of states of the system D4_010 were obtained, revealing the composition of charge conductor was oxygen vacancy instead of metal Hf. Furthermore, the migration barriers of the Vo hopping between neighboring unit cells were calculated along four different orientations. The motion was proved along [010] orientation. The optimal circulation path for Vo migration in the HfO2 super-cell was obtained.

Shannon Entropy in Atoms: A Test for the Assessment of Density Functionals in Kohn-Sham Theory

Directory of Open Access Journals (Sweden)

Claudio Amovilli

2018-05-01

Full Text Available Electron density is used to compute Shannon entropy. The deviation from the Hartree–Fock (HF of this quantity has been observed to be related to correlation energy. Thus, Shannon entropy is here proposed as a valid quantity to assess the quality of an energy density functional developed within Kohn–Sham theory. To this purpose, results from eight different functionals, representative of Jacob’s ladder, are compared with accurate results obtained from diffusion quantum Monte Carlo (DMC computations. For three series of atomic ions, our results show that the revTPSS and the PBE0 functionals are the best, whereas those based on local density approximation give the largest discrepancy from DMC Shannon entropy.

Development of gradient-corrected exchange-correlation functionals in the density functional theory; Developpement de fonctionnelles corrigees du gradient en theorie de la fonctionnelle de la densite

Energy Technology Data Exchange (ETDEWEB)

Lembarki, A.

1994-12-01

In this work, we have developed some gradient-corrected exchange-correlation functionals. This study is in keeping with the density functional theory (DFT) formalism. In the first part of this memory, a description of Hartree-Fock (HF), post-HF and density functional theories is given. The second part is devoted the study the different approximations of DFT exchange-correlation functionals which have been proposed in the last years. In particular, we have underlined the approximations used for the construction of these functionals. The third part of this memory consists in the development of new gradient-corrected functionals. In this study, we have established a new relation between exchange energy, correlation energy and kinetic energy. We have deduced two new possible forms of exchange or correlation functionals, respectively. In the fourth part, we have studied the exchange potential, for which the actual formulation does not satisfy some theoretical conditions, such as the asymptotic behavior -1/r. Our contribution lies in the development of an exchange potential with a correct asymptotic -1/r behavior for large values of r. In this chapter, we have proposed a model which permits the obtention of the exchange energy from the exchange potential, using the virial theorem. The fifth part of this memory is devoted the application of these different functionals to simple systems (H{sub 2}O, CO, N{sub 2}O, H{sub 3}{sup +} and H{sub 5}{sup +}) in order to characterize the performance of DFT calculations in regards to those obtained with post-HF methods. (author). 215 refs., 8 figs., 28 tabs.

HF-voltage testing of accelerating system functional model

International Nuclear Information System (INIS)

Gladkov, A.V.; Stepanov, V.B.

1989-01-01

Owing to ambiguity in interpreting the notion of the electron strength of the operating HF device in an acceleator a technique of measurements and result processing, based on statistical analysis of the data is suggested. Experimental testing on electric strength of structures with HF focusing was carried out using a bench in the form of a cylindrical vacuum container inside which a double H-resonator with HF quadrupole electrodes without surface modulation was installed. The dependences obtained permit to evaluate the bahaviour of the HF device from the viewpoint of electric strength and radiation hazard for the whole range of possible values of voltage on the basis of data on the frequency of breakdowns and radiation situation only in one experimental point. 12 refs.; 8 figs

Effect of Peripheral Arterial Disease on Functional and Clinical Outcomes in Patients with Heart Failure From HF-ACTION

Science.gov (United States)

Jones, W. Schuyler; Clare, Robert; Ellis, Stephen J.; Mills, James S.; Fischman, David L.; Kraus, William E.; Whellan, David J.; O'Connor, Christopher M.; Patel, Manesh R.

2011-01-01

Patients with peripheral arterial disease (PAD) have lower functional capacity and worse clinical outcomes than age and gender matched patients. Few data exist on the relationship of PAD with functional and clinical outcomes in heart failure (HF) patients. We sought to compare HF patients with and without PAD for baseline functional capacity, response to exercise training, and clinical outcomes. HF-ACTION was a randomized controlled trial comparing usual care to structured exercise training plus usual care in HF patients with an ejection fraction ≤ 35% and NYHA class II – IV heart failure symptoms. Cardiopulmonary exercise (CPX) testing occurred at enrollment, 3 months, and 1 year. Clinical follow-up occurred up to 4 years. Of the 2331 HF-ACTION patients, 157 (6.8%) had PAD. At baseline, HF patients with PAD had a lower exercise duration (8.0 vs. 9.8 minutes, p<0.001), lower peak oxygen consumption (VO2) (12.5 vs. 14.6 mL/kg/min, p<0.001), and shorter six minute walking distance (306 vs. 371 meters, p<0.001) compared to HF patients without PAD. At three months, HF patients with PAD had less improvement on CPX testing [exercise duration (0.5 vs. 1.1 minutes; p=0.002) and peak VO2 (mean change; 0.1 vs. 0.6 mL/kg/min; p=0.04)] compared to HF patients without PAD. PAD was an independent predictor of all-cause death or hospitalization [hazard ratio (95% CI); 1.31 (1.06 – 1.62), p=0.011]. PAD patients with HF have depressed baseline exercise capacity and decreased response to exercise training. In conclusion, PAD is an independent predictor of all-cause death or hospitalization in HF patients. PMID:21565325

Molecular Structure And Vibrational Frequencies of Tetrafluoro isophthalonitrile By Hartree-Fock And Density Functional Theory Calculations

International Nuclear Information System (INIS)

Ayikoglu, A.

2008-01-01

The molecular structure, vibrational frequencies and corresponding vibrational assignments of tetrafluoro isophthalonitrile (TFPN) in the ground state have been calculated using the Hartree-Fock (HF) and density functional methods (B3LYP) with 6-311++G (d, p) basis set. The calculations were utilized in the CS symmetry of TFPN. The obtained vibrational frequencies and optimized geometric parameters (bond lengths and bond angles) were seen to be in good agreement with the experimental data. The comparison of the observed and calculated results showed that the B3LYP method is superior to the HF method for both the vibrational frequencies and geometric parameters

Half-Heusler (TiZrHf)NiSn Unileg Module with High Powder Density.

Science.gov (United States)

Populoh, Sascha; Brunko, Oliver C; Gałązka, Krzysztof; Xie, Wenjie; Weidenkaff, Anke

2013-03-27

(TiZrHf)NiSn half-Heusler compounds were prepared by arc melting and their thermoelectric properties characterized in the temperature range between 325 K and 857 K, resulting in a Figure of Merit ZT ≈ 0.45. Furthermore, the prepared samples were used to construct a unileg module. This module was characterized in a homemade thermoelectric module measurement stand and yielded 275 mW/cm² and a maximum volumetric power density of 700 mW/cm³. This was reached using normal silver paint as a contacting material; from an improved contacting, much higher power yields are to be expected.

Obtaining Hartree-Fock and density functional theory doubly excited states with Car-Parrinello density matrix search

Science.gov (United States)

Liang, Wenkel; Isborn, Christine M.; Li, Xiaosong

2009-11-01

The calculation of doubly excited states is one of the major problems plaguing the modern day excited state workhorse methodology of linear response time dependent Hartree-Fock (TDHF) and density function theory (TDDFT). We have previously shown that the use of a resonantly tuned field within real-time TDHF and TDDFT is able to simultaneously excite both the α and β electrons to achieve the two-electron excited states of minimal basis H2 and HeH+ [C. M. Isborn and X. Li, J. Chem. Phys. 129, 204107 (2008)]. We now extend this method to many electron systems with the use of our Car-Parrinello density matrix search (CP-DMS) with a first-principles fictitious mass method for wave function optimization [X. Li, C. L. Moss, W. Liang, and Y. Feng, J. Chem. Phys. 130, 234115 (2009)]. Real-time TDHF/TDDFT is used during the application of the laser field perturbation, driving the electron density toward the doubly excited state. The CP-DMS method then converges the density to the nearest stationary state. We present these stationary state doubly excited state energies and properties at the HF and DFT levels for H2, HeH+, lithium hydride, ethylene, and butadiene.

Atomic scale engineering of HfO{sub 2}-based dielectrics for future DRAM applications

Energy Technology Data Exchange (ETDEWEB)

Dudek, Piotr

2011-02-14

Modern dielectrics in combination with appropriate metal electrodes have a great potential to solve many difficulties associated with continuing miniaturization process in the microelectronic industry. One significant branch of microelectronics incorporates dynamic random access memory (DRAM) market. The DRAM devices scaled for over 35 years starting from 4 kb density to several Gb nowadays. The scaling process led to the dielectric material thickness reduction, resulting in higher leakage current density, and as a consequence higher power consumption. As a possible solution for this problem, alternative dielectric materials with improved electrical and material science parameters were intensively studied by many research groups. The higher dielectric constant allows the use of physically thicker layers with high capacitance but strongly reduced leakage current density. This work focused on deposition and characterization of thin insulating layers. The material engineering process was based on Si cleanroom compatible HfO{sub 2} thin films deposited on TiN metal electrodes. A combined materials science and dielectric characterization study showed that Ba-added HfO{sub 2} (BaHfO{sub 3}) films and Ti-added BaHfO{sub 3} (BaHf{sub 0.5}Ti{sub 0.5}O{sub 3}) layers are promising candidates for future generation of state-of-the-art DRAMs. In especial a strong increase of the dielectric permittivity k was achieved for thin films of cubic BaHfO{sub 3} (k{proportional_to}38) and BaHf{sub 0.5}Ti{sub 0.5}O{sub 3} (k{proportional_to}90) with respect to monoclinic HfO{sub 2} (k{proportional_to}19). Meanwhile the CET values scaled down to 1 nm for BaHfO{sub 3} and {proportional_to}0.8 nm for BaHf{sub 0.5}Ti{sub 0.5}O{sub 3} with respect to HfO{sub 2} (CET=1.5 nm). The Hf{sup 4+} ions substitution in BaHfO{sub 3} by Ti{sup 4+} ions led to a significant decrease of thermal budget from 900 C for BaHfO{sub 3} to 700 C for BaHf{sub 0.5}Ti{sub 0.5}O{sub 3}. Future studies need to focus

Low electron density of states at the boron site of TMB{sub 2} (TM = Ti, Zr, Hf, and Nb): a {sup 11}B NMR study

Energy Technology Data Exchange (ETDEWEB)

Paluch, S.; Zogal, O.J.; Peshev, P

2004-11-30

The local density of states at the boron site in TMB{sub 2} (TM=Ti, Zr, Hf, and Nb) has been examined using the solid-state {sup 11}B NMR technique. The magic angle spinning (MAS) NMR spectra at room temperature and the spin-lattice relaxation rates have been measured as functions of temperature (30-293 K). The resonance line shifts are small and become more negative in the direction from 3d- to 5d-elements. The relaxation rates follow a linear law characteristic of hyperfine magnetic interaction with conduction electrons. With borides of IV group metals the data can be understood in terms of a very low s-electron density of states and absence of a p-character of the conduction electron wave function at the Fermi level while in the case of NbB{sub 2} a small partial p-electron density of states is assumed. Then, the results are in good agreement with the earlier theoretical prediction.

The isobutylene-isobutane alkylation process in liquid HF revisited.

Science.gov (United States)

Esteves, P M; Araújo, C L; Horta, B A C; Alvarez, L J; Zicovich-Wilson, C M; Ramírez-Solís, A

2005-07-07

Details on the mechanism of HF catalyzed isobutylene-isobutane alkylation were investigated. On the basis of available experimental data and high-level quantum chemical calculations, a detailed reaction mechanism is proposed taking into account solvation effects of the medium. On the basis of our computational results, we explain why the density of the liquid media and stirring rates are the most important parameters to achieve maximum yield of alkylate, in agreement with experimental findings. The ab initio Car-Parrinello molecular dynamics calculations show that isobutylene is irreversibly protonated in the liquid HF medium at higher densities, leading to the ion pair formation, which is shown to be a minimum on the potential energy surface after optimization using periodic boundary conditions. The HF medium solvates preferentially the fluoride anion, which is found as solvated [FHF](-) or solvated F(-.)(HF)(3). On the other hand, the tert-butyl cation is weakly solvated, where the closest HF molecules appear at a distance of about 2.9 Angstrom with the fluorine termination of an HF chain.

Mechanical, electronic, chemical bonding and optical properties of cubic BaHfO3: First-principles calculations

International Nuclear Information System (INIS)

Liu Qijun; Liu Zhengtang; Feng Liping; Tian Hao

2010-01-01

We have performed ab-initio total energy calculations using the plane-wave ultrasoft pseudopotential technique based on the first-principles density-functional theory (DFT) to study structural parameters, mechanical, electronic, chemical bonding and optical properties of cubic BaHfO 3 . The calculated lattice parameter and independent elastic constants are in good agreement with previous theoretical and experimental work. The bulk, shear and Young's modulus, Poisson coefficient, compressibility and Lame constants are obtained using Voigt-Reuss-Hill method and the Debye temperature is estimated using Debye-Grueneisen model, which are consistent with previous results. Electronic and chemical bonding properties have been studied from the calculations of band structure, density of states and charge densities. Furthermore, in order to clarify the mechanism of optical transitions of cubic BaHfO 3 , the complex dielectric function, refractive index, extinction coefficient, reflectivity, absorption efficient, loss function and complex conductivity function are calculated. Then, we have explained the origins of spectral peaks on the basis of the theory of crystal-field and molecular-orbital bonding.

Combining density functional and incremental post-Hartree-Fock approaches for van der Waals dominated adsorbate-surface interactions: Ag2/graphene

International Nuclear Information System (INIS)

Lara-Castells, María Pilar de; Mitrushchenkov, Alexander O.; Stoll, Hermann

2015-01-01

A combined density functional (DFT) and incremental post-Hartree-Fock (post-HF) approach, proven earlier to calculate He-surface potential energy surfaces [de Lara-Castells et al., J. Chem. Phys. 141, 151102 (2014)], is applied to describe the van der Waals dominated Ag 2 /graphene interaction. It extends the dispersionless density functional theory developed by Pernal et al. [Phys. Rev. Lett. 103, 263201 (2009)] by including periodic boundary conditions while the dispersion is parametrized via the method of increments [H. Stoll, J. Chem. Phys. 97, 8449 (1992)]. Starting with the elementary cluster unit of the target surface (benzene), continuing through the realistic cluster model (coronene), and ending with the periodic model of the extended system, modern ab initio methodologies for intermolecular interactions as well as state-of-the-art van der Waals-corrected density functional-based approaches are put together both to assess the accuracy of the composite scheme and to better characterize the Ag 2 /graphene interaction. The present work illustrates how the combination of DFT and post-HF perspectives may be efficient to design simple and reliable ab initio-based schemes in extended systems for surface science applications

High-temperature x-ray diffraction study of HfTiO4-HfO2 solid solutions

International Nuclear Information System (INIS)

Carpenter, D.A.

1975-01-01

High-temperature x-ray diffraction techniques were used to determine the axial thermal expansion curves of HfTiO 4 -HfO 2 solid solutions as a function of composition. Data show increasing anisotropy with increasing HfO 2 content. An orthorhombic-to-monoclinic phase transformation was detected near room temperature for compositions near the high HfO 2 end of the orthorhombic phase field and for compositions within the two-phase region (HfTiO 4 solid solution plus HfO 2 solid solution). An orthorhombic-to-cubic phase transformation is indicated by data from oxygen-deficient materials at greater than 1873 0 K. (U.S.)

Development of HF-systems for electron storage systems

International Nuclear Information System (INIS)

Androsov, V.P.; Karnaukhov, I.M.; Popkov, Yu.P.; Reva, S.N.; Telegin, Yu.N.

1999-01-01

Development of HF systems for electron storages is described. Its final task is construction of 100 kW HF station at 699,3 MHz frequency consisting from low-power HF system, klystron amplifier, wave line for HF power transmission and accelerating section. Functional parameters of HF station are given

Combining density functional and incremental post-Hartree-Fock approaches for van der Waals dominated adsorbate-surface interactions: Ag{sub 2}/graphene

Energy Technology Data Exchange (ETDEWEB)

Lara-Castells, María Pilar de, E-mail: Pilar.deLara.Castells@csic.es [Instituto de Física Fundamental (C.S.I.C.), Serrano 123, E-28006 Madrid (Spain); Mitrushchenkov, Alexander O. [Université Paris-Est, Laboratoire Modélisation et Simulation Multi Echelle, MSME UMR 8208 CNRS, 5 bd Descartes, 77454 Marne-la-Vallée (France); Stoll, Hermann [Institut für Theoretische Chemie, Universität Stuttgart, D-70550 Stuttgart (Germany)

2015-09-14

A combined density functional (DFT) and incremental post-Hartree-Fock (post-HF) approach, proven earlier to calculate He-surface potential energy surfaces [de Lara-Castells et al., J. Chem. Phys. 141, 151102 (2014)], is applied to describe the van der Waals dominated Ag{sub 2}/graphene interaction. It extends the dispersionless density functional theory developed by Pernal et al. [Phys. Rev. Lett. 103, 263201 (2009)] by including periodic boundary conditions while the dispersion is parametrized via the method of increments [H. Stoll, J. Chem. Phys. 97, 8449 (1992)]. Starting with the elementary cluster unit of the target surface (benzene), continuing through the realistic cluster model (coronene), and ending with the periodic model of the extended system, modern ab initio methodologies for intermolecular interactions as well as state-of-the-art van der Waals-corrected density functional-based approaches are put together both to assess the accuracy of the composite scheme and to better characterize the Ag{sub 2}/graphene interaction. The present work illustrates how the combination of DFT and post-HF perspectives may be efficient to design simple and reliable ab initio-based schemes in extended systems for surface science applications.

Polarizable Density Embedding Coupled Cluster Method

DEFF Research Database (Denmark)

Hršak, Dalibor; Olsen, Jógvan Magnus Haugaard; Kongsted, Jacob

2018-01-01

by an embedding potential consisting of a set of fragment densities obtained from calculations on isolated fragments with a quantum-chemistry method such as Hartree-Fock (HF) or Kohn-Sham density functional theory (KS-DFT) and dressed with a set of atom-centered anisotropic dipole-dipole polarizabilities...

The Indigo Molecule Revisited Again: Assessment of the Minnesota Family of Density Functionals for the Prediction of Its Maximum Absorption Wavelengths in Various Solvents

Directory of Open Access Journals (Sweden)

Francisco Cervantes-Navarro

2013-01-01

Full Text Available The Minnesota family of density functionals (M05, M05-2X, M06, M06L, M06-2X, and M06-HF were evaluated for the calculation of the UV-Vis spectra of the indigo molecule in solvents of different polarities using time-dependent density functional theory (TD-DFT and the polarized continuum model (PCM. The maximum absorption wavelengths predicted for each functional were compared with the known experimental results.

Density functional study of molecular interactions in secondary structures of proteins.

Science.gov (United States)

Takano, Yu; Kusaka, Ayumi; Nakamura, Haruki

2016-01-01

Proteins play diverse and vital roles in biology, which are dominated by their three-dimensional structures. The three-dimensional structure of a protein determines its functions and chemical properties. Protein secondary structures, including α-helices and β-sheets, are key components of the protein architecture. Molecular interactions, in particular hydrogen bonds, play significant roles in the formation of protein secondary structures. Precise and quantitative estimations of these interactions are required to understand the principles underlying the formation of three-dimensional protein structures. In the present study, we have investigated the molecular interactions in α-helices and β-sheets, using ab initio wave function-based methods, the Hartree-Fock method (HF) and the second-order Møller-Plesset perturbation theory (MP2), density functional theory, and molecular mechanics. The characteristic interactions essential for forming the secondary structures are discussed quantitatively.

Spin theory of the density functional: reduced matrices and density functions

International Nuclear Information System (INIS)

Pavlov, R.; Delchev, Y.; Pavlova, K.; Maruani, J.

1993-01-01

Expressions for the reduced matrices and density functions of N-fermion systems of arbitrary order s (1<=s<=N) are derived within the frame of rigorous spin approach to the density functional theory (DFT). Using the local-scale transformation method and taking into account the particle spin it is shown that the reduced matrices and density functions are functionals of the total one-fermion density. Similar dependence is found for the distribution density of s-particle aggregates. Generalization and applicability of DFT to the case of s-particle ensembles and aggregates is discussed. 14 refs

Molecular Structure And Vibrational Frequencies of 2,3,4 Nitro anilines By Hartree-Fock And Density Functional Theory Calculations

International Nuclear Information System (INIS)

Sert, Y.

2008-01-01

The optimised molecular structure, vibrational frequencies and corresponding vibrational assignments of 2-, 3- and 4- nitro anilines have been calculated using the Hartree-Fock (HF) and density functional methods (B3LYP) with 6-311++G (d, p) basis set. The calculations were adapted to the C S symmetries of all the molecules. The calculated vibrational frequencies and geometric parameters (bond lengths and bond angles) were seen to be in good agreement with the experimental data. The comparison of the experimental and theoretical results showed that the HF method is superior to the B3LYP method for both the vibrational frequencies and geometric parameters

Ge interactions on HfO2 surfaces and kinetically driven patterning of Ge nanocrystals on HfO2

International Nuclear Information System (INIS)

Stanley, Scott K.; Joshi, Sachin V.; Banerjee, Sanjay K.; Ekerdt, John G.

2006-01-01

Germanium interactions are studied on HfO 2 surfaces, which are prepared through physical vapor deposition (PVD) and by atomic layer deposition. X-ray photoelectron spectroscopy and temperature-programed desorption are used to follow the reactions of germanium on HfO 2 . Germanium chemical vapor deposition at 870 K on HfO 2 produces a GeO x adhesion layer, followed by growth of semiconducting Ge 0 . PVD of 0.7 ML Ge (accomplished by thermally cracking GeH 4 over a hot filament) also produces an initial GeO x layer, which is stable up to 800 K. PVD above 2.0 ML deposits semiconducting Ge 0 . Temperature programed desorption experiments of ∼1.0 ML Ge from HfO 2 at 400-1100 K show GeH 4 desorption below 600 K and GeO desorption above 850 K. These results are compared to Ge on SiO 2 where GeO desorption is seen at 550 K. Exploiting the different reactivity of Ge on HfO 2 and SiO 2 allows a kinetically driven patterning scheme for high-density Ge nanoparticle growth on HfO 2 surfaces that is demonstrated

Formation of Al2O3-HfO2 Eutectic EBC Film on Silicon Carbide Substrate

Directory of Open Access Journals (Sweden)

Kyosuke Seya

2015-01-01

Full Text Available The formation mechanism of Al2O3-HfO2 eutectic structure, the preparation method, and the formation mechanism of the eutectic EBC layer on the silicon carbide substrate are summarized. Al2O3-HfO2 eutectic EBC film is prepared by optical zone melting method on the silicon carbide substrate. At high temperature, a small amount of silicon carbide decomposed into silicon and carbon. The components of Al2O3 and HfO2 in molten phase also react with the free carbon. The Al2O3 phase reacts with free carbon and vapor species of AlO phase is formed. The composition of the molten phase becomes HfO2 rich from the eutectic composition. HfO2 phase also reacts with the free carbon and HfC phase is formed on the silicon carbide substrate; then a high density intermediate layer is formed. The adhesion between the intermediate layer and the substrate is excellent by an anchor effect. When the solidification process finished before all of HfO2 phase is reduced to HfC phase, HfC-HfO2 functionally graded layer is formed on the silicon carbide substrate and the Al2O3-HfO2 eutectic structure grows from the top of the intermediate layer.

Structural and functional organization of the HF.10 human zinc finger gene (ZNF35) located on chromosome 3p21-p22

DEFF Research Database (Denmark)

Lanfrancone, L; Pengue, G; Pandolfi, P P

1992-01-01

We report the structural and functional characterization of the HF.10 zinc finger gene (ZNF35) in normal human cells, as well as a processed pseudogene. The HF.10 gene spans about 13 kb and it is interrupted by three introns. All 11 zinc finger DNA-binding domains are contiguously encoded within...... and partial nucleotide sequencing of the HF.10 pseudogene indicated that it has arisen by retroposition of spliced HF.10 mRNA. In situ hybridization experiments revealed that both the functional locus and the pseudogene map to chromosome 3p21p22, a region that is frequently deleted in small cell lung...... and renal carcinomas. Hybridization of the HF.10 gene and the HF.10 pseudogene DNA probes to metaphases from a small cell lung carcinoma cell line with the 3p deletion revealed that both loci are part of the deleted chromosome region....

Reduced density matrix functional theory at finite temperature

Energy Technology Data Exchange (ETDEWEB)

Baldsiefen, Tim

2012-10-15

Density functional theory (DFT) is highly successful in many fields of research. There are, however, areas in which its performance is rather limited. An important example is the description of thermodynamical variables of a quantum system in thermodynamical equilibrium. Although the finite-temperature version of DFT (FT-DFT) rests on a firm theoretical basis and is only one year younger than its brother, groundstate DFT, it has been successfully applied to only a few problems. Because FT-DFT, like DFT, is in principle exact, these shortcomings can be attributed to the difficulties of deriving valuable functionals for FT-DFT. In this thesis, we are going to present an alternative theoretical description of quantum systems in thermal equilibrium. It is based on the 1-reduced density matrix (1RDM) of the system, rather than on its density and will rather cumbersomly be called finite-temperature reduced density matrix functional theory (FT-RDMFT). Its zero-temperature counterpart (RDMFT) proved to be successful in several fields, formerly difficult to address via DFT. These fields include, for example, the calculation of dissociation energies or the calculation of the fundamental gap, also for Mott insulators. This success is mainly due to the fact that the 1RDM carries more directly accessible ''manybody'' information than the density alone, leading for example to an exact description of the kinetic energy functional. This sparks the hope that a description of thermodynamical systems employing the 1RDM via FT-RDMFT can yield an improvement over FT-DFT. Giving a short review of RDMFT and pointing out difficulties when describing spin-polarized systems initiates our work. We then lay the theoretical framework for FT-RDMFT by proving the required Hohenberg-Kohn-like theorems, investigating and determining the domain of FT-RDMFT functionals and by deriving several properties of the exact functional. Subsequently, we present a perturbative method to

Reduced density matrix functional theory at finite temperature

International Nuclear Information System (INIS)

Baldsiefen, Tim

2012-10-01

Density functional theory (DFT) is highly successful in many fields of research. There are, however, areas in which its performance is rather limited. An important example is the description of thermodynamical variables of a quantum system in thermodynamical equilibrium. Although the finite-temperature version of DFT (FT-DFT) rests on a firm theoretical basis and is only one year younger than its brother, groundstate DFT, it has been successfully applied to only a few problems. Because FT-DFT, like DFT, is in principle exact, these shortcomings can be attributed to the difficulties of deriving valuable functionals for FT-DFT. In this thesis, we are going to present an alternative theoretical description of quantum systems in thermal equilibrium. It is based on the 1-reduced density matrix (1RDM) of the system, rather than on its density and will rather cumbersomly be called finite-temperature reduced density matrix functional theory (FT-RDMFT). Its zero-temperature counterpart (RDMFT) proved to be successful in several fields, formerly difficult to address via DFT. These fields include, for example, the calculation of dissociation energies or the calculation of the fundamental gap, also for Mott insulators. This success is mainly due to the fact that the 1RDM carries more directly accessible ''manybody'' information than the density alone, leading for example to an exact description of the kinetic energy functional. This sparks the hope that a description of thermodynamical systems employing the 1RDM via FT-RDMFT can yield an improvement over FT-DFT. Giving a short review of RDMFT and pointing out difficulties when describing spin-polarized systems initiates our work. We then lay the theoretical framework for FT-RDMFT by proving the required Hohenberg-Kohn-like theorems, investigating and determining the domain of FT-RDMFT functionals and by deriving several properties of the exact functional. Subsequently, we present a perturbative method to iteratively construct

A comparative study of amorphous InGaZnO thin-film transistors with HfOxNy and HfO2 gate dielectrics

International Nuclear Information System (INIS)

Zou, Xiao; Tong, Xingsheng; Fang, Guojia; Yuan, Longyan; Zhao, Xingzhong

2010-01-01

High-κ HfO x N y and HfO 2 films are applied to amorphous InGaZnO (a-IGZO) devices as gate dielectric using radio-frequency reactive sputtering. The electrical characteristics and reliability of a-IGZO metal–insulator–semiconductor (MIS) capacitors and thin-film transistors (TFTs) are then investigated. Experimental results indicate that the nitrogen incorporation into HfO 2 can effectively improve the interface quality and enhance the reliability of the devices. Electrical properties with an interface-state density of 5.2 × 10 11 eV −1 cm −2 , capacitance equivalent thickness of 1.65 nm, gate leakage current density of 3.4 × 10 −5 A cm −2 at V fb +1 V, equivalent permittivity of 23.6 and hysteresis voltage of 110 mV are obtained for an Al/HfO x N y /a-IGZO MIS capacitor. Superior performance of HfO x N y /a-IGZO TFTs has also been achieved with a low threshold voltage of 0.33 V, a high saturation mobility of 12.1 cm 2 V −1 s −1 and a large on–off current ratio up to 7 × 10 7 (W/L = 500/20 µm) at 3 V

Densification and properties of HfB2 based materials

International Nuclear Information System (INIS)

Sonber, J.K.; Ch Murthy, T.S.R.; Bedse, R.D.; Subramanian, C.; Kumar, Sunil; Fotedar, R.K.; Krishnamurthy, N.; Suri, A.K.

2011-01-01

This paper presents the results of investigation carried out on densification and properties of HfB 2 based materials. Densification study of HfB 2 with and without sinter additive was carried out by hot pressing. TiSi 2 and CrSi 2 were used as sinter additive. Monolithic HfB 2 was densified to only 80%ρ th at 1850 deg C with a pressure of 35 MPa. Addition of 10 wt% TiSi 2 resulted in a density of 95% TD at a relatively low temperature of 1650 deg C and a low pressure of 20 MPa. Addition of 10% CrSi 2 resulted in a density of 99% TD at the same operating conditions. All the samples were characterized by SEM/EDS and mechanical property measurement. (author)

Few-particle quantum dynamics–comparing nonequilibrium Green functions with the generalized Kadanoff–Baym ansatz to density operator theory

International Nuclear Information System (INIS)

Hermanns, S; Bonitz, M; Balzer, K

2013-01-01

The nonequilibrium description of quantum systems requires, for more than two or three particles, the use of a reduced description to be numerically tractable. Two possible approaches are based on either reduced density matrices or nonequilibrium Green functions (NEGF). Both concepts are formulated in terms of hierarchies of coupled equations—the Bogoliubov-Born-Green-Kirkwood-Yvon (BBGKY) hierarchy for the reduced density operators and the Martin-Schwinger-hierarchy (MS) for the Green functions, respectively. In both cases, similar approximations are introduced to decouple the hierarchy, yet still many questions regarding the correspondence of both approaches remain open. Here we analyze this correspondence by studying the generalized Kadanoff–Baym ansatz (GKBA) that reduces the NEGF to a single-time theory. Starting from the BBGKY-hierarchy we present the approximations that are necessary to recover the GKBA result both, with Hartree-Fock propagators (HF-GKBA) and propagators in second Born approximation. To test the quality of the HF-GKBA, we study the dynamics of a 4-electron Hubbard nanocluster starting from a strong nonequilibrium initial state and compare to exact results and the Wang-Cassing approximation to the BBGKY hierarchy presented recently by Akbari et al. [1].

Vacancy induced metallicity at the CaHfO3/SrTiO3 interface

KAUST Repository

Nazir, Safdar

2011-03-31

Density functional theory is used to study the electronic properties of the oxide heterointerfaceCaHfO3/SrTiO3. Structural relaxation is carried out with and without O vacancies. As compared to related interfaces, strongly reduced octahedral distortions are found. Stoichiometric interfaces between the wide band gap insulatorsCaHfO3 and SrTiO3 turn out to exhibit an insulating state. However, interface metallicity is introduced by O vacancies, in agreement with experiment. The reduced octahedral distortions and necessity of O deficiency indicate a less complicated mechanism for the creation of the interfacial electron gas.

Vacancy induced metallicity at the CaHfO3/SrTiO3 interface

KAUST Repository

Nazir, Safdar; Pulikkotil, J. J.; Schwingenschlö gl, Udo; Singh, Nirpendra

2011-01-01

Density functional theory is used to study the electronic properties of the oxide heterointerfaceCaHfO3/SrTiO3. Structural relaxation is carried out with and without O vacancies. As compared to related interfaces, strongly reduced octahedral distortions are found. Stoichiometric interfaces between the wide band gap insulatorsCaHfO3 and SrTiO3 turn out to exhibit an insulating state. However, interface metallicity is introduced by O vacancies, in agreement with experiment. The reduced octahedral distortions and necessity of O deficiency indicate a less complicated mechanism for the creation of the interfacial electron gas.

First-principles evaluation of electronic and optical properties of (Mo, C) codoped BaHfO3 for applications in photocatalysis

Science.gov (United States)

Akhtar, Shaheen; Alay-e-Abbas, Syed Muhammad; Abbas, Syed Muhammad Ghulam; Arshad, Muhammad Imran; Batool, Javaria; Amin, Nasir

2018-04-01

In this paper, we report first-principles spin-polarized density functional theory calculations for exploring the effect of aliovalent Mo and C dopants on the electronic properties and photocatalysis potential of doped modifications of wide-bandgap cubic perovskite oxide BaHfO3 for water splitting. The structural and thermodynamic properties are computed by using the generalized gradient approximation, whereas the modified Becke-Johnson local density approximation is used to calculate the electronic structures of pristine, cation (Mo), and anion (C) monodoped and cation-anion (Mo, C) codoped BaHfO3. The spin-polarized calculations reveal that substitutional dopants CO and MoHf in the BaHfO3 lattice are thermodynamically stable. The incorporation of C in the O site reduces the bandgap of BaHfO3 and acts as a double-acceptor system, whereas a metallic character is obtained when Mo is doped into the Hf site giving rise to a double-donor system. We show that the acceptor and donor states of the C- and Mo-monodoped BaHfO3 can be passivated by (Mo, C) codoping at nearest-neighbor Hf and O sites of the BaHfO3 lattice, respectively. Analysis of the calculated electronic structure and optical absorption of (Mo, C) codoped BaHfO3 with reference to the H2O oxidation and reduction potentials reveals that this system is a suitable candidate for efficient splitting of water through photocatalysis in the visible region of the electromagnetic spectrum.

Study of Direct-Contact HfO2/Si Interfaces

Directory of Open Access Journals (Sweden)

Noriyuki Miyata

2012-03-01

Full Text Available Controlling monolayer Si oxide at the HfO2/Si interface is a challenging issue in scaling the equivalent oxide thickness of HfO2/Si gate stack structures. A concept that the author proposes to control the Si oxide interface by using ultra-high vacuum electron-beam HfO2 deposition is described in this review paper, which enables the so-called direct-contact HfO2/Si structures to be prepared. The electrical characteristics of the HfO2/Si metal-oxide-semiconductor capacitors are reviewed, which suggest a sufficiently low interface state density for the operation of metal-oxide-semiconductor field-effect-transistors (MOSFETs but reveal the formation of an unexpected strong interface dipole. Kelvin probe measurements of the HfO2/Si structures provide obvious evidence for the formation of dipoles at the HfO2/Si interfaces. The author proposes that one-monolayer Si-O bonds at the HfO2/Si interface naturally lead to a large potential difference, mainly due to the large dielectric constant of the HfO2. Dipole scattering is demonstrated to not be a major concern in the channel mobility of MOSFETs.

HF/H2O2 treated graphite felt as the positive electrode for vanadium redox flow battery

Science.gov (United States)

He, Zhangxing; Jiang, Yingqiao; Meng, Wei; Jiang, Fengyun; Zhou, Huizhu; Li, Yuehua; Zhu, Jing; Wang, Ling; Dai, Lei

2017-11-01

In order to improve the electrochemical performance of the positive graphite felt electrode in vanadium flow redox battery, a novel method is developed to effectively modify the graphite felt by combination of etching of HF and oxidation of H2O2. After the etching of HF for the graphite felt at ambient temperature, abundant oxygen-containing functional groups were further introduced on the surface of graphite felt by hydrothermal treatment using H2O2 as oxidant. Benefiting from the surface etching and introduction of functional groups, mass transfer and electrode process can be improved significantly on the surface of graphite felt. VO2+/VO2+ redox reaction on the graphite felt modified by HF and H2O2 jointly (denote: GF-HF/H2O2) exhibits superior electrochemical kinetics in comparison with the graphite felt modified by single HF or H2O2 treatment. The cell using GF-HF/H2O2 as the positive electrode was assembled and its electrochemical properties were evaluated. The increase of energy efficiency of 4.1% for GF-HF/H2O2 at a current density of 50 mA cm-2 was obtained compared with the pristine graphite felt. The cell using GF-HF/H2O2 also demonstrated higher discharge capacity. Our study revealed that HF/H2O2 treatment is an efficient method to enhance the electrochemical performance of graphite felt, further improving the comprehensive energy storage performance of the vanadium flow redox battery.

Clinical trials update from the Heart Failure Society of America Meeting 2009: FAST, IMPROVE-HF, COACH galectin-3 substudy, HF-ACTION nuclear substudy, DAD-HF, and MARVEL-1.

Science.gov (United States)

Lainscak, Mitja; Coletta, Alison P; Sherwi, Nasser; Cleland, John G F

2010-02-01

This article presents findings and a commentary on late-breaking trials presented during the meeting of the Heart Failure Society of America in September 2009. Unpublished reports should be considered as preliminary, since analyses may change in the final publication. The FAST trial showed somewhat better performance of intrathoracic impedance for prediction of deterioration in patients with heart failure (HF) when compared with daily weighing. The IMPROVE-HF study reported the benefits of education on the management of patients with systolic HF. Galectin-3 appeared a useful method for improving risk stratification of patients with chronic HF in a substudy of the COACH trial. A nuclear substudy of the HF-ACTION trial failed to demonstrate that resting myocardial perfusion imaging, a measure of myocardial scar and viability, was clinically useful. A small randomized controlled trial (DAD-HF) suggested that the use of low-dose dopamine in patients with acutely decompensated HF was associated with less deterioration in renal function and less hypokalaemia. The MARVEL-1 trial raises further concerns about the safety of myoblast transplantation in ischaemic HF.

Mechanisms of LiCoO2 Cathode Degradation by Reaction with HF and Protection by Thin Oxide Coatings.

Science.gov (United States)

Tebbe, Jonathon L; Holder, Aaron M; Musgrave, Charles B

2015-11-04

Reactions of HF with uncoated and Al and Zn oxide-coated surfaces of LiCoO2 cathodes were studied using density functional theory. Cathode degradation caused by reaction of HF with the hydroxylated (101̅4) LiCoO2 surface is dominated by formation of H2O and a LiF precipitate via a barrierless reaction that is exothermic by 1.53 eV. We present a detailed mechanism where HF reacts at the alumina coating to create a partially fluorinated alumina surface rather than forming AlF3 and H2O and thus alumina films reduce cathode degradation by scavenging HF and avoiding H2O formation. In contrast, we find that HF etches monolayer zinc oxide coatings, which thus fail to prevent capacity fading. However, thicker zinc oxide films mitigate capacity loss by reacting with HF to form a partially fluorinated zinc oxide surface. Metal oxide coatings that react with HF to form hydroxyl groups over H2O, like the alumina monolayer, will significantly reduce cathode degradation.

Gaussian-3 theory using density functional geometries and zero-point energies

International Nuclear Information System (INIS)

Baboul, A.G.; Curtiss, L.A.; Redfern, P.C.; Raghavachari, K.

1999-01-01

A variation of Gaussian-3 (G3) theory is presented in which the geometries and zero-point energies are obtained from B3LYP density functional theory [B3LYP/6-31G(d)] instead of geometries from second-order perturbation theory [MP2(FU)/6-31G(d)] and zero-point energies from Hartree - Fock theory [HF/6-31G(d)]. This variation, referred to as G3//B3LYP, is assessed on 299 energies (enthalpies of formation, ionization potentials, electron affinities, proton affinities) from the G2/97 test set [J. Chem. Phys. 109, 42 (1998)]. The G3//B3LYP average absolute deviation from experiment for the 299 energies is 0.99 kcal/mol compared to 1.01 kcal/mol for G3 theory. Generally, the results from the two methods are similar, with some exceptions. G3//B3LYP theory gives significantly improved results for several cases for which MP2 theory is deficient for optimized geometries, such as CN and O 2 + . However, G3//B3LYP does poorly for ionization potentials that involve a Jahn - Teller distortion in the cation (CH 4 + , BF 3 + , BCl 3 + ) because of the B3LYP/6-31G(d) geometries. The G3(MP2) method is also modified to use B3LYP/6-31G(d) geometries and zero-point energies. This variation, referred to as G3(MP2)//B3LYP, has an average absolute deviation of 1.25 kcal/mol compared to 1.30 kcal/mol for G3(MP2) theory. Thus, use of density functional geometries and zero-point energies in G3 and G3(MP2) theories is a useful alternative to MP2 geometries and HF zero-point energies. copyright 1999 American Institute of Physics

Experimental charge density determination in iso-structural Tellurides: Hf0.85GeTe4 and ZrGeTe4

International Nuclear Information System (INIS)

Israel, S.; Saravana Kumar, S.; Sheeba, R.A.J.R.; Saravanan, R.

2012-01-01

Hf 0.85 GeTe 4 is isostructural with stoichiometric ZrGeTe 4 and their crystal structure adopts a two-dimensional layered structure, each layer being composed of two unique one-dimensional chains of face sharing Hf/Zr-centered bicapped trigonal prisms and corner sharing Ge- centered tetrahedra. These layers stack on top of each other to complete the three-dimensional structure with undulating van der Waals gaps. Single crystal XRD is used for the refinement of the structural parameters. The space group Cmc2 1 was considered and the structure was the refined using the harmonic model by the software called JANA2006. The refined structure factors were then subsequently used in MEM (Maximum Entropy Method) technique for the construction of the charge density in the unit cell using software called PRIMA and then visualized with the help of visualization software called VESTA

Solvent Effects on Nuclear Magnetic Resonance 2J(C,Hf and 1J(C,Hf Spin–Spin Coupling Constants in Acetaldehyde

Directory of Open Access Journals (Sweden)

Angel Esteban

2003-02-01

Full Text Available Abstract: The known solvent dependence of 1J(Cc,Hf and 2J(C1,Hf couplings in acetaldehyde is studied from a theoretical viewpoint based on the density functional theory approach where the dielectric solvent effect is taken into account with the polarizable continuum model. The four terms of scalar couplings, Fermi contact, paramagnetic spin orbital, diamagnetic spin orbital and spin dipolar, are calculated but the solvent effect analysis is restricted to the first term since for both couplings it is by far the dominant contribution. Experimental trends of Δ1J(Cc,Hf and Δ2J(C1,Hf Vs ε (the solvent dielectric constant are correctly reproduced although they are somewhat underestimated. Specific interactions between solute and solvent molecules are studied for dimethylsulfoxide, DMSO, solutions considering two different one-to-one molecular complexes between acetaldehyde and DMSO. They are determined by interactions of type C=O---H---C and S=O---H---C, and the effects of such interactions on 1J(Cc,Hf and 2J(C1,Hf couplings are analyzed. Even though only in a semiquantitative way, it is shown that the effect of such interactions on the solvent effects, of Δ1J(Cc,Hf and Δ2J(C1,Hf, tend to improve the agreement between calculated and experimental values. These results seem to indicate that a continuum dielectric model has not enough flexibility for describing quantitatively solvent effects on spin-spin couplings. Apparently, even for relatively weak hydrogen bonding, the contribution from “direct” interactions is of the same order of magnitude as the “dielectric” effect.

Intrinsic-density functionals

International Nuclear Information System (INIS)

Engel, J.

2007-01-01

The Hohenberg-Kohn theorem and Kohn-Sham procedure are extended to functionals of the localized intrinsic density of a self-bound system such as a nucleus. After defining the intrinsic-density functional, we modify the usual Kohn-Sham procedure slightly to evaluate the mean-field approximation to the functional, and carefully describe the construction of the leading corrections for a system of fermions in one dimension with a spin-degeneracy equal to the number of particles N. Despite the fact that the corrections are complicated and nonlocal, we are able to construct a local Skyrme-like intrinsic-density functional that, while different from the exact functional, shares with it a minimum value equal to the exact ground-state energy at the exact ground-state intrinsic density, to next-to-leading order in 1/N. We briefly discuss implications for real Skyrme functionals

High-aspect-ratio HfC nanobelts accompanied by HfC nanowires: Synthesis, characterization and field emission properties

Energy Technology Data Exchange (ETDEWEB)

Tian, Song, E-mail: tiansong22@126.com [State Key Laboratory of Solidification Processing, Northwestern Polytechnical University, Xi’an 710072 (China); School of Materials Science and Engineering, Chongqing Jiaotong University, Chongqing 400074 (China); Zhang, Yulei; Ren, Jincui; Qiang, Xinfa; Zhang, Shouyang [State Key Laboratory of Solidification Processing, Northwestern Polytechnical University, Xi’an 710072 (China); Li, Hejun, E-mail: lihejun@nwpu.edu.cn [State Key Laboratory of Solidification Processing, Northwestern Polytechnical University, Xi’an 710072 (China)

2017-04-30

Highlights: • HfC naobelts accompanied by HfC nanowires were synthesized by a catalytic CVD method. • HfC nanobelts as a novel structure of HfC ceramic are reported for the first time. • HfC nanobelts have 100–200 μm in lengths and reach up to 10 μm in widths. • The synthesized product is promising field nanoemitters. - Abstract: As a key refractory carbide, hafnium carbide (HfC) is commonly used as structural materials while the field emission (FE) application of HfC in the field of vacuum microelectronics is almost the only one for functional material purposes. Based on its outstanding physical and chemical characteristics, HfC is identified as a potential candidate with satisfactory mechanical properties and long-term and/or high-temperature FE stability for future applications in high-performance field emitters. However, the development of HfC in various FE applications is hindered because it is not facile to fabricate large-scale low-dimensional HfC field nanoemitters. Herein, High-aspect-ratio HfC nanobelts accompanied by HfC nanowires were synthesized on a large scale by a traditional and simple catalytic chemical vapor deposition (CVD) method. Classical vapor–liquid–solid (VLS) theory was employed to explain the growth of the HfC nanowires and nanobelts along axial direction. The thin HfO{sub 2} shell and thin C layer surrounding the nanostructures might give rise to the diameter fluctuation of HfC nanowires and the width increase of HfC nanobelts in lateral direction. Field emission results show that the high-aspect-ratio HfC nanobelts accompanied by the nanowires are promising field nanoemitters, which exhibit excellent field emission properties with a fairly low turn-on field of ∼1.5 V μm{sup −1} and a low current fluctuation less than ∼10%. This suggests that HfC ceramics with high-aspect-ratio nanostructures are ideal cathode material for various field emission applications.

Density Functional Theory applied to magnetic materials: Mn{sub 3}O{sub 4} at different hybrid functionals

Energy Technology Data Exchange (ETDEWEB)

Ribeiro, R.A.P. [Department of Chemistry, State University of Ponta Grossa, Av. General Carlos Cavalcanti, 4748, 84030-900 Ponta Grossa, PR (Brazil); Lazaro, S.R. de, E-mail: srlazaro@upeg.br [Department of Chemistry, State University of Ponta Grossa, Av. General Carlos Cavalcanti, 4748, 84030-900 Ponta Grossa, PR (Brazil); Pianaro, S.A. [Department of Materials Engineering, State University of Ponta Grossa, Av. General Carlos Cavalcanti, 4748, 84030-900 Ponta Grossa, PR (Brazil)

2015-10-01

Antiferromagnetic Mn{sub 3}O{sub 4} in spinel structure was investigated employing the Density Functional Theory at different hybrid functionals with default HF exchange percentage. Structural, electronic and magnetic properties were examined. Structural results were in agreement with experimental and Hartree–Fock results showing that the octahedral site was distorted by the Jahn–Teller effect, which changed the electron density distribution. Band-gap results for B3LYP and B3PW hybrid functionals were closer to the experimental when compared to PBE0. Mulliken Population Analysis revealed magnetic moments very close to ideal d{sup 4} and d{sup 5} electron configurations of Mn{sup 3+} and Mn{sup 2+}, respectively. Electron density maps are useful to determine that oxygen atoms mediate the electron transfer between octahedral and tetrahedral clusters. Magnetic properties were investigated from theoretical results for exchange coupling constants. Intratetrahedral and tetra-octahedral interactions were observed to be antiferromagnetic, whereas, octahedral sites presented antiferromagnetic interactions in the same layer and ferromagnetic in adjacent layers. Results showed that only default B3LYP was successful to describe magnetic properties of antiferromagnetic materials in agreement with experimental results. - Highlights: • We study structural, electronic and magnetic properties of antiferromagnetic Mn{sub 3}O{sub 4}. • B3LYP, B3PW and PBE0 hybrid functionals are compared. • B3LYP and B3PW hybrid functionals are better to band-gap calculations. • Only default B3LYP was successful to describe exchange interactions for Mn{sub 3}O{sub 4}.

In-situ atomic layer deposition growth of Hf-oxide

International Nuclear Information System (INIS)

Karavaev, Konstantin

2010-01-01

We have grown HfO 2 on Si(001) by atomic layer deposition (ALD) using HfCl 4 , TEMAHf, TDMAHf and H 2 O as precursors. The early stages of the ALD were investigated with high-resolution photoelectron spectroscopy and X-ray absorption spectroscopy. We observed the changes occurring in the Si 2p, O 1s, Hf 4f, Hf 4d, and Cl 2p (for HfCl 4 experiment) core level lines after each ALD cycle up to the complete formation of two layers of HfO 2 . The investigation was carried out in situ giving the possibility to determine the properties of the grown film after every ALD cycle or even after a half cycle. This work focused on the advantages in-situ approach in comparison with ex-situ experiments. The study provides to follow the evolution of the important properties of HfO 2 : contamination level, density and stoichiometry, and influence of the experimental parameters to the interface layer formation during ALD. Our investigation shows that in-situ XPS approach for ALD gives much more information than ex-situ experiments. (orig.)

In-situ atomic layer deposition growth of Hf-oxide

Energy Technology Data Exchange (ETDEWEB)

Karavaev, Konstantin

2010-06-17

We have grown HfO{sub 2} on Si(001) by atomic layer deposition (ALD) using HfCl{sub 4}, TEMAHf, TDMAHf and H{sub 2}O as precursors. The early stages of the ALD were investigated with high-resolution photoelectron spectroscopy and X-ray absorption spectroscopy. We observed the changes occurring in the Si 2p, O 1s, Hf 4f, Hf 4d, and Cl 2p (for HfCl{sub 4} experiment) core level lines after each ALD cycle up to the complete formation of two layers of HfO{sub 2}. The investigation was carried out in situ giving the possibility to determine the properties of the grown film after every ALD cycle or even after a half cycle. This work focused on the advantages in-situ approach in comparison with ex-situ experiments. The study provides to follow the evolution of the important properties of HfO{sub 2}: contamination level, density and stoichiometry, and influence of the experimental parameters to the interface layer formation during ALD. Our investigation shows that in-situ XPS approach for ALD gives much more information than ex-situ experiments. (orig.)

Benchmarking Hydrogen and Carbon NMR Chemical Shifts at HF, DFT, and MP2 Levels.

Science.gov (United States)

Flaig, Denis; Maurer, Marina; Hanni, Matti; Braunger, Katharina; Kick, Leonhard; Thubauville, Matthias; Ochsenfeld, Christian

2014-02-11

An extensive study of error distributions for calculating hydrogen and carbon NMR chemical shifts at Hartree-Fock (HF), density functional theory (DFT), and Møller-Plesset second-order perturbation theory (MP2) levels is presented. Our investigation employs accurate CCSD(T)/cc-pVQZ calculations for providing reference data for 48 hydrogen and 40 carbon nuclei within an extended set of chemical compounds covering a broad range of the NMR scale with high relevance to chemical applications, especially in organic chemistry. Besides the approximations of HF, a variety of DFT functionals, and conventional MP2, we also present results with respect to a spin component-scaled MP2 (GIAO-SCS-MP2) approach. For each method, the accuracy is analyzed in detail for various basis sets, allowing identification of efficient combinations of method and basis set approximations.

Investigation of electronic structure and chemical bonding of intermetallic Pd2HfIn: An ab-initio study

Science.gov (United States)

Bano, Amreen; Gaur, N. K.

2018-05-01

Ab-initio calculations are carried out to study the electronic and chemical bonding properties of Intermetallic full Heusler compound Pd2HfIn which crystallizes in F-43m structure. All calculations are performed by using density functional theory (DFT) based code Quantum Espresso. Generalized gradient approximations (GGA) of Perdew- Burke- Ernzerhof (PBE) have been adopted for exchange-correlation potential. Calculated electronic band structure reveals the metallic character of the compound. From partial density of states (PDoS), we found the presence of relatively high intensity electronic states of 4d-Pd atom at Fermi level. We have found a pseudo-gap just abouve the Fermi level and N(E) at Fermi level is observed to be 0.8 states/eV, these finding indicates the existence of superconducting character in Pd2HfIn.

The problem of the universal density functional and the density matrix functional theory

International Nuclear Information System (INIS)

Bobrov, V. B.; Trigger, S. A.

2013-01-01

The analysis in this paper shows that the Hohenberg-Kohn theorem is the constellation of two statements: (i) the mathematically rigorous Hohenberg-Kohn lemma, which demonstrates that the same ground-state density cannot correspond to two different potentials of an external field, and (ii) the hypothesis of the existence of the universal density functional. Based on the obtained explicit expression for the nonrel-ativistic particle energy in a local external field, we prove that the energy of the system of more than two non-interacting electrons cannot be a functional of the inhomogeneous density. This result is generalized to the system of interacting electrons. It means that the Hohenberg-Kohn lemma cannot provide justification of the universal density functional for fermions. At the same time, statements of the density functional theory remain valid when considering any number of noninteracting ground-state bosons due to the Bose condensation effect. In the framework of the density matrix functional theory, the hypothesis of the existence of the universal density matrix functional corresponds to the cases of noninteracting particles and to interaction in the Hartree-Fock approximation.

Design lateral heterostructure of monolayer ZrS2 and HfS2 from first principles calculations

Science.gov (United States)

Yuan, Junhui; Yu, Niannian; Wang, Jiafu; Xue, Kan-Hao; Miao, Xiangshui

2018-04-01

The successful fabrication of two-dimensional lateral heterostructures (LHS's) has opened up unprecedented opportunities in material science and device physics. It is therefore highly desirable to search for more suitable materials to create such heterostructures for next-generation devices. Here, we investigate a novel lateral heterostructure composed of monolayer ZrS2 and HfS2 based on density functional theory. The phonon dispersion and ab initio molecular dynamics analysis indicate its good kinetic and thermodynamic stability. Remarkably, we find that these lateral heterostructures exhibit an indirect to direct bandgap transition, in contrast to the intrinsic indirect bandgap nature of ZrS2 and HfS2. The type-II alignment and chemical bonding across the interline have also been revealed. The tensile strain is proved to be an efficient way to modulate the band structure. Finally, we further discuss other three stable lateral heterostructures: (ZrSe2)2(HfSe2)2 LHS, (ZrS2)2(ZrSe2)2 LHS and (HfS2)2(HfSe2)2 LHS. Generally, the lateral heterostructures of monolayer ZrS2 and HfS2 are of excellent electrical properties, and may find potential applications for future electronic devices.

A binomial truncation function proposed for the second-moment approximation of tight-binding potential and application in the ternary Ni-Hf-Ti system

International Nuclear Information System (INIS)

Li, J H; Dai, X D; Wang, T L; Liu, B X

2007-01-01

We propose a two-parameter binomial truncation function for the second-moment approximation of the tight-binding (TB-SMA) interatomic potential and illustrate in detail the procedure of constructing the potentials for binary and ternary transition metal systems. For the ternary Ni-Hf-Ti system, the lattice constants, cohesion energies, elastic constants and bulk moduli of six binary compounds, i.e. L1 2 Ni 3 Hf, NiHf 3 , Ni 3 Ti, NiTi 3 , Hf 3 Ti and HfTi 3 , are firstly acquired by ab initio calculations and then employed to derive the binomial-truncated TB-SMA Ni-Hf-Ti potential. Applying the ab initio derived Ni-Hf-Ti potential, the lattice constants, cohesive energy, elastic constants and bulk moduli of another six binary compounds, i.e. D0 3 NiHf 3 , NiTi 3 HfTi 3 , and B2 NiHf, NiTi, HfTi, and two ternary compounds, i.e. C1 b NiHfTi, L2 1 Ni 2 HfTi, are calculated, respectively. It is found that, for the eight binary compounds studied, the calculated lattice constants and cohesion energies are in excellent agreement with those directly acquired from ab initio calculations and that the elastic constants and bulk moduli calculated from the potential are also qualitatively consistent with the results from ab initio calculations

Spin-Density Functionals from Current-Density Functional Theory and Vice Versa: A Road towards New Approximations

International Nuclear Information System (INIS)

Capelle, K.; Gross, E.

1997-01-01

It is shown that the exchange-correlation functional of spin-density functional theory is identical, on a certain set of densities, with the exchange-correlation functional of current-density functional theory. This rigorous connection is used to construct new approximations of the exchange-correlation functionals. These include a conceptually new generalized-gradient spin-density functional and a nonlocal current-density functional. copyright 1997 The American Physical Society

Laboratory Density Functionals

OpenAIRE

Giraud, B. G.

2007-01-01

We compare several definitions of the density of a self-bound system, such as a nucleus, in relation with its center-of-mass zero-point motion. A trivial deconvolution relates the internal density to the density defined in the laboratory frame. This result is useful for the practical definition of density functionals.

Anion exchange behavior of Ti, Zr, Hf, Nb and Ta as homologues of Rf and Db in mixed HF-acetone solutions

International Nuclear Information System (INIS)

Aksenov, N.V.; Bozhikov, G.A.; Starodub, G.Ya.; Dmitriev, S.N.; Filosofov, D.V.; Jon Sun Jin; Radchenko, V.I.; Lebedev, N.A.; Novgorodov, A.F.

2009-01-01

We studied in detail the sorption behavior of Ti, Zr, Hf, Nb and Ta on AG 1 anion exchange resin in HF-acetone mixed solutions as a function of organic cosolvent and acid concentrations. Anion exchange behavior was found to be strongly acetone concentration dependent. The distribution coefficients of Ti, Zr, Hf and Nb increased and those of Ta decreased with increasing content of acetone in HF solutions. With increasing HF concentration, anion exchange equilibrium analysis indicated the formation of fluoride complexes of group-4 elements with charge -3 and Ta with charge -2. For Nb the slope of -2 increased up to -5. Optimal conditions for separation of the elements using AIX chromatography were found. Group-4 elements formed MF 7 3- (M = Ti, Zr, Hf) complexes whose sorption decreased Ti > Hf > Zr in reverse order of complex stability. This fact is of particular interest for studying ion exchange behavior of Rf compared to Ti. The advantages of studying chemical properties of Rf and Db in aqueous HF solutions mixed with organic solvents are briefly discussed

Electrical and materials properties of AlN/ HfO{sub 2} high-k stack with a metal gate

Energy Technology Data Exchange (ETDEWEB)

Reid, Kimberly G. [Tokyo Electron U.S., 14338 FM 1826, Austin, TX 78737 (United States)], E-mail: kim@ireid.com; Dip, Anthony [Tokyo Electron U.S., 2400 Grove Blvd., Austin, TX 78747 (United States)], E-mail: anthony.dip@us.tel.com; Sasaki, Sadao [Tokyo Electron U.S. (United States)], E-mail: Sadao.sasaki@us.tel.com; Triyoso, Dina [Freescale Semiconductor Inc., 3501 Ed Bluestein Blvd, Austin, TX 78721 (United States)], E-mail: Dina.Triyoso@freescale.com; Samavedam, Sri [Freescale Semiconductor Inc., 3501 Ed Bluestein Blvd, Austin, TX 78721 (United States)], E-mail: Sri.Samavedam@freescale.com; Gilmer, David [SEMATECH 2706 Montopolis Drive, Austin, TX 78741 (United States)], E-mail: David.Gilmer@sematech.org; Gondran, Carolyn F.H. [Process Characterization Laboratory, ATDF/SEMATECH, 2706 Montopolis Drive, Austin, Texas 78741 (United States)], E-mail: Carolyn.Gondran@atdf.com

2009-02-27

In this study, aluminum nitride (AlN) was grown by molecular layer deposition on HfO{sub 2} that had been deposited on 200 mm Si (100) substrates. The AlN was grown on HfO{sub 2} using sequential exposures of trimethyl-aluminum and ammonia (NH{sub 3}) in a batch vertical furnace. Excellent thickness uniformity on test wafers from the top of the furnace to the bottom of the furnace (across the furnace load) was obtained. The equivalent oxide thickness was 16.5-18.8 A for the AlN/HfO{sub 2} stack on patterned device wafers with a molybdenum oxynitride metal gate with leakage current densities from low 10{sup -5} to mid 10{sup -6} A/cm{sup 2} at threshold voltage minus one volt. There was no change in the work function with the AlN cap on HfO{sub 2} with the MoN metal gate, even with a 1000 deg. C anneal.

External field as the functional of inhomogeneous density and the density matrix functional approach

NARCIS (Netherlands)

Bobrov, V.B.; Trigger, S.A.; Vlasov, Y.P.

2012-01-01

Based on the Hohenberg-Kohn lemma and the hypotheses of the density functional existence for the external-field potential, it is shown that the strict result of the density functional theory is the equation of the external-field potential as the density functional. This result leads to the

Orbital functionals in density-matrix- and current-density-functional theory

Energy Technology Data Exchange (ETDEWEB)

Helbig, N

2006-05-15

Density-Functional Theory (DFT), although widely used and very successful in the calculation of several observables, fails to correctly describe strongly correlated materials. In the first part of this work we, therefore, introduce reduced-densitymatrix- functional theory (RDMFT) which is one possible way to treat electron correlation beyond DFT. Within this theory the one-body reduced density matrix (1- RDM) is used as the basic variable. Our main interest is the calculation of the fundamental gap which proves very problematic within DFT. In order to calculate the fundamental gap we generalize RDMFT to fractional particle numbers M by describing the system as an ensemble of an N and an N+1 particle system (with N{<=}M{<=}N+1). For each fixed particle number, M, the total energy is minimized with respect to the natural orbitals and their occupation numbers. This leads to the total energy as a function of M. The derivative of this function with respect to the particle number has a discontinuity at integer particle number which is identical to the gap. In addition, we investigate the necessary and sufficient conditions for the 1- RDM of a system with fractional particle number to be N-representable. Numerical results are presented for alkali atoms, small molecules, and periodic systems. Another problem within DFT is the description of non-relativistic many-electron systems in the presence of magnetic fields. It requires the paramagnetic current density and the spin magnetization to be used as basic variables besides the electron density. However, electron-gas-based functionals of current-spin-density-functional Theory (CSDFT) exhibit derivative discontinuities as a function of the magnetic field whenever a new Landau level is occupied, which makes them difficult to use in practice. Since the appearance of Landau levels is, intrinsically, an orbital effect it is appealing to use orbital-dependent functionals. We have developed a CSDFT version of the optimized

Hf layer thickness dependence of resistive switching characteristics of Ti/Hf/HfO2/Au resistive random access memory device

Science.gov (United States)

Nakajima, Ryo; Azuma, Atsushi; Yoshida, Hayato; Shimizu, Tomohiro; Ito, Takeshi; Shingubara, Shoso

2018-06-01

Resistive random access memory (ReRAM) devices with a HfO2 dielectric layer have been studied extensively owing to the good reproducibility of their SET/RESET switching properties. Furthermore, it was reported that a thin Hf layer next to a HfO2 layer stabilized switching properties because of the oxygen scavenging effect. In this work, we studied the Hf thickness dependence of the resistance switching characteristics of a Ti/Hf/HfO2/Au ReRAM device. It is found that the optimum Hf thickness is approximately 10 nm to obtain good reproducibility of SET/RESET voltages with a small RESET current. However, when the Hf thickness was very small (∼2 nm), the device failed after the first RESET process owing to the very large RESET current. In the case of a very thick Hf layer (∼20 nm), RESET did not occur owing to the formation of a leaky dielectric layer. We observed the occurrence of multiple resistance states in the RESET process of the device with a Hf thickness of 10 nm by increasing the RESET voltage stepwise.

Electrochemical etching of a niobium foil in methanolic HF for electrolytic capacitor

International Nuclear Information System (INIS)

Kim, Kyungmin; Park, Jiyoung; Cha, Gihoon; Yoo, Jeong Eun; Choi, Jinsub

2013-01-01

Electrochemical etching of niobium foil in order to enlarge the surface area for the application in electrolytic capacitor was carried out in a methanolic electrolyte. We found that the pit density and depth are not linearly proportional to concentration of HF and applied potential: there is the optimal concentration of HF at each applied potential. The optimal etching condition was obtained at 50 V in 0.99 vol.% HF, which exhibited the capacitance of 350 μF cm −2 . Pit density and depth of pits on electrochemical etched Nb foil under different conditions were counted from SEM images and electrochemical impedance spectroscopy (EIS) of the etched Nb foils was carried out for the capacitance measurement. Equivalent circuit model showing less than 5% error was suggested for applying to the etched niobium foil. - Highlights: • Surface enlargement of Nb foil can be achieved by electrochemical etching in methanolic HF. • Electrolytic capacitor of etched niobium foil exhibits a capacitance of 350 μF cm −2 . • The method provides a way of developing commercially viable process

Solid phase crystallisation of HfO2 thin films

International Nuclear Information System (INIS)

Modreanu, M.; Sancho-Parramon, J.; O'Connell, D.; Justice, J.; Durand, O.; Servet, B.

2005-01-01

In this paper, we report on the solid phase crystallisation of carbon-free HfO 2 thin films deposited by plasma ion assisted deposition (PIAD). After deposition, the HfO 2 films were annealed in N 2 ambient for 3 h at 350, 550 and 750 deg. C. Several characterisation techniques including X-ray reflectometry (XRR), X-ray diffraction (XRD), spectroscopic ellipsometry (SE) and atomic force microscopy (AFM) were used for the physical characterisation of as-deposited and annealed HfO 2 . XRD has revealed that the as-deposited HfO 2 film is in an amorphous-like state with only traces of crystalline phase and that the annealed films are in a highly crystalline state. These results are in good agreement with the SE results showing an increase of refractive index by increasing the annealing temperature. XRR results show a significant density gradient over the as-deposited film thickness, which is characteristic of the PIAD method. The AFM measurements show that the HfO 2 layers have a smooth surface even after annealing at 750 deg. C. The present study demonstrates that the solid phase crystallisation of HfO 2 PIAD thin films starts at a temperature as low as 550 deg. C

[Effect of a multifunctional instrument (HF scissors) in parotis surgery].

Science.gov (United States)

Strauss, G; Schaller, S; Gollnick, I

2014-03-01

Lateral parotidectomy is a demanding surgical procedure and requires a large number of instruments with a high frequency (HF) of alternating. Many functions, such as preparing, spreading, coagulating and cutting could be combined by using scissors with an integrated function of bipolar coagulation. This study has targeted an investigation of technical application, influence on surgery time, frequency of HF application and change of instruments. In the period between 01 April 2011 and 30 September 2012 (18 months) 35 procedures of lateral parotidectomy in 35 patients were investigated. In all cases lateral parotidectomy was carried out with a similar technique (modified extracapsular preparation). Workflow data were used from a control group in the period between 01 January 2009 and 31 December 2010 (24 months). The following parameters from both groups were documented and evaluated: incision-suture times (subdivided into nine sections of the procedure), change of instruments, period of application for HF function and early facial nerve function (6 h and 6 days after surgery according to House-Brackmann). Additionally, in the HF+ group a questionnaire that facilitated subjective evaluation of instruments was analyzed. It was possible to perform the surgery in both groups with neither technical nor surgical intraoperative complications. Incision-suture times showed an average reduction of 31.6 min (34.8 %) in the HF+ group. There was a reduction in the change of instruments compared to a conventional group (CONV) by up to 62.7 %. With the deployment of HF scissors there was a clear increase in the use of HF surgery by more than 100 % when comparing incision-suture times. Evaluation of both groups according to House-Brackmann showed a similar postoperative facial nerve function. The surgeons involved were of the opinion that in all 35 surgeries with HF scissors the intervention was easier and more comfortable. The use of HF scissors is appropriate for parotid gland

Local-scaling density-functional method: Intraorbit and interorbit density optimizations

International Nuclear Information System (INIS)

Koga, T.; Yamamoto, Y.; Ludena, E.V.

1991-01-01

The recently proposed local-scaling density-functional theory provides us with a practical method for the direct variational determination of the electron density function ρ(r). The structure of ''orbits,'' which ensures the one-to-one correspondence between the electron density ρ(r) and the N-electron wave function Ψ({r k }), is studied in detail. For the realization of the local-scaling density-functional calculations, procedures for intraorbit and interorbit optimizations of the electron density function are proposed. These procedures are numerically illustrated for the helium atom in its ground state at the beyond-Hartree-Fock level

Reversible spin texture in ferroelectric Hf O2

Science.gov (United States)

Tao, L. L.; Paudel, Tula R.; Kovalev, Alexey A.; Tsymbal, Evgeny Y.

2017-06-01

Spin-orbit coupling effects occurring in noncentrosymmetric materials are known to be responsible for nontrivial spin configurations and a number of emergent physical phenomena. Ferroelectric materials may be especially interesting in this regard due to reversible spontaneous polarization making possible a nonvolatile electrical control of the spin degrees of freedom. Here, we explore a technologically relevant oxide material, Hf O2 , which has been shown to exhibit robust ferroelectricity in a noncentrosymmetric orthorhombic phase. Using theoretical modelling based on density-functional theory, we investigate the spin-dependent electronic structure of the ferroelectric Hf O2 and demonstrate the appearance of chiral spin textures driven by spin-orbit coupling. We analyze these spin configurations in terms of the Rashba and Dresselhaus effects within the k .p Hamiltonian model and find that the Rashba-type spin texture dominates around the valence-band maximum, while the Dresselhaus-type spin texture prevails around the conduction band minimum. The latter is characterized by a very large Dresselhaus constant λD= 0.578 eV Å, which allows using this material as a tunnel barrier to produce tunneling anomalous and spin Hall effects that are reversible by ferroelectric polarization.

Investigational research on highly functional carbon and related materials (HF-CRMs); Tansokei kokino zairyo no chosa kenkyu

Energy Technology Data Exchange (ETDEWEB)

NONE

1998-03-01

The paper arranged a fiscal 1997 guiding study of highly functional carbon and related materials (HF-CRMs). In the material invention field, described were the composition by interatomic control technology and the characteristics of pure carbon nanotubes, carbynes, graphite, fullerene polymer, porous carbon, etc. Heteroelement substituted materials were also described. The paper also reported the application of HF-CRMs to the electric/chemical field, and arranged the basement technology and applicability of diamond in particular. The subjects are enhancement of composition technology and reduction of the price of processing technology. Especially, the control of impurities and defects is a must for the electric use. The application of HF-CRMs to the mechanical field was reported. Superlubricant, wear resistant and high temperature corrosion resistant materials were taken up, and were surveyed in terms of their use mostly to refuse incineration power generation boilers, and thermal power generation use turbines. In the development of mechanical materials, technologies were surveyed especially for large area/complex shape film formation to form films for various parts, functionally gradient film formation for relaxation of thermal stress and residual stress in the film, and high speed film formation for quantity production. 363 refs., 88 figs., 10 tabs.

Fabrication and properties of La2-xGdxHf2O7 transparent ceramics

International Nuclear Information System (INIS)

Wang, Zhengjuan; Zhou, Guohong; Zhang, Fang; Qin, Xianpeng; Ai, Jianping; Wang, Shiwei

2016-01-01

La 2-x Gd x Hf 2 O 7 (x=0–2.0) transparent ceramics were fabricated through vacuum sintering from nano-powders synthesized by a simple combustion method. The phase composition of the powders and final ceramics, the in-line transmittance, microstructures and density of the ceramics were investigated. With the increasing of Gd content, the ceramics maintained the cubic pyrochlore structure, and the lattice parameters decreased, whilst the densities increased linearly. All the ceramics were transparent. The highest in-line transmittance was 76.1% at 800 nm (x=1.2). With high density (7.91–8.88 g/cm 3 ) and effective atomic number, some of the La 2-x Gd x Hf 2 O 7 (x=0–2.0) transparent ceramics are promising candidates for scintillator hosts. - Highlights: • A new series of La 2-x Gd x Hf 2 O 7 transparent ceramics were fabricated by vacuum sintering using combustion-synthesized powders. • All the ceramics are transparent and the in-line transmittance can reach to 76.1% at 800 nm when x=1.2. • The Gd content has effects on the crystal structure, in-line transmittance, microstructures and densities of the ceramics. • With high density (7.91~8.88 g/cm3) and effective atomic number, some of the La2-xGdxHf2O7 transparent ceramics are promising candidates for scintillator hosts.

Wave-function functionals for the density

International Nuclear Information System (INIS)

Slamet, Marlina; Pan Xiaoyin; Sahni, Viraht

2011-01-01

We extend the idea of the constrained-search variational method for the construction of wave-function functionals ψ[χ] of functions χ. The search is constrained to those functions χ such that ψ[χ] reproduces the density ρ(r) while simultaneously leading to an upper bound to the energy. The functionals are thereby normalized and automatically satisfy the electron-nucleus coalescence condition. The functionals ψ[χ] are also constructed to satisfy the electron-electron coalescence condition. The method is applied to the ground state of the helium atom to construct functionals ψ[χ] that reproduce the density as given by the Kinoshita correlated wave function. The expectation of single-particle operators W=Σ i r i n , n=-2,-1,1,2, W=Σ i δ(r i ) are exact, as must be the case. The expectations of the kinetic energy operator W=-(1/2)Σ i ∇ i 2 , the two-particle operators W=Σ n u n , n=-2,-1,1,2, where u=|r i -r j |, and the energy are accurate. We note that the construction of such functionals ψ[χ] is an application of the Levy-Lieb constrained-search definition of density functional theory. It is thereby possible to rigorously determine which functional ψ[χ] is closer to the true wave function.

Density functional theory

International Nuclear Information System (INIS)

Das, M.P.

1984-07-01

The state of the art of the density functional formalism (DFT) is reviewed. The theory is quantum statistical in nature; its simplest version is the well-known Thomas-Fermi theory. The DFT is a powerful formalism in which one can treat the effect of interactions in inhomogeneous systems. After some introductory material, the DFT is outlined from the two basic theorems, and various generalizations of the theorems appropriate to several physical situations are pointed out. Next, various approximations to the density functionals are presented and some practical schemes, discussed; the approximations include an electron gas of almost constant density and an electron gas of slowly varying density. Then applications of DFT in various diverse areas of physics (atomic systems, plasmas, liquids, nuclear matter) are mentioned, and its strengths and weaknesses are pointed out. In conclusion, more recent developments of DFT are indicated

Very high latitude F-region irregularities observed by HF-radar backscatter

International Nuclear Information System (INIS)

Baker, K.B.; Greenwald, R.A.; Tsunoda, R.T.

1983-01-01

In February and March, 1982, a coherent scatter HF radar was operated from Cleary, Alaska to observe 7- to 15-m wavelength F-region plasma irregularities near the poleward edge of the auroral zone and in the polar cap. The radar operated for five days from February 25 to March 1 and produced approximately 700,000 Doppler spectra during that time. Of those nearly 700,000 spectra, approximately 10% showed backscattered power 3 dB or more above the noise level. A ray tracing technique using electron densities determined by the Chatanika incoherent scatter radar was used to predict locations where the HF waves were approximately normal to the magnetic field. If those locations were also to contain small scale electron density structure, then one would expect them to backscatter the HF waves. Several comparisons were made between predicted and observed locations of radiowave backscatter and excellent agreement was obtained. In addition, comparisons of the Doppler velocities observed by the coherent scatter HF radar and those observed by the Chatanika radar showed good agreement, suggesting that the plasma irregularities observed by the HF radar drift with the ambient plasma. In addition, average vector velocities calculated for the entire 5-day period show a flow pattern consistent with polar cap convection models. This again indicates that the irregularities drift with the plasma, as is predicted by a number of theories of F-region plasma irregularities. In the summer of 1983, the research program begun with those measurements will be continued with a steerable phased-array HF radar located at Goose Bay, Labrador, that will view the same ionospheric region as does the Sondre Stromfjord incoherent scatter radar

Electronic structure and magnetism of new ilmenite compounds for spintronic devices: FeBO{sub 3} (B = Ti, Hf, Zr, Si, Ge, Sn)

Energy Technology Data Exchange (ETDEWEB)

Ribeiro, R.A.P. [Department of Chemistry, State University of Ponta Grossa, Av. General Carlos Cavalcanti, 4748, 84030-900 Ponta Grossa, PR (Brazil); Camilo, A. [Department of Physics, State University of Ponta Grossa, Av. General Carlos Cavalcanti, 4748, 84030-900 Ponta Grossa, PR (Brazil); Lazaro, S.R. de, E-mail: srlazaro@uepg.br [Department of Chemistry, State University of Ponta Grossa, Av. General Carlos Cavalcanti, 4748, 84030-900 Ponta Grossa, PR (Brazil)

2015-11-15

First-principles calculations were performed in the framework of Density Functional Theory (DFT) within hybrid functional (B3LYP) to study the electronic structure and magnetic properties of new ilmenite FeBO{sub 3} (B=Ti, Hf, Zr, Si, Ge, Sn) materials. In particular, the magnetic exchange interaction between Fe{sup 2+} layers is dependent on the interlayer distance and it can be controlled by ionic radius of B-site cation. Thus, Fe(Ti, Si, Ge)O{sub 3} are antiferromagnetic materials, while Fe(Zr, Hf, Sn)O{sub 3} are ferromagnetic. We also argue that antiferromagnetic materials and FeZrO{sub 3} are convectional semiconductors, whereas FeHfO{sub 3} and FeSnO{sub 3} exhibit intrinsic half-metallic behavior, making them promising candidates for spintronic devices. - Highlights: • We study electronic structure and magnetism of new FeBO{sub 3} (B=Ti, Hf, Zr, Si, Ge, Sn) ilmenite materials. • We found that magnetic ordering of Fe-based ilmenite materials can be controlled by size of B-site cation. • Fe(Ti, Zr, Si, Ge)O{sub 3} are convectional semiconductors. • FeHfO{sub 3} and FeSnO{sub 3} exhibit intrinsic half-metallic behavior with potential application for spintronic devices.

Interacting Eigenmodes of a plasma diode with a density gradient

International Nuclear Information System (INIS)

Loefgren, T.; Gunell, H.

1997-08-01

The formation of narrow high frequency electric field spikes in plasma density gradients is investigated using one-dimensional particle in cell simulations. It is found that the shape of the plasma density gradient is very important for the spike formation. The spike appears also in simulations with immobile ions showing that a coupling to the ion motion, as for example in wave interactions, is not necessary for the formation of HF spikes. However, the HF spike influences the ion motion, and ion waves are seen in the simulations. It has been found, in experiments and simulations, that the electron velocity distribution function deviates from the Maxwellian distribution. Dispersion relations are calculated using realistic distribution functions. The spike can be seen as a coupled system of two Eigenmodes of a plasma diode fed by the beam-plasma interaction. Based on a simplified fluid description of such Eigenmodes, explanations for the localization of the spike, spatially and in frequency, are given. The density amplitude is comparable with the DC density level close to the cathode. Space charge limits of waves in this region seem to determine the amplitude of the spike through the Poisson's equation

HF i dag

DEFF Research Database (Denmark)

Lindstrøm, Maria Duclos; Simonsen, Birgitte

2008-01-01

Notatet er lavet på baggrund af uddannelsesbiografiske dybdeinterviews med kursister på toårigt HF. Indenfor rammerne af en pilotundersøgelse identificerer notatet fire gennemgående profiler: De pragmatiske, de fagligt usikre, second chance-kursisterne, og de HF-kursister, som har HF som first...

Prediction of core level binding energies in density functional theory: Rigorous definition of initial and final state contributions and implications on the physical meaning of Kohn-Sham energies.

Science.gov (United States)

Pueyo Bellafont, Noèlia; Bagus, Paul S; Illas, Francesc

2015-06-07

A systematic study of the N(1s) core level binding energies (BE's) in a broad series of molecules is presented employing Hartree-Fock (HF) and the B3LYP, PBE0, and LC-BPBE density functional theory (DFT) based methods with a near HF basis set. The results show that all these methods give reasonably accurate BE's with B3LYP being slightly better than HF but with both PBE0 and LCBPBE being poorer than HF. A rigorous and general decomposition of core level binding energy values into initial and final state contributions to the BE's is proposed that can be used within either HF or DFT methods. The results show that Koopmans' theorem does not hold for the Kohn-Sham eigenvalues. Consequently, Kohn-Sham orbital energies of core orbitals do not provide estimates of the initial state contribution to core level BE's; hence, they cannot be used to decompose initial and final state contributions to BE's. However, when the initial state contribution to DFT BE's is properly defined, the decompositions of initial and final state contributions given by DFT, with several different functionals, are very similar to those obtained with HF. Furthermore, it is shown that the differences of Kohn-Sham orbital energies taken with respect to a common reference do follow the trend of the properly calculated initial state contributions. These conclusions are especially important for condensed phase systems where our results validate the use of band structure calculations to determine initial state contributions to BE shifts.

Density functionals from deep learning

OpenAIRE

McMahon, Jeffrey M.

2016-01-01

Density-functional theory is a formally exact description of a many-body quantum system in terms of its density; in practice, however, approximations to the universal density functional are required. In this work, a model based on deep learning is developed to approximate this functional. Deep learning allows computational models that are capable of naturally discovering intricate structure in large and/or high-dimensional data sets, with multiple levels of abstraction. As no assumptions are ...

Theoretical and Experimental Studies of High-Frequency Plasma Structures; Etudes Theoriques et Experimentales sur les Structures HF a Plasma

Energy Technology Data Exchange (ETDEWEB)

Consoli, T. [CEA, Centre d' Etudes Nucleaires de Saclay (France)

1969-03-15

The author has studied high-frequency structures at the resonance {omega}{sub ec} = {omega}{sub HF} in an inhomogeneous magnetic field. The following points have been developed theoretically: the complete (relativistic and non-linear) analytical description of individual movement, taking into account the fact that the number of revolutions of the particles in the resonance zone is high; study of the self-consistent space charge field, with a view to establishing the conditions necessary for the energy of the ions to be of the order of the energy gained by the electrons in the resonance zone; calculation of the self-consistent HF field in the accelerated plasma, with a view to establishing the conditions for optimum operation of the HF accelerator; the problem of the mirror losses. The experimental results were obtained with various devices constructed for the purpose of verifying the theoretical predictions. With the Circe-Pleiade, where the ionization and acceleration functions have been separated by means of ionization with a Circe device ({lambda} = 3 cm, 300 W), it has been verified the relativistic law of variation of the parallel ion energy as a function of the injected density (existence of a minimum density for the entrainment of ions) and of the applied HF power (TE{sub 111} cavity, 3 GHz, 700 W). With the Circe accelerator ({lambda} =3 cm, P = 2.5kW, CW) it has been verified that, for n{sub plasma} n{sub c} , because of the strong attenuation of the field due to the high index. With the Icare device ({lambda} = 25 cm, P{sub HF} = 1 MW for 100 {mu}s), operating with pre-ionization by laser focalization on a solid D{sub 2} target with an injection density always higher than the cut-off density, accelerated deuteron

On the efficiency of ELF/VLF generation using HF heating of the auroral electrojet

International Nuclear Information System (INIS)

Papadopoulos, K.; Milikh, G.M.; Wallace, T.; McCarrick, M.; Yang, X.

2003-01-01

Using experimental measurements and theoretical analysis, it is shown that the HF/ELF conversion efficiency is controlled by the timescale for electron temperature saturation. This is a function of the ERP and frequency of the heater and the ionospheric electron density profile. For the current HAARP parameters, this corresponds to frequencies between 2 and 4 kHz. Efficiency optimization techniques as applied to the projected upgrading of the HAARP heater to its design power of 3.6 MW are discussed

New theory of effective work functions at metal/high-k dielectric interfaces : application to metal/high-k HfO2 and la2O 3 dielectric interfaces

OpenAIRE

Shiraishi, Kenji; Nakayama, Takashi; Akasaka, Yasushi; Miyazaki, Seiichi; Nakaoka, Takashi; Ohmori, Kenji; Ahmet, Parhat; Torii, Kazuyoshi; Watanabe, Heiji; Chikyow, Toyohiro; Nara, Yasuo; Iwai, Hiroshi; Yamada, Keisaku

2006-01-01

We have constructed a universal theory of the work functions at metal/high-k HfO2 and La2O3 dielectric interfaces by introducing a new concept of generalized charge neutrality levels. Our theory systematically reproduces the experimentally observed work functions of various gate metals on Hf-based high-k dielectrics, including the hitherto unpredictable behaviors of the work functions of p-metals. Our new concept provides effective guiding principles to achieving near-bandedge work functions ...

Wet etching characteristics of a HfSiON high-k dielectric in HF-based solutions

International Nuclear Information System (INIS)

Li Yongliang; Xu Qiuxia

2010-01-01

The wet etching properties of a HfSiON high-k dielectric in HF-based solutions are investigated. HF-based solutions are the most promising wet chemistries for the removal of HfSiON, and etch selectivity of HF-based solutions can be improved by the addition of an acid and/or an alcohol to the HF solution. Due to densification during annealing, the etch rate of HfSiON annealed at 900 0 C for 30 s is significantly reduced compared with as-deposited HfSiON in HF-based solutions. After the HfSiON film has been completely removed by HF-based solutions, it is not possible to etch the interfacial layer and the etched surface does not have a hydrophobic nature, since N diffuses to the interface layer or Si substrate formation of Si-N bonds that dissolves very slowly in HF-based solutions. Existing Si-N bonds at the interface between the new high-k dielectric deposit and the Si substrate may degrade the carrier mobility due to Coulomb scattering. In addition, we show that N 2 plasma treatment before wet etching is not very effective in increasing the wet etch rate for a thin HfSiON film in our case. (semiconductor technology)

Improvement on the electrical characteristics of Pd/HfO2/6H-SiC MIS capacitors using post deposition annealing and post metallization annealing

Science.gov (United States)

Esakky, Papanasam; Kailath, Binsu J.

2017-08-01

HfO2 as a gate dielectric enables high electric field operation of SiC MIS structure and as gas sensor HfO2/SiC capacitors offer higher sensitivity than SiO2/SiC capacitors. The issue of higher density of oxygen vacancies and associated higher leakage current necessitates better passivation of HfO2/SiC interface. Effect of post deposition annealing in N2O plasma and post metallization annealing in forming gas on the structural and electrical characteristics of Pd/HfO2/SiC MIS capacitors are reported in this work. N2O plasma annealing suppresses crystallization during high temperature annealing thereby improving the thermal stability and plasma annealing followed by rapid thermal annealing in N2 result in formation of Hf silicate at the HfO2/SiC interface resulting in order of magnitude lower density of interface states and gate leakage current. Post metallization annealing in forming gas for 40 min reduces interface state density by two orders while gate leakage current density is reduced by thrice. Post deposition annealing in N2O plasma and post metallization annealing in forming gas are observed to be effective passivation techniques improving the electrical characteristics of HfO2/SiC capacitors.

Dispersion corrected hartree-fock and density functional theory for organic crystal structure prediction.

Science.gov (United States)

Brandenburg, Jan Gerit; Grimme, Stefan

2014-01-01

We present and evaluate dispersion corrected Hartree-Fock (HF) and Density Functional Theory (DFT) based quantum chemical methods for organic crystal structure prediction. The necessity of correcting for missing long-range electron correlation, also known as van der Waals (vdW) interaction, is pointed out and some methodological issues such as inclusion of three-body dispersion terms are discussed. One of the most efficient and widely used methods is the semi-classical dispersion correction D3. Its applicability for the calculation of sublimation energies is investigated for the benchmark set X23 consisting of 23 small organic crystals. For PBE-D3 the mean absolute deviation (MAD) is below the estimated experimental uncertainty of 1.3 kcal/mol. For two larger π-systems, the equilibrium crystal geometry is investigated and very good agreement with experimental data is found. Since these calculations are carried out with huge plane-wave basis sets they are rather time consuming and routinely applicable only to systems with less than about 200 atoms in the unit cell. Aiming at crystal structure prediction, which involves screening of many structures, a pre-sorting with faster methods is mandatory. Small, atom-centered basis sets can speed up the computation significantly but they suffer greatly from basis set errors. We present the recently developed geometrical counterpoise correction gCP. It is a fast semi-empirical method which corrects for most of the inter- and intramolecular basis set superposition error. For HF calculations with nearly minimal basis sets, we additionally correct for short-range basis incompleteness. We combine all three terms in the HF-3c denoted scheme which performs very well for the X23 sublimation energies with an MAD of only 1.5 kcal/mol, which is close to the huge basis set DFT-D3 result.

Atomistic kinetic Monte Carlo study of atomic layer deposition derived from density functional theory.

Science.gov (United States)

Shirazi, Mahdi; Elliott, Simon D

2014-01-30

To describe the atomic layer deposition (ALD) reactions of HfO2 from Hf(N(CH3)2)4 and H2O, a three-dimensional on-lattice kinetic Monte-Carlo model is developed. In this model, all atomistic reaction pathways in density functional theory (DFT) are implemented as reaction events on the lattice. This contains all steps, from the early stage of adsorption of each ALD precursor, kinetics of the surface protons, interaction between the remaining precursors (steric effect), influence of remaining fragments on adsorption sites (blocking), densification of each ALD precursor, migration of each ALD precursors, and cooperation between the remaining precursors to adsorb H2O (cooperative effect). The essential chemistry of the ALD reactions depends on the local environment at the surface. The coordination number and a neighbor list are used to implement the dependencies. The validity and necessity of the proposed reaction pathways are statistically established at the mesoscale. The formation of one monolayer of precursor fragments is shown at the end of the metal pulse. Adsorption and dissociation of the H2O precursor onto that layer is described, leading to the delivery of oxygen and protons to the surface during the H2O pulse. Through these processes, the remaining precursor fragments desorb from the surface, leaving the surface with bulk-like and OH-terminated HfO2, ready for the next cycle. The migration of the low coordinated remaining precursor fragments is also proposed. This process introduces a slow reordering motion (crawling) at the mesoscale, leading to the smooth and conformal thin film that is characteristic of ALD. Copyright © 2013 Wiley Periodicals, Inc.

Microhardness evaluation alloys Hf-Si-B; Avaliacao de microdureza de ligas Hf-Si-B

Energy Technology Data Exchange (ETDEWEB)

Gigolotti, Joao Carlos Janio; Costa, Eliane Fernandes Brasil [Centro Universitario de Volta Redonda (UNIFOA), Volta Redonda, RJ (Brazil); Nunes, Carlos Angelo; Rocha, Elisa Gombio; Coelho, Gilberto Carvalho, E-mail: carlosjanio@uol.com.br, E-mail: eliane-costabrasi@hotmail.com, E-mail: cnunes@demar.eel.usp.br, E-mail: elisarocha@alunos.eel.usp.br, E-mail: coelho@demar.eel.usp.br [Universidade de Sao Paulo (USP), Lorena, SP (Brazil)

2014-08-15

The technological advance has generated increasing demand for materials that can be used under high temperature, what includes intermetallic MR-Si-B (MR = refractory metal) alloys with multiphase structures, that can also be applied in oxide environments. Thus, this work had for objective the micro hardness study of the Hf-Si-B system alloys, heat treated at 1600 deg C, in the Hf rich region. Hf-Si-B alloys had been produced with blades of Hf (min. 99.8%), Si (min. 99.998%) and B (min. 99.5%), in the voltaic arc furnace and heat treated at 1600 deg C under argon atmosphere. The relationship of the phases had been previously identified by X-ray diffraction and contrast in backscattered electron imaging mode. The alloys had their hardness analyzed by method Vickers (micro hardness) with load of 0.05 kgf and 0.2 kgf and application time of 20 s. The results, obtained from the arithmetic mean of measurements for each alloy on the heterogeneous region, showed a mean hardness of 11.08 GPA, with small coefficient of variation of 3.8%. The borides HfB2 (19.34 GPa) e HfB - 11.76 GPa, showed the hardness higher than the silicides Hf2Si (8.57 GPa), Hf5Si3 (9.63 GPa), Hf3Si2 (11.66 GPa), Hf5Si4 (10.00 GPa), HfSi (10.02 GPa) e HfSi2 (8.61 GPa). (author)

Mesocrystals luminescent BaZrHfO{sub 3} synthesized via hydrothermal process assisted by microwave

Energy Technology Data Exchange (ETDEWEB)

Fassbender, Rafael Uarth, E-mail: uarth.fisica@gmail.com

2016-07-01

Full text: The Barium Zirconate (BaZrO{sub 3}), is a ceramic oxide belonging to the functional group of perovskites (ABO{sub 3}), this compound can be doped with hafniun (Hf) in solid solution by microwave assisted hydrothermal method (MAH) radioluminescent increases their properties. This method allows to obtain barium zirconate at low temperature as 140 deg C and short times as 160 minutes. The choice of Hafnium (Hf) as a dopant is based on its similarity with Zirconium (Zr), another good reason for this choice is that the Hafnium has intrinsic luminescent characteristics. In general, radioluminescent materials have high density and high atomic mass (atomic number of Hafnium is 72), thereby facilitating the absorption of ionizing radiation to convert it into visible light, this characteristic is strongly dependent on the morphology and especially the electronic structure of (BaZrO{sub 3}). This work consisted in production of barium zirconate powders doped 1-2-4-8-16% (Hf) using (MAH) method. For the characterization of the powders was employed methods : a) X-ray diffraction, b) Raman Spectroscopy, c) Xanes, d) photoluminescence spectroscopy. After the electronic and structural characterization the powders were introduced in a polymeric resin (nylon-BZO), one new characterizations will be performed to validate the results obtained in the production of films to the results already obtained for the powders. We conclude so far, that the powders-doped with 16% Hf has an intense luminescent emission compared to the powders with less concentration of Hf. The small structural change that causes the Hf in (BZO) is considered as a secondary factory. (author)

Alternative separation of exchange and correlation energies in multi-configuration range-separated density-functional theory.

Science.gov (United States)

Stoyanova, Alexandrina; Teale, Andrew M; Toulouse, Julien; Helgaker, Trygve; Fromager, Emmanuel

2013-10-07

The alternative separation of exchange and correlation energies proposed by Toulouse et al. [Theor. Chem. Acc. 114, 305 (2005)] is explored in the context of multi-configuration range-separated density-functional theory. The new decomposition of the short-range exchange-correlation energy relies on the auxiliary long-range interacting wavefunction rather than the Kohn-Sham (KS) determinant. The advantage, relative to the traditional KS decomposition, is that the wavefunction part of the energy is now computed with the regular (fully interacting) Hamiltonian. One potential drawback is that, because of double counting, the wavefunction used to compute the energy cannot be obtained by minimizing the energy expression with respect to the wavefunction parameters. The problem is overcome by using short-range optimized effective potentials (OEPs). The resulting combination of OEP techniques with wavefunction theory has been investigated in this work, at the Hartree-Fock (HF) and multi-configuration self-consistent-field (MCSCF) levels. In the HF case, an analytical expression for the energy gradient has been derived and implemented. Calculations have been performed within the short-range local density approximation on H2, N2, Li2, and H2O. Significant improvements in binding energies are obtained with the new decomposition of the short-range energy. The importance of optimizing the short-range OEP at the MCSCF level when static correlation becomes significant has also been demonstrated for H2, using a finite-difference gradient. The implementation of the analytical gradient for MCSCF wavefunctions is currently in progress.

Multicomponent density functional theory embedding formulation

Energy Technology Data Exchange (ETDEWEB)

Culpitt, Tanner; Brorsen, Kurt R.; Pak, Michael V.; Hammes-Schiffer, Sharon, E-mail: shs3@illinois.edu [Department of Chemistry, University of Illinois at Urbana-Champaign, 600 South Mathews Ave, Urbana, Illinois 61801 (United States)

2016-07-28

Multicomponent density functional theory (DFT) methods have been developed to treat two types of particles, such as electrons and nuclei, quantum mechanically at the same level. In the nuclear-electronic orbital (NEO) approach, all electrons and select nuclei, typically key protons, are treated quantum mechanically. For multicomponent DFT methods developed within the NEO framework, electron-proton correlation functionals based on explicitly correlated wavefunctions have been designed and used in conjunction with well-established electronic exchange-correlation functionals. Herein a general theory for multicomponent embedded DFT is developed to enable the accurate treatment of larger systems. In the general theory, the total electronic density is separated into two subsystem densities, denoted as regular and special, and different electron-proton correlation functionals are used for these two electronic densities. In the specific implementation, the special electron density is defined in terms of spatially localized Kohn-Sham electronic orbitals, and electron-proton correlation is included only for the special electron density. The electron-proton correlation functional depends on only the special electron density and the proton density, whereas the electronic exchange-correlation functional depends on the total electronic density. This scheme includes the essential electron-proton correlation, which is a relatively local effect, as well as the electronic exchange-correlation for the entire system. This multicomponent DFT-in-DFT embedding theory is applied to the HCN and FHF{sup −} molecules in conjunction with two different electron-proton correlation functionals and three different electronic exchange-correlation functionals. The results illustrate that this approach provides qualitatively accurate nuclear densities in a computationally tractable manner. The general theory is also easily extended to other types of partitioning schemes for multicomponent systems.

Electrical properties of radio-frequency sputtered HfO{sub 2} thin films for advanced CMOS technology

Energy Technology Data Exchange (ETDEWEB)

Sarkar, Pranab Kumar; Roy, Asim, E-mail: 28.asim@gmail.com [Department of Physics, National Institute of Technology Silchar, Silchar-788010, Assam, India Phone: +91-3842-224879 (India)

2015-08-28

The Hafnium oxide (HfO{sub 2}) high-k thin films have been deposited by radio frequency (rf) sputtering technique on p-type Si (100) substrate. The thickness, composition and phases of films in relation to annealing temperatures have been investigated by using cross sectional FE-SEM (Field Emission Scanning Electron Microscope) and grazing incidence x-ray diffraction (GI-XRD), respectively. GI-XRD analysis revealed that at annealing temperatures of 350°C, films phases change to crystalline from amorphous. The capacitance-voltage (C-V) and current-voltage (I-V) characteristics of the annealed HfO{sub 2} film have been studied employing Al/HfO{sub 2}/p-Si metal–oxide–semiconductor (MOS) structures. The electrical properties such as dielectric constant, interface trap density and leakage current density have been also extracted from C-V and I-V Measurements. The value of dielectric constant, interface trap density and leakage current density of annealed HfO{sub 2} film is obtained as 23,7.57×1011eV{sup −1} cm{sup −2} and 2.7×10{sup −5} Acm{sup −2}, respectively. In this work we also reported the influence of post deposition annealing onto the trapping properties of hafnium oxide and optimized conditions under which no charge trapping is observed into the dielectric stack.

Effect of ozone treatment on the optical and electrical properties of HfSiO thin films

International Nuclear Information System (INIS)

Geng, Yang; Yang, Wen; Zhu, Shang-Bin; Zhang, Yuan; Sun, Qing-Qing; Lu, Hong-Liang; Zhang, David Wei

2014-01-01

The effect of room temperature ozone oxidation treatment on thin HfSiO film grown by atomic layer deposition (ALD) has been investigated. The optical and electrical properties with different post-ozone oxidation time were characterized. The evolution of ozone interacting with HfSiO films was clearly illuminated. Ozone can repair the lossy chemical bonds and vacancies, resulting in the improvement of packing density and polarizability of HfSiO films. With more ozone entering the HfSiO films, the refractive index, dielectric constant, and interfacial properties can be greatly upgraded. Furthermore, the frequency dispersion of ALD-HfSiO film can be improved after O 3 treatment time for 8 min. (orig.)

Improvement on the electrical characteristics of Pd/HfO{sub 2}/6H-SiC MIS capacitors using post deposition annealing and post metallization annealing

Energy Technology Data Exchange (ETDEWEB)

Esakky, Papanasam, E-mail: papanasamte@gmail.com; Kailath, Binsu J

2017-08-15

Highlights: • Post deposition annealing (PDA) and post metallization annealing (PMA) on the electrical characteristics of Pd/HfO{sub 2}/6H-SiC MIS capacitors. • Post deposition N{sub 2}O plasma annealing inhibits crystallization of HfO{sub 2} during high temperature annealing. • Plasma annealing followed by RTA in N{sub 2} results in formation of hafnium silicate at the HfO{sub 2}-SiC interface. • PDA reduces interface state density (D{sub it}) and gate leakage current density (J{sub g}) by order. • PMA in forming gas for 40 min results in better passivation and reduces D{sub it} by two orders and J{sub g} by thrice. - Abstract: HfO{sub 2} as a gate dielectric enables high electric field operation of SiC MIS structure and as gas sensor HfO{sub 2}/SiC capacitors offer higher sensitivity than SiO{sub 2}/SiC capacitors. The issue of higher density of oxygen vacancies and associated higher leakage current necessitates better passivation of HfO{sub 2}/SiC interface. Effect of post deposition annealing in N{sub 2}O plasma and post metallization annealing in forming gas on the structural and electrical characteristics of Pd/HfO{sub 2}/SiC MIS capacitors are reported in this work. N{sub 2}O plasma annealing suppresses crystallization during high temperature annealing thereby improving the thermal stability and plasma annealing followed by rapid thermal annealing in N{sub 2} result in formation of Hf silicate at the HfO{sub 2}/SiC interface resulting in order of magnitude lower density of interface states and gate leakage current. Post metallization annealing in forming gas for 40 min reduces interface state density by two orders while gate leakage current density is reduced by thrice. Post deposition annealing in N{sub 2}O plasma and post metallization annealing in forming gas are observed to be effective passivation techniques improving the electrical characteristics of HfO{sub 2}/SiC capacitors.

HF propagation results from the Metal Oxide Space Cloud (MOSC) experiment

Science.gov (United States)

Joshi, Dev; Groves, Keith M.; McNeil, William; Carrano, Charles; Caton, Ronald G.; Parris, Richard T.; Pederson, Todd R.; Cannon, Paul S.; Angling, Matthew; Jackson-Booth, Natasha

2017-06-01

With support from the NASA sounding rocket program, the Air Force Research Laboratory launched two sounding rockets in the Kwajalein Atoll, Marshall Islands in May 2013 known as the Metal Oxide Space Cloud experiment. The rockets released samarium metal vapor at preselected altitudes in the lower F region that ionized forming a plasma cloud. Data from Advanced Research Project Agency Long-range Tracking and Identification Radar incoherent scatter radar and high-frequency (HF) radio links have been analyzed to understand the impacts of the artificial ionization on radio wave propagation. The HF radio wave ray-tracing toolbox PHaRLAP along with ionospheric models constrained by electron density profiles measured with the ALTAIR radar have been used to successfully model the effects of the cloud on HF propagation. Up to three new propagation paths were created by the artificial plasma injections. Observations and modeling confirm that the small amounts of ionized material injected in the lower F region resulted in significant changes to the natural HF propagation environment.

Magnetic fields and density functional theory

Energy Technology Data Exchange (ETDEWEB)

Salsbury Jr., Freddie [Univ. of California, Berkeley, CA (United States)

1999-02-01

A major focus of this dissertation is the development of functionals for the magnetic susceptibility and the chemical shielding within the context of magnetic field density functional theory (BDFT). These functionals depend on the electron density in the absence of the field, which is unlike any other treatment of these responses. There have been several advances made within this theory. The first of which is the development of local density functionals for chemical shieldings and magnetic susceptibilities. There are the first such functionals ever proposed. These parameters have been studied by constructing functionals for the current density and then using the Biot-Savart equations to obtain the responses. In order to examine the advantages and disadvantages of the local functionals, they were tested numerically on some small molecules.

Magnetic fields and density functional theory

International Nuclear Information System (INIS)

Salsbury, Freddie Jr.

1999-01-01

A major focus of this dissertation is the development of functionals for the magnetic susceptibility and the chemical shielding within the context of magnetic field density functional theory (BDFT). These functionals depend on the electron density in the absence of the field, which is unlike any other treatment of these responses. There have been several advances made within this theory. The first of which is the development of local density functionals for chemical shieldings and magnetic susceptibilities. There are the first such functionals ever proposed. These parameters have been studied by constructing functionals for the current density and then using the Biot-Savart equations to obtain the responses. In order to examine the advantages and disadvantages of the local functionals, they were tested numerically on some small molecules

Temporal evolution of the HF-enhanced plasma line in sporadic E

International Nuclear Information System (INIS)

Djuth, F.T.; Gonzales, C.A.

1988-01-01

The high-power, high-frequency (HF) facility at Arecibo, Puerto Rico, has been used to study the excitation of Langmuir waves in mid-latitude sporadic E. Measurements of the temporal evolution of so-called HF-enhanced plasma line (HFPL) were made using the Arecibo 430-MHz radar. After HF turn-on in the plasma the HFPL exhibits a rapid growth phase followed by a quick overshoot. During periods of strong HFPL excitation the e-folding growth time of the HFPL power is typically approx-lt 20 μs, and the total overshoot period is ∼1 ms. On the basis of the current observations, mode conversion of the HF wave into Langmuir waves near HF reflection appears to be a promising mechanism for the production of Langmuir waves in sporadic E. Caviton formation at the critical layer is expected to accompany this process, and there is some evidence that the 430-MHz radar is probing the plasma in a region where density cavities of this nature form. While no specific explanation is offered for the HFPL overshoot, it appears that this phenomenon is fundamental to the Langmuir wave excitation process

Density dependence of the nuclear energy-density functional

Science.gov (United States)

Papakonstantinou, Panagiota; Park, Tae-Sun; Lim, Yeunhwan; Hyun, Chang Ho

2018-01-01

Background: The explicit density dependence in the coupling coefficients entering the nonrelativistic nuclear energy-density functional (EDF) is understood to encode effects of three-nucleon forces and dynamical correlations. The necessity for the density-dependent coupling coefficients to assume the form of a preferably small fractional power of the density ρ is empirical and the power is often chosen arbitrarily. Consequently, precision-oriented parametrizations risk overfitting in the regime of saturation and extrapolations in dilute or dense matter may lose predictive power. Purpose: Beginning with the observation that the Fermi momentum kF, i.e., the cubic root of the density, is a key variable in the description of Fermi systems, we first wish to examine if a power hierarchy in a kF expansion can be inferred from the properties of homogeneous matter in a domain of densities, which is relevant for nuclear structure and neutron stars. For subsequent applications we want to determine a functional that is of good quality but not overtrained. Method: For the EDF, we fit systematically polynomial and other functions of ρ1 /3 to existing microscopic, variational calculations of the energy of symmetric and pure neutron matter (pseudodata) and analyze the behavior of the fits. We select a form and a set of parameters, which we found robust, and examine the parameters' naturalness and the quality of resulting extrapolations. Results: A statistical analysis confirms that low-order terms such as ρ1 /3 and ρ2 /3 are the most relevant ones in the nuclear EDF beyond lowest order. It also hints at a different power hierarchy for symmetric vs. pure neutron matter, supporting the need for more than one density-dependent term in nonrelativistic EDFs. The functional we propose easily accommodates known or adopted properties of nuclear matter near saturation. More importantly, upon extrapolation to dilute or asymmetric matter, it reproduces a range of existing microscopic

HF/DF chemical labs

International Nuclear Information System (INIS)

Meinzer, R.A.

1987-01-01

This paper provides the essential details to understand and design HF/DF and related types of chemical lasers. The basic operation of the HF/DF chemical laser is described. The details of the excitation chemistry are presented and the pertinent laser physics is described. A description of the various laser components is given and the analytical models for the HF/DF chemical laser are discussed. A brief description of the chain reaction HF/DF chemical laser is offered

HF laser

International Nuclear Information System (INIS)

Suzuki, Kazuya; Iwasaki, Matae

1977-01-01

A review is made of the research and development of HF chemical laser and its related work. Many gaseous compounds are used as laser media successfully; reaction kinetics and technological problems are described. The hybrid chemical laser of HF-CO 2 system and the topics related to the isotope separation are also included. (auth.)

Density-functional theory for internal magnetic fields

Science.gov (United States)

Tellgren, Erik I.

2018-01-01

A density-functional theory is developed based on the Maxwell-Schrödinger equation with an internal magnetic field in addition to the external electromagnetic potentials. The basic variables of this theory are the electron density and the total magnetic field, which can equivalently be represented as a physical current density. Hence, the theory can be regarded as a physical current density-functional theory and an alternative to the paramagnetic current density-functional theory due to Vignale and Rasolt. The energy functional has strong enough convexity properties to allow a formulation that generalizes Lieb's convex analysis formulation of standard density-functional theory. Several variational principles as well as a Hohenberg-Kohn-like mapping between potentials and ground-state densities follow from the underlying convex structure. Moreover, the energy functional can be regarded as the result of a standard approximation technique (Moreau-Yosida regularization) applied to the conventional Schrödinger ground-state energy, which imposes limits on the maximum curvature of the energy (with respect to the magnetic field) and enables construction of a (Fréchet) differentiable universal density functional.

Anorexia, functional capacity, and clinical outcome in patients with chronic heart failure: results from the Studies Investigating Co‐morbidities Aggravating Heart Failure (SICA‐HF)

Science.gov (United States)

Saitoh, Masakazu; dos Santos, Marcelo R.; Emami, Amir; Ishida, Junichi; Ebner, Nicole; Valentova, Miroslava; Bekfani, Tarek; Sandek, Anja; Lainscak, Mitja; Doehner, Wolfram; Anker, Stefan D.

2017-01-01

Abstract Aims We aimed to assess determinants of anorexia, that is loss of appetite in patients with heart failure (HF) and aimed to further elucidate the association between anorexia, functional capacity, and outcomes in affected patients. Methods and results We assessed anorexia status among 166 patients with HF (25 female, 66 ± 12 years) who participated in the Studies Investigating Co‐morbidities Aggravating HF. Anorexia was assessed by a 6‐point Likert scale (ranging from 0 to 5), wherein values ≥1 indicate anorexia. Functional capacity was assessed as peak oxygen uptake (peak VO2), 6 min walk test, and short physical performance battery test. A total of 57 patients (34%) reported any anorexia, and these patients showed lower values of peak VO2, 6 min walk distance, and short physical performance battery score (all P anorexia. A total of 22 patients (13%) died during a mean follow‐up of 22.5 ± 5.1 months. Kaplan‐Meier curves for cumulative survival showed that those patients with anorexia presented higher mortality (Log‐rank test P = 0.03). Conclusions Inflammation, use of loop diuretics, and cachexia are associated with an increased likelihood of anorexia in patients with HF, and patients with anorexia showed impaired functional capacity and poor outcomes. PMID:28960880

Density-density functionals and effective potentials in many-body electronic structure calculations

International Nuclear Information System (INIS)

Reboredo, Fernando A.; Kent, Paul R.

2008-01-01

We demonstrate the existence of different density-density functionals designed to retain selected properties of the many-body ground state in a non-interacting solution starting from the standard density functional theory ground state. We focus on diffusion quantum Monte Carlo applications that require trial wave functions with optimal Fermion nodes. The theory is extensible and can be used to understand current practices in several electronic structure methods within a generalized density functional framework. The theory justifies and stimulates the search of optimal empirical density functionals and effective potentials for accurate calculations of the properties of real materials, but also cautions on the limits of their applicability. The concepts are tested and validated with a near-analytic model.

Ground state hydrogen conformations and vibrational analysis of 1,2-dihdroxyanthraquinone (alizarin) molecule by AB initio Hartree-Fock and density functional theory calculations

International Nuclear Information System (INIS)

Delta, E.; Ucun, F.; Saglam, A.

2010-01-01

The ground state hydrogen conformations of 1,2-dihydroxyanthraquinone (alizarin) molecule have been investigated using ab initio Hartree-Fock (HF) and density functional theory (B3LYP) methods with 6-31G(d,p) basis set. The calculations indicate that the compound in the ground state exist with the doubly bonded O atom linked intra molecularly by the two hydrogen bonds. The vibrational analyses of the ground state conformation of the compound were also made and its optimized geometry parameters were given.

Excited-state density functional theory

International Nuclear Information System (INIS)

Harbola, Manoj K; Hemanadhan, M; Shamim, Md; Samal, P

2012-01-01

Starting with a brief introduction to excited-state density functional theory, we present our method of constructing modified local density approximated (MLDA) energy functionals for the excited states. We show that these functionals give accurate results for kinetic energy and exchange energy compared to the ground state LDA functionals. Further, with the inclusion of GGA correction, highly accurate total energies for excited states are obtained. We conclude with a brief discussion on the further direction of research that include the construction of correlation energy functional and exchange potential for excited states.

Evaluation of the effect of prepulses on HF laser-target interactions

International Nuclear Information System (INIS)

Matzen, M.K.

1979-06-01

We have assessed the effect of multinanosecond, low-power-density prepulses on the interaction of multinanosecond, 10 14 W/cm 2 , approx. 3 -μm HF laser pulses with slab targets. The emphasis is on analyzing absorption and x-ray conversion efficiency. A survey of previous experiments gives no evidence that these prepulses will affect the total absorption. However, prepulses have been observed to cause qualitative changes in both the x-ray spectrum and conversion efficiency. Numerical simulations indicate that the laser-target interaction is effectively insensitive to low-power-density prepulses. These studies imply that basic laser-target experiments with multiplexed, HF laser pulses will provide an important characterization of the interaction of long pulse, multi-line, approx. 3 μm radiation with targets. Future wavelength comparison experiments will require prepulse suppression or target isolation

Spectral function from Reduced Density Matrix Functional Theory

Science.gov (United States)

Romaniello, Pina; di Sabatino, Stefano; Berger, Jan A.; Reining, Lucia

2015-03-01

In this work we focus on the calculation of the spectral function, which determines, for example, photoemission spectra, from reduced density matrix functional theory. Starting from its definition in terms of the one-body Green's function we derive an expression for the spectral function that depends on the natural occupation numbers and on an effective energy which accounts for all the charged excitations. This effective energy depends on the two-body as well as higher-order density matrices. Various approximations to this expression are explored by using the exactly solvable Hubbard chains.

Ground-state densities from the Rayleigh-Ritz variation principle and from density-functional theory.

Science.gov (United States)

Kvaal, Simen; Helgaker, Trygve

2015-11-14

The relationship between the densities of ground-state wave functions (i.e., the minimizers of the Rayleigh-Ritz variation principle) and the ground-state densities in density-functional theory (i.e., the minimizers of the Hohenberg-Kohn variation principle) is studied within the framework of convex conjugation, in a generic setting covering molecular systems, solid-state systems, and more. Having introduced admissible density functionals as functionals that produce the exact ground-state energy for a given external potential by minimizing over densities in the Hohenberg-Kohn variation principle, necessary and sufficient conditions on such functionals are established to ensure that the Rayleigh-Ritz ground-state densities and the Hohenberg-Kohn ground-state densities are identical. We apply the results to molecular systems in the Born-Oppenheimer approximation. For any given potential v ∈ L(3/2)(ℝ(3)) + L(∞)(ℝ(3)), we establish a one-to-one correspondence between the mixed ground-state densities of the Rayleigh-Ritz variation principle and the mixed ground-state densities of the Hohenberg-Kohn variation principle when the Lieb density-matrix constrained-search universal density functional is taken as the admissible functional. A similar one-to-one correspondence is established between the pure ground-state densities of the Rayleigh-Ritz variation principle and the pure ground-state densities obtained using the Hohenberg-Kohn variation principle with the Levy-Lieb pure-state constrained-search functional. In other words, all physical ground-state densities (pure or mixed) are recovered with these functionals and no false densities (i.e., minimizing densities that are not physical) exist. The importance of topology (i.e., choice of Banach space of densities and potentials) is emphasized and illustrated. The relevance of these results for current-density-functional theory is examined.

SEMICONDUCTOR TECHNOLOGY: Wet etching characteristics of a HfSiON high-k dielectric in HF-based solutions

Science.gov (United States)

Yongliang, Li; Qiuxia, Xu

2010-03-01

The wet etching properties of a HfSiON high-k dielectric in HF-based solutions are investigated. HF-based solutions are the most promising wet chemistries for the removal of HfSiON, and etch selectivity of HF-based solutions can be improved by the addition of an acid and/or an alcohol to the HF solution. Due to densification during annealing, the etch rate of HfSiON annealed at 900 °C for 30 s is significantly reduced compared with as-deposited HfSiON in HF-based solutions. After the HfSiON film has been completely removed by HF-based solutions, it is not possible to etch the interfacial layer and the etched surface does not have a hydrophobic nature, since N diffuses to the interface layer or Si substrate formation of Si-N bonds that dissolves very slowly in HF-based solutions. Existing Si-N bonds at the interface between the new high-k dielectric deposit and the Si substrate may degrade the carrier mobility due to Coulomb scattering. In addition, we show that N2 plasma treatment before wet etching is not very effective in increasing the wet etch rate for a thin HfSiON film in our case.

Theoretical prediction of ion conductivity in solid state HfO2

Science.gov (United States)

Zhang, Wei; Chen, Wen-Zhou; Sun, Jiu-Yu; Jiang, Zhen-Yi

2013-01-01

A theoretical prediction of ion conductivity for solid state HfO2 is carried out in analogy to ZrO2 based on the density functional calculation. Geometric and electronic structures of pure bulks exhibit similarity for the two materials. Negative formation enthalpy and negative vacancy formation energy are found for YSH (yttria-stabilized hafnia) and YSZ (yttria-stabilized zirconia), suggesting the stability of both materials. Low activation energies (below 0.7 eV) of diffusion are found in both materials, and YSH's is a little higher than that of YSZ. In addition, for both HfO2 and ZrO2, the supercells with native oxygen vacancies are also studied. The so-called defect states are observed in the supercells with neutral and +1 charge native vacancy but not in the +2 charge one. It can give an explanation to the relatively lower activation energies of yttria-doped oxides and +2 charge vacancy supercells. A brief discussion is presented to explain the different YSH ion conductivities in the experiment and obtained by us, and we attribute this to the different ion vibrations at different temperatures.

HF-laser program

International Nuclear Information System (INIS)

Anon.

1978-01-01

Sandia's HF-laser program for FY 77 and FY 78 was revised in June 1977 in order to meet several new program milestones. Research progress is reported on: objective of HF oscillator-amplifier studies using H 2 -F 2 gas mixtures; characteristics of large-volume oscillator using H 2 -F 2 mixtures; characteristics of large-volume amplifier using H 2 -F 2 mixtures; experimental results of the oscillator-amplifier study; objective of high-quality discharge-initiated SF 6 -HI oscillator-preamplifier system; pin-discharge-initiated oscillator and first beam expander; fast-discharge-initiated preamplifiers; reflecting beam expanders for oscillator-preamplifier system; beam quality of discharge-initiated oscillator-preamplifier system; short pulse option for discharge initiated SF 6 -HI system; H 2 -F 2 electron-beam-initiated oscillator-preamplifier system; chamber for HF-laser focusing experiments; computer study of parasitic oscillations in HF amplifiers and oscillators; kinetics upgrade of HF-laser code; repetitivey ignited flowing H 2 -F 2 -O 2 mixtures; spontaneous detonations in multiatmosphere H 2 -F 2 -O 2 mixtures; high-pressure H 2 -F 2 laser studies; and time sequenced energy extraction on the high xenon laser

Evolution of E 2 transition strength in deformed hafnium isotopes from new measurements on 172Hf,174Hf, and 176Hf

Science.gov (United States)

Rudigier, M.; Nomura, K.; Dannhoff, M.; Gerst, R.-B.; Jolie, J.; Saed-Samii, N.; Stegemann, S.; Régis, J.-M.; Robledo, L. M.; Rodríguez-Guzmán, R.; Blazhev, A.; Fransen, Ch.; Warr, N.; Zell, K. O.

2015-04-01

Background: The available data for E 2 transition strengths in the region between neutron-deficient hafnium and platinum isotopes are far from complete. More and precise data are needed to enhance the picture of structure evolution in this region and to test state-of-the-art nuclear models. In a simple model, the maximum collectivity is expected at the middle of the major shell. However, for actual nuclei, particularly in heavy-mass regions, which should be highly complex, this picture may no longer be the case, and one should use a more realistic nuclear-structure model. We address this point by studying the spectroscopy of Hf as a representative case. Purpose: We remeasure the 21+ half-lives of 172,174,176Hf, for which there is some disagreement in the literature. The main goal is to measure, for the first time, the half-lives of higher-lying states of the rotational band. The new results are compared to a theoretical calculation for absolute transition strengths. Method: The half-lives were measured using γ -γ and conversion-electron-γ delayed coincidences with the fast timing method. For the determination of half-lives in the picosecond region, the generalized centroid difference method was applied. For the theoretical calculation of the spectroscopic properties, the interacting boson model is employed, whose Hamiltonian is determined based on microscopic energy-density functional calculations. Results: The measured 21+ half-lives disagree with results from earlier γ -γ fast timing measurements, but are in agreement with data from Coulomb excitation experiments and other methods. Half-lives of the 41+ and 61+ states were measured, as well as a lower limit for the 81+ states. Conclusions: This work shows the importance of a mass-dependent effective boson charge in the interacting boson model for the description of E 2 transition rates in chains of nuclei. It encourages further studies of the microscopic origin of this mass dependence. New experimental

Determination of the rate of HF hydration and the effects of HF on moisture condensation

International Nuclear Information System (INIS)

McCulla, W.H.

1982-01-01

There were four basic questions addressed in this report that relate to the HF interaction in the environment. As to whether HF hydrates in the vapor phase and what the rate of that hydration is, there seems ample evidence that HF hydrates readily in the vapor phase and the rate of that hydration is very fast, i.e., dHF/dt greater than or equal to 25 torr sec -1 . Concerning under what conditions condensation of the hydrate will occur and whether a third body is required for condensation, it was found that HF does effect the dew point or condensation of water and data was presented indicating the extent of that effect. It was also determined that condensation will occur without a third body present. Thus, in attempting to model an HF release for the Safety Analysis Report the hydration of HF and the subsequent heat released may be treated as occurring instantaneously; but the ultimate disposition of the HF will be strongly dependent upon the environmental conditions at the time of the release

Determination of the rate of HF hydration and the effects of HF on moisture condensation

Energy Technology Data Exchange (ETDEWEB)

McCulla, W H

1982-04-30

There were four basic questions addressed in this report that relate to the HF interaction in the environment. As to whether HF hydrates in the vapor phase and what the rate of that hydration is, there seems ample evidence that HF hydrates readily in the vapor phase and the rate of that hydration is very fast, i.e., dHF/dt greater than or equal to 25 torr sec/sup -1/. Concerning under what conditions condensation of the hydrate will occur and whether a third body is required for condensation, it was found that HF does effect the dew point or condensation of water and data was presented indicating the extent of that effect. It was also determined that condensation will occur without a third body present. Thus, in attempting to model an HF release for the Safety Analysis Report the hydration of HF and the subsequent heat released may be treated as occurring instantaneously; but the ultimate disposition of the HF will be strongly dependent upon the environmental conditions at the time of the release.

High-K rotational bands in {sup 174}Hf and {sup 175}Hf

Energy Technology Data Exchange (ETDEWEB)

Gjoerup, N L; Sletten, G [The Niels Bohr Institute, Roskilbe (Denmark); Walker, P M [Surrey Univ., Guildford (United Kingdom). Dept. of Physics; Bentley, M A [Daresbury Lab. (United Kingdom); Cullen, D M; Sharpey-Schafer, J F; Fallon, P; Smith, G [Liverpool Univ. (United Kingdom). Oliver Lodge Lab.

1992-08-01

High sensitivity experiments with {sup 48}Ca, {sup 18}O and {sup 9}Be induced reactions using the ESSA-30, TESSA-3 and NORDBALL arrays have provided extensive new information on the high spin level structures of {sup 174}Hf and {sup 175}Hf. During the series of experiments, several new bands have been found and most known bands have been extended considerably. Spin and excitation energy ranges for {sup 174}Hf are now {approx} 35 {Dirac_h} and {approx} 13 MeV, respectively, and for {sup 175}Hf ranges are {approx} 30 {Dirac_h} and {approx} 7 MeV. respectively. Several new high-K structures have been found in {sup 174}Hf and the structure of these and the already known high-K bands in both nuclei together with the new Tilted Axis Cranking approach might explain the small K-hindrances observed for K-isomers in this region. (author). 8 refs., 2 figs.

First-principles study of lattice thermal conductivity in ZrTe5 and HfTe5

Science.gov (United States)

Wang, Cong; Wang, Haifeng; Chen, Y. B.; Yao, Shu-Hua; Zhou, Jian

2018-05-01

Recently, the layered transition-metal pentatellurides ZrTe5 and HfTe5 have attracted increasing attention because of their interesting topological electronic properties. Nevertheless, some of their other good physical properties seem to be ignored now. Actually, both ZrTe5 and HfTe5 have high electric conductivities (>105 Ω-1 m-1) and Seebeck coefficients (> 100 μV/K) at room temperature, thus making them promising thermoelectric materials. However, the disadvantage is that the thermal conductivities of the two materials are relatively high according to the few available experiments; meanwhile, the detailed mechanism of the intrinsic thermal conductivity has not been studied yet. Based on the density functional theory and the Boltzmann transport theory, we present here the theoretical study of the intrinsic lattice thermal conductivities of ZrTe5 and HfTe5, which are found to be in the range of 5-8 W/mṡK at room temperature and well consistent with the experimental results. We also find that the thermal conductivities of the two materials are anisotropic, which are mainly caused by their anisotropic crystal structures. Based on the detailed analysis, we proposed that the thermal conductivities of the two materials could possibly be reduced by different kinds of structural engineering at the atomic and mesoscopic scales, such as alloying, doping, nano-structuring, and polycrystalline structuring, which could make ZrTe5 and HfTe5 good thermoelectric materials for room temperature thermoelectric applications.

Single-particle energies and density of states in density functional theory

Science.gov (United States)

van Aggelen, H.; Chan, G. K.-L.

2015-07-01

Time-dependent density functional theory (TD-DFT) is commonly used as the foundation to obtain neutral excited states and transition weights in DFT, but does not allow direct access to density of states and single-particle energies, i.e. ionisation energies and electron affinities. Here we show that by extending TD-DFT to a superfluid formulation, which involves operators that break particle-number symmetry, we can obtain the density of states and single-particle energies from the poles of an appropriate superfluid response function. The standard Kohn- Sham eigenvalues emerge as the adiabatic limit of the superfluid response under the assumption that the exchange- correlation functional has no dependence on the superfluid density. The Kohn- Sham eigenvalues can thus be interpreted as approximations to the ionisation energies and electron affinities. Beyond this approximation, the formalism provides an incentive for creating a new class of density functionals specifically targeted at accurate single-particle eigenvalues and bandgaps.

HfO2 and SiO2 as barriers in magnetic tunneling junctions

Science.gov (United States)

Shukla, Gokaran; Archer, Thomas; Sanvito, Stefano

2017-05-01

SiO2 and HfO2 are both high-k, wide-gap semiconductors, currently used in the microelectronic industry as gate barriers. Here we investigate whether the same materials can be employed to make magnetic tunnel junctions, which in principle can be amenable for integration in conventional Si technology. By using a combination of density functional theory and the nonequilibrium Green's functions method for quantum transport we have studied the transport properties of Co [0001 ] /SiO2[001 ] /Co [0001 ] and Fe [001 ] /HfO2[001 ] /Fe [001 ] junctions. In both cases we found a quite large magnetoresistance, which is explained through the analysis of the real band structure of the magnets and the complex one of the insulator. We find that there is no symmetry spin filtering for the Co-based junction since the high transmission Δ2' band crosses the Fermi level, EF, for both spin directions. However, the fact that Co is a strong ferromagnet makes the orbital contribution to the two Δ2' spin subbands different, yielding magnetoresistance. In contrast for the Fe-based junction symmetry filtering is active for an energy window spanning between the Fermi level and 1 eV below EF, with Δ1 symmetry contributing to the transmission.

Density of states functions for photonic crystals

International Nuclear Information System (INIS)

McPhedran, R.C.; McOrist, J.; Sterke, C.M. de; Nicorovici, N.A.; Botten, L.C.; Asatryan, A.A.

2004-01-01

We discuss density of states functions for photonic crystals, in the context of the two-dimensional problem for arrays of cylinders of arbitrary cross section. We introduce the mutual density of states (MDOS), and show that this function can be used to calculate both the local density of states (LDOS), which gives position information for emission of radiation from photonic crystals, and the spectral density of states (SDOS), which gives angular information. We establish the connection between MDOS, LDOS, SDOS and the conventional density of states, which depends only on frequency. We relate all four functions to the band structure and propagating states within the crystal, and give numerical examples of the relation between band structure and density of states functions

Beta decomposition processes in Hf-rich Hf--Nb alloys

International Nuclear Information System (INIS)

Jones, W.B.; Taggart, R.; Polonis, D.H.

1978-01-01

The decomposition of the bcc β-phase by both athermal and isothermal processes has been investigated in Hf-rich Hf--Nb alloys. An all β-phase structure is retained in chill-cast alloys containing 30 to 50 at.% Nb (Cb), although electron diffraction streaking effects and the behavior of the temperature coefficient of electrical resistivity indicate the presence of a bcc lattice instability similar to that reported in solute lean Ti and Zr alloys. Aging a Hf 0 . 65 Nb 0 . 35 alloy at 400 and 600 0 C resulted in the direct precipitation of a fine dispersion of α-phase needles; this morphology differs from the discs of transition α (α/sub t/) which Carpenter et al observed in Nb-rich Nb 0 . 68 Hf 0 . 32 . During continued aging, the needles grow selectively to form colonies or groups of needles in which both the individual needles and the groups of needles have major axes aligned along (110)/sub β/ type directions. The initial α-phase particles exhibit the Burgers orientation relationship with the parent matrix; continued aging changes the electron diffraction patterns in a way that is similar to that observed in aged Ti--Mo and Ti--Mo--Al alloys where they were attributed to the α-phase having a different crystallographic relationship to the β-phase (Type 2 α-phase). The observed changes in the electron diffraction patterns of aged Hf 0 . 65 Nb 0 . 35 cannot be described as resulting from strained Burgers α-phase

Nonlocal kinetic-energy-density functionals

International Nuclear Information System (INIS)

Garcia-Gonzalez, P.; Alvarellos, J.E.; Chacon, E.

1996-01-01

In this paper we present nonlocal kinetic-energy functionals T[n] within the average density approximation (ADA) framework, which do not require any extra input when applied to any electron system and recover the exact kinetic energy and the linear response function of a homogeneous system. In contrast with previous ADA functionals, these present good behavior of the long-range tail of the exact weight function. The averaging procedure for the kinetic functional (averaging the Fermi momentum of the electron gas, instead of averaging the electron density) leads to a functional without numerical difficulties in the calculation of extended systems, and it gives excellent results when applied to atoms and jellium surfaces. copyright 1996 The American Physical Society

Charge storage and tunneling mechanism of Ni nanocrystals embedded HfOx film

Science.gov (United States)

Zhu, H. X.; Zhang, T.; Wang, R. X.; Zhang, Y. Y.; Li, L. T.; Qiu, X. Y.

2016-05-01

A nano-floating gate memory structure based on Ni nanocrystals (NCs) embedded HfOx film is deposited by means of radio-frequency magnetron sputtering. Microstructure investigations reveal that self-organized Ni-NCs with diameters of 4-8 nm are well dispersed in amorphous HfOx matrix. Pt/Ni-NCs embedded HfOx/Si/Ag capacitor structures exhibit voltage-dependent capacitance-voltage hysteresis, and a maximum flat-band voltage shift of 1.5 V, corresponding to a charge storage density of 6.0 × 1012 electrons/cm2, is achieved. These capacitor memory cells exhibit good endurance characteristic up to 4 × 104 cycles and excellent retention performance of 105 s, fulfilling the requirements of next generation non-volatile memory devices. Schottky tunneling is proven to be responsible for electrons tunneling in these capacitors.

HF Radar observations of the Dardanelles outflow current in North Eastern Aegean using validated WERA HF radar data

Directory of Open Access Journals (Sweden)

Z. KOKKINI

2014-12-01

Full Text Available A two-site WERA HF radar station was installed in November 2009 at the eastern coast of Lemnos Island in North Aegean Sea, aiming to monitor the surface inflow of Black Sea waters exiting from the Dardanelles Strait, as well as to constitute a coastal management tool for incidents of oil-pollution or save-and-rescue operations. Strong interference by foreign transmissions is a source of noise deteriorating the quality of the backscattered signal, thus significantly reducing the HF radar’s effective data return rate. In order to ameliorate this problem, further quality-control and data gap interpolating procedures have been developed and applied, to be used in addition to the procedures incorporated and used by the manufacturer’s signal processing software. The second-level processing involves traditional despiking in the temporal domain, preceding Empirical Orthogonal Function analysis. The latter is used not only to filter high-frequency noise but also to fill data gaps in time and space. The data reconstruction procedure has been assessed via comparison of (a HF radial with CODE-type drifter radial velocities as well as (b HF-derived virtual drifter tracks with actual drifter tracks. The main circulation features and their variability, as revealed by the reconstructed fields, are presented.

Effects of nitrogen incorporation in HfO(2) grown on InP by atomic layer deposition: an evolution in structural, chemical, and electrical characteristics.

Science.gov (United States)

Kang, Yu-Seon; Kim, Dae-Kyoung; Kang, Hang-Kyu; Jeong, Kwang-Sik; Cho, Mann-Ho; Ko, Dae-Hong; Kim, Hyoungsub; Seo, Jung-Hye; Kim, Dong-Chan

2014-03-26

We investigated the effects of postnitridation on the structural characteristics and interfacial reactions of HfO2 thin films grown on InP by atomic layer deposition (ALD) as a function of film thickness. By postdeposition annealing under NH3 vapor (PDN) at 600 °C, an InN layer formed at the HfO2/InP interface, and ionized NHx was incorporated in the HfO2 film. We demonstrate that structural changes resulting from nitridation of HfO2/InP depend on the film thickness (i.e., a single-crystal interfacial layer of h-InN formed at thin (2 nm) HfO2/InP interfaces, whereas an amorphous InN layer formed at thick (>6 nm) HfO2/InP interfaces). Consequently, the tetragonal structure of HfO2 transformed into a mixture structure of tetragonal and monoclinic because the interfacial InN layer relieved interfacial strain between HfO2 and InP. During postdeposition annealing (PDA) in HfO2/InP at 600 °C, large numbers of oxidation states were generated as a result of interfacial reactions between interdiffused oxygen impurities and out-diffused InP substrate elements. However, in the case of the PDN of HfO2/InP structures at 600 °C, nitrogen incorporation in the HfO2 film effectively blocked the out-diffusion of atomic In and P, thus suppressing the formation of oxidation states. Accordingly, the number of interfacial defect states (Dit) within the band gap of InP was significantly reduced, which was also supported by DFT calculations. Interfacial InN in HfO2/InP increased the electron-barrier height to ∼0.6 eV, which led to low-leakage-current density in the gate voltage region over 2 V.

High resolution TDPAC measurements on 181Ta in Hf2Fe, Hf2Co and Hf2Rh at high temperature

International Nuclear Information System (INIS)

Cekic, B.; Koicki, S.; Ivanovic, N.; Manasijevic, M.; Koteski, V.; Marjanovic, D.

1998-01-01

The time differential perturbed angular correlation measurements (TDPAC-method ) on 181 Ta ion probe in Hf 2 Co, Hf 2 Fe and Hf 2 Rh intermetallic compounds have been performed at 1170 K, using a fast - slow time spectrometer consisting of two BaF 2 detectors. The results of the measurements show the presence of two independent electric quadrupole interactions, compatible with the crystalline structure of these polycrystalline compounds. (authors)

Isothermal cross-sections of Hf-Sc-Ga(800 deg C) and Hf-Ti-Ga (750 deg C) phase diagrams

International Nuclear Information System (INIS)

Markiv, V.Ya.; Belyavina, N.N.

1981-01-01

Isothermal cross sections of Hf-Sc-Ga (800 deg C) and Hf-Ti-Ga (750 deg C) state diagrams are plotted. The existence of two ternary Hfsub(0.1-0.8)Scsub(0.9)-sub(0.2)Ga and Hfsub(0.8)Scsub(0.2)Gasub(3) phases is stated in the Hf-Sc-Ga system. The crystal structure of these compounds investigated by the powder method belongs to the structural α-MoB and ZrAl 3 types respectively. Continuous rows of (Hf, Sc 5 Ga 5 , (Hf, Ti)Ga 3 and (Hf, Ti)Ga 2 solid solutions are formed in the investigated systems. Essential quantity of the third component dissolve binary Sc 5 Ga 4 , Sc 2 Ga 3 (15 and 30 at % Hf respectively), Hf 5 Ga 4 , HfGa 2 (20, 10 at. % Sc), Hf 5 Ga 4 , HfGa, Hf 5 Ga 3 , Hf 2 Ga 3 (48, 30, 46, 20 at. % Ti) gallides [ru

Exchange-correlation energies of atoms from efficient density functionals: influence of the electron density

Science.gov (United States)

Tao, Jianmin; Ye, Lin-Hui; Duan, Yuhua

2017-12-01

The primary goal of Kohn-Sham density functional theory is to evaluate the exchange-correlation contribution to electronic properties. However, the accuracy of a density functional can be affected by the electron density. Here we apply the nonempirical Tao-Mo (TM) semilocal functional to study the influence of the electron density on the exchange and correlation energies of atoms and ions, and compare the results with the commonly used nonempirical semilocal functionals local spin-density approximation (LSDA), Perdew-Burke-Ernzerhof (PBE), Tao-Perdew-Staroverov-Scuseria (TPSS), and hybrid functional PBE0. We find that the spin-restricted Hartree-Fock density yields the exchange and correlation energies in good agreement with the Optimized Effective Potential method, particularly for spherical atoms and ions. However, the errors of these semilocal and hybrid functionals become larger for self-consistent densities. We further find that the quality of the electron density have greater effect on the exchange-correlation energies of kinetic energy density-dependent meta-GGA functionals TPSS and TM than on those of the LSDA and GGA, and therefore, should have greater influence on the performance of meta-GGA functionals. Finally, we show that the influence of the density quality on PBE0 is slightly reduced, compared to that of PBE, due to the exact mixing.

A multiconfigurational hybrid density-functional theory

DEFF Research Database (Denmark)

Sharkas, Kamal; Savin, Andreas; Jensen, Hans Jørgen Aagaard

2012-01-01

We propose a multiconfigurational hybrid density-functional theory which rigorously combines a multiconfiguration self-consistent-field calculation with a density-functional approximation based on a linear decomposition of the electron-electron interaction. This gives a straightforward extension ...

Enhancement of organic light-emitting device performances with Hf-doped indium tin oxide anodes

International Nuclear Information System (INIS)

Chen, T.-H.; Liou, Y.; Wu, T.J.; Chen, J.Y.

2004-01-01

We have enhanced the luminance and the power efficiency of organic light-emitting devices with Hf-doped indium tin oxide (ITO) anodes instead of a CuPc layer. The Hf-doped ITO layer with a thickness of 15 nm was deposited on top of the ITO anode. Less than 10 mol. % of Hf was doped in ITO films by adjusting the sputtering rates of both sources. The highest work function of the Hf-doped ITO layers was 5.4 eV at the Hf concentrations about 10 mol. %. The driving voltages of the device have been reduced by 1 V. A luminance of 1000 cd/m 2 at 7 mA/cm 2 , a current efficiency of 14 cd/A, and a power efficiency of 6 lm/W at 6 mA/cm 2 have been achieved in the device with a 4 mol. % Hf-doped ITO layer (work function=5.2 eV). In general, the performance was about 50% better than the device with a CuPc buffer layer

Local density approximation for exchange in excited-state density functional theory

OpenAIRE

Harbola, Manoj K.; Samal, Prasanjit

2004-01-01

Local density approximation for the exchange energy is made for treatment of excited-states in density-functional theory. It is shown that taking care of the state-dependence of the LDA exchange energy functional leads to accurate excitation energies.

Energy vs. density on paths toward more exact density functionals.

Science.gov (United States)

Kepp, Kasper P

2018-03-14

Recently, the progression toward more exact density functional theory has been questioned, implying a need for more formal ways to systematically measure progress, i.e. a "path". Here I use the Hohenberg-Kohn theorems and the definition of normality by Burke et al. to define a path toward exactness and "straying" from the "path" by separating errors in ρ and E[ρ]. A consistent path toward exactness involves minimizing both errors. Second, a suitably diverse test set of trial densities ρ' can be used to estimate the significance of errors in ρ without knowing the exact densities which are often inaccessible. To illustrate this, the systems previously studied by Medvedev et al., the first ionization energies of atoms with Z = 1 to 10, the ionization energy of water, and the bond dissociation energies of five diatomic molecules were investigated using CCSD(T)/aug-cc-pV5Z as benchmark at chemical accuracy. Four functionals of distinct designs was used: B3LYP, PBE, M06, and S-VWN. For atomic cations regardless of charge and compactness up to Z = 10, the energy effects of the different ρ are energy-wise insignificant. An interesting oscillating behavior in the density sensitivity is observed vs. Z, explained by orbital occupation effects. Finally, it is shown that even large "normal" problems such as the Co-C bond energy of cobalamins can use simpler (e.g. PBE) trial densities to drastically speed up computation by loss of a few kJ mol -1 in accuracy. The proposed method of using a test set of trial densities to estimate the sensitivity and significance of density errors of functionals may be useful for testing and designing new balanced functionals with more systematic improvement of densities and energies.

High performance top-gated indium–zinc–oxide thin film transistors with in-situ formed HfO{sub 2} gate insulator

Energy Technology Data Exchange (ETDEWEB)

Song, Yang, E-mail: yang_song@brown.edu [Department of Physics, Brown University, 182 Hope Street, Providence, RI 02912 (United States); Zaslavsky, A. [Department of Physics, Brown University, 182 Hope Street, Providence, RI 02912 (United States); School of Engineering, Brown University, 184 Hope Street, Providence, RI 02912 (United States); Paine, D.C. [School of Engineering, Brown University, 184 Hope Street, Providence, RI 02912 (United States)

2016-09-01

We report on top-gated indium–zinc–oxide (IZO) thin film transistors (TFTs) with an in-situ formed HfO{sub 2} gate dielectric insulator. Building on our previous demonstration of high-performance IZO TFTs with Al{sub 2}O{sub 3}/HfO{sub 2} gate dielectric, we now report on a one-step process, in which Hf is evaporated onto the 20 nm thick IZO channel, forming a partially oxidized HfO{sub x} layer, without any additional insulator in-between. After annealing in air at 300 °C, the in-situ reaction between partially oxidized Hf and IZO forms a high quality HfO{sub 2} gate insulator with a low interface trapped charge density N{sub TC} ~ 2.3 × 10{sup 11} cm{sup −2} and acceptably low gate leakage < 3 × 10{sup −7} A/cm{sup 2} at gate voltage V{sub G} = 1 V. The annealed TFTs with gate length L{sub G} = 50 μm have high mobility ~ 95 cm{sup 2}/V ∙ s (determined via the Y-function technique), high on/off ratio ~ 10{sup 7}, near-zero threshold voltage V{sub T} = − 0.02 V, and a subthreshold swing of 0.062 V/decade, near the theoretical limit. The on-current of our proof-of-concept TFTs is relatively low, but can be improved by reducing L{sub G}, indicating that high-performance top-gated HfO{sub 2}-isolated IZO TFTs can be fabricated using a single-step in-situ dielectric formation approach. - Highlights: • High-performance indium–zinc–oxide (IZO) thin film transistors (TFTs). • Single-step in-situ dielectric formation approach simplifies fabrication process. • During anneal, reaction between HfO{sub x} and IZO channel forms a high quality HfO{sub 2} layer. • Gate insulator HfO{sub 2} shows low interface trapped charge and small gate leakage. • TFTs have high mobility, near-zero threshold voltage, and a low subthreshold swing.

The role of electron localization in the atomic structure of transition-metal 13-atom clusters: the example of Co13, Rh13, and Hf13.

Science.gov (United States)

Piotrowski, Maurício J; Piquini, Paulo; Cândido, Ladir; Da Silva, Juarez L F

2011-10-14

The crystalline structure of transition-metals (TM) has been widely known for several decades, however, our knowledge on the atomic structure of TM clusters is still far from satisfactory, which compromises an atomistic understanding of the reactivity of TM clusters. For example, almost all density functional theory (DFT) calculations for TM clusters have been based on local (local density approximation--LDA) and semilocal (generalized gradient approximation--GGA) exchange-correlation functionals, however, it is well known that plain DFT fails to correct the self-interaction error, which affects the properties of several systems. To improve our basic understanding of the atomic and electronic properties of TM clusters, we report a DFT study within two nonlocal functionals, namely, the hybrid HSE (Heyd, Scuseria, and Ernzerhof) and GGA+U functionals, of the structural and electronic properties of the Co(13), Rh(13), and Hf(13) clusters. For Co(13) and Rh(13), we found that improved exchange-correlation functionals decrease the stability of open structures such as the hexagonal bilayer (HBL) and double simple-cubic (DSC) compared with the compact icosahedron (ICO) structure, however, DFT-GGA, DFT-GGA+U, and DFT-HSE yield very similar results for Hf(13). Thus, our results suggest that the DSC structure obtained by several plain DFT calculations for Rh(13) can be improved by the use of improved functionals. Using the sd hybridization analysis, we found that a strong hybridization favors compact structures, and hence, a correct description of the sd hybridization is crucial for the relative energy stability. For example, the sd hybridization decreases for HBL and DSC and increases for ICO in the case of Co(13) and Rh(13), while for Hf(13), the sd hybridization decreases for all configurations, and hence, it does not affect the relative stability among open and compact configurations.

Self-diffusion of Er and Hf inpure and HfO2-doped polycrystalline Er2O3

International Nuclear Information System (INIS)

Scheidecker, R.W.

1979-01-01

Using a tracer technique, self-diffusion of Er and Hf was measured over the approximate temperature interval of 1600 to 1970 0 C in pure and HfO 2 -doped polycryatalline Er 2 O 3 . Up to about 10 m/o HfO 2 dopant level, the Er self-diffusion coefficients followed a relationship based on cation vacancies. Above 10 m/o HfO 2 , deviation from this relationship occurred, apparently due to clustering of cation vacancies and oxygen interstitials around the dopant hafnia ion. The activation energy for the self-diffusion of Er in pure Er 2 O 3 was 82.2 Kcal/mole and increased with the HfO 2 dopant level present. Self-diffusion of Hf was measured in pure Er 2 O 3 having two impurity levels, and a separation of the grain boundary. The volume diffusion of Hf showed both extrinsic and intrinsic behavior with the transition temperature increasing with the impurity level present in Er 2 O 3 . The activation energy for Hf volume diffusion in the intrinsic region was high, i.e. 235 -+ 9.5 Kcal/mole. The grain boundary diffusion was apparently extrinsic over the entire temperature interval Very low Hf self diffusion rates were found in both pure and HfO 2 doped Er 2 O 3 compositions. Despite a clustering effect, the HfO 2 dopant increased the Hf volume diffusion coefficients

HfO2 as gate dielectric on Ge: Interfaces and deposition techniques

International Nuclear Information System (INIS)

Caymax, M.; Van Elshocht, S.; Houssa, M.; Delabie, A.; Conard, T.; Meuris, M.; Heyns, M.M.; Dimoulas, A.; Spiga, S.; Fanciulli, M.; Seo, J.W.; Goncharova, L.V.

2006-01-01

To fabricate MOS gate stacks on Ge, one can choose from a multitude of metal oxides as dielectric material which can be deposited by many chemical or physical vapor deposition techniques. As a few typical examples, we will discuss here the results from atomic layer deposition (ALD), metal organic CVD (MOCVD) and molecular beam deposition (MBD) using HfO 2 /Ge as materials model system. It appears that a completely interface layer free HfO 2 /Ge combination can be made in MBD, but this results in very bad capacitors. The same bad result we find if HfGe y (Hf germanides) are formed like in the case of MOCVD on HF-dipped Ge. A GeO x interfacial layer appears to be indispensable (if no other passivating materials are applied), but the composition of this interfacial layer (as determined by XPS, TOFSIMS and MEIS) is determining for the C/V quality. On the other hand, the presence of Ge in the HfO 2 layer is not the most important factor that can be responsible for poor C/V, although it can still induce bumps in C/V curves, especially in the form of germanates (Hf-O-Ge). We find that most of these interfacial GeO x layers are in fact sub-oxides, and that this could be (part of) the explanation for the high interfacial state densities. In conclusion, we find that the Ge surface preparation is determining for the gate stack quality, but it needs to be adapted to the specific deposition technique

Raman scattering from epitaxial HfN layers grown on MgO(001)

International Nuclear Information System (INIS)

Stoehr, M.; Seo, H.-S.; Petrov, I.; Greene, J.E.

2006-01-01

Stoichiometric single-crystal HfN layers grown on MgO(001) are analyzed by Raman spectroscopy. Second-order Raman scattering predominates, but first-order modes in the acoustic and optical ranges are also visible. The latter indicates that the O h symmetry of NaCl-structure HfN is broken. The large mass difference between Hf and N leads to a correspondingly large separation, 250 cm -1 , between the first-order acoustic and optical bands. Within this gap, four Raman lines are clearly observed. The first three are the second-order transverse acoustic mode (240 cm -1 ), the sum of the first-order transverse and longitudinal acoustic modes (280 cm -1 ), and the second-order longitudinal acoustic mode (325 cm -1 ). The fourth line at 380 cm -1 is identified as the difference between the first-order optical and acoustic modes. The observed first-order Raman scattering, as well as the width of the gap between the first-order acoustic and optical modes, is in good agreement with previously calculated HfN phonon density of states

Relativistic density functional for nuclear structure

CERN Document Server

2016-01-01

This book aims to provide a detailed introduction to the state-of-the-art covariant density functional theory, which follows the Lorentz invariance from the very beginning and is able to describe nuclear many-body quantum systems microscopically and self-consistently. Covariant density functional theory was introduced in nuclear physics in the 1970s and has since been developed and used to describe the diversity of nuclear properties and phenomena with great success. In order to provide an advanced and updated textbook of covariant density functional theory for graduate students and nuclear physics researchers, this book summarizes the enormous amount of material that has accumulated in the field of covariant density functional theory over the last few decades as well as the latest developments in this area. Moreover, the book contains enough details for readers to follow the formalism and theoretical results, and provides exhaustive references to explore the research literature.

Interfacial oxygen and nitrogen induced dipole formation and vacancy passivation for increased effective work functions in TiN/HfO[sub 2] gate stacks

KAUST Repository

Hinkle, C. L.

2010-03-09

Effective work function (EWF) changes of TiN/HfO2annealed at low temperatures in different ambient environments are correlated with the atomic concentration of oxygen in the TiN near the metal/dielectric interface. EWF increases of 550 meV are achieved with anneals that incorporate oxygen throughout the TiN with [O]=2.8×1021 cm−3 near the TiN/HfO2interface. However, further increasing the oxygen concentration via more aggressive anneals results in a relative decrease of the EWF and increase in electrical thickness. First-principles calculations indicate the exchange of O and N atoms near the TiN/HfO2interface cause the formation of dipoles that increase the EWF.

Transverse-flow quasi-cw HF chemical laser: design and preliminary performance

International Nuclear Information System (INIS)

Gagne, J.M.; Mah, S.Q.; Conturie, Y.

1974-01-01

A small transverse-flow HF chemical laser has been constructed using a large volume microwave plasma generator for the production of F atoms. The F atoms react with hydrogen to form the lasing HF molecules. The active medium is about 5 cm long, and the maximum average laser power was found to be 560 mW for all lines. Three laser lines with wavelengths 2.61 μm, 2.64 μm, and 2.73 μm were observed. The time-varying laser transition profile closely resembles the density profile of the excited fluorine atoms in the plasma. Both profiles are greatly affected by changes in flow conditions

Fabrication and properties of La{sub 2-x}Gd{sub x}Hf{sub 2}O{sub 7} transparent ceramics

Energy Technology Data Exchange (ETDEWEB)

Wang, Zhengjuan [State Key Laboratory of High Performance Ceramics and Superfine Microstructure, Shanghai Institute of Ceramics, Chinese Academy of Sciences, Shanghai 200050 (China); University of Chinese Academy of Sciences, Beijing 100049 (China); Zhou, Guohong, E-mail: sic_zhough@mail.sic.ac.cn [State Key Laboratory of High Performance Ceramics and Superfine Microstructure, Shanghai Institute of Ceramics, Chinese Academy of Sciences, Shanghai 200050 (China); Zhang, Fang; Qin, Xianpeng [State Key Laboratory of High Performance Ceramics and Superfine Microstructure, Shanghai Institute of Ceramics, Chinese Academy of Sciences, Shanghai 200050 (China); Ai, Jianping [State Key Laboratory of High Performance Ceramics and Superfine Microstructure, Shanghai Institute of Ceramics, Chinese Academy of Sciences, Shanghai 200050 (China); University of Chinese Academy of Sciences, Beijing 100049 (China); Wang, Shiwei, E-mail: swwang51@mail.sic.ac.cn [State Key Laboratory of High Performance Ceramics and Superfine Microstructure, Shanghai Institute of Ceramics, Chinese Academy of Sciences, Shanghai 200050 (China)

2016-01-15

La{sub 2-x}Gd{sub x}Hf{sub 2}O{sub 7} (x=0–2.0) transparent ceramics were fabricated through vacuum sintering from nano-powders synthesized by a simple combustion method. The phase composition of the powders and final ceramics, the in-line transmittance, microstructures and density of the ceramics were investigated. With the increasing of Gd content, the ceramics maintained the cubic pyrochlore structure, and the lattice parameters decreased, whilst the densities increased linearly. All the ceramics were transparent. The highest in-line transmittance was 76.1% at 800 nm (x=1.2). With high density (7.91–8.88 g/cm{sup 3}) and effective atomic number, some of the La{sub 2-x}Gd{sub x}Hf{sub 2}O{sub 7} (x=0–2.0) transparent ceramics are promising candidates for scintillator hosts. - Highlights: • A new series of La{sub 2-x}Gd{sub x}Hf{sub 2}O{sub 7} transparent ceramics were fabricated by vacuum sintering using combustion-synthesized powders. • All the ceramics are transparent and the in-line transmittance can reach to 76.1% at 800 nm when x=1.2. • The Gd content has effects on the crystal structure, in-line transmittance, microstructures and densities of the ceramics. • With high density (7.91~8.88 g/cm3) and effective atomic number, some of the La2-xGdxHf2O7 transparent ceramics are promising candidates for scintillator hosts.

DIRECT DETERMINATION OF THE HF/H{sub 2} ABUNDANCE RATIO IN INTERSTELLAR GAS

Energy Technology Data Exchange (ETDEWEB)

Indriolo, Nick; Neufeld, D. A. [Department of Physics and Astronomy, Johns Hopkins University, Baltimore, MD 21218 (United States); Seifahrt, A. [Department of Astronomy and Astrophysics, University of Chicago, Chicago, IL 60637 (United States); Richter, M. J. [Department of Physics, University of California Davis, Davis, CA 95616 (United States)

2013-02-20

We report the first detection of the v = 1-0, R(0) ro-vibrational transition of HF at 2.499385 {mu}m arising from interstellar gas. The line is seen in absorption toward three background sources-HD 154368, Elias 29, and AFGL 2136 IRS 1-all of which have reported H{sub 2} column densities determined from observations of H{sub 2}. This allows for the first direct determination of the HF/H{sub 2} abundance ratio. We find values of N(HF)/N(H{sub 2}) = 1.15 Multiplication-Sign 10{sup -8} and 0.69 Multiplication-Sign 10{sup -8} for HD 154368 and Elias 29, respectively. The sight line toward AFGL 2136 IRS 1 also shows absorption from the v = 1-0, R(1) transition of HF, indicating warm, dense (n {sub H} {approx}> 10{sup 9} cm{sup -3}) gas, likely very close to the central protostar. Ascribing portions of the HF absorption to warm and cold gas, we find N(HF)/N(H{sub 2}) = (1.7-2.9) Multiplication-Sign 10{sup -8} and (0.33-0.58) Multiplication-Sign 10{sup -8} for the two components, respectively. Except for the warm component toward AFGL 2136 IRS 1, all observed HF/H{sub 2} ratios are well below N(HF)/N(H{sub 2}) = 3.6 Multiplication-Sign 10{sup -8}, the value predicted if nearly all gas phase fluorine is in the form of HF. Models of fluorine chemistry that account for depletion onto grains are able to reproduce the results toward HD 154368, but not in the cold, dense gas toward AFGL 2136 IRS 1 and Elias 29. Most likely, some combinations of simplifying assumptions made in the chemical models are responsible for these discrepancies.

Locality of correlation in density functional theory

Energy Technology Data Exchange (ETDEWEB)

Burke, Kieron [Department of Chemistry, University of California, Irvine, California 92697 (United States); Cancio, Antonio [Department of Physics and Astronomy, Ball State University, Muncie, Indiana 47306 (United States); Gould, Tim [Qld Micro- and Nanotechnology Centre, Griffith University, Nathan, Qld 4111 (Australia); Pittalis, Stefano [CNR-Istituto di Nanoscienze, Via Campi 213A, I-41125 Modena (Italy)

2016-08-07

The Hohenberg-Kohn density functional was long ago shown to reduce to the Thomas-Fermi (TF) approximation in the non-relativistic semiclassical (or large-Z) limit for all matter, i.e., the kinetic energy becomes local. Exchange also becomes local in this limit. Numerical data on the correlation energy of atoms support the conjecture that this is also true for correlation, but much less relevant to atoms. We illustrate how expansions around a large particle number are equivalent to local density approximations and their strong relevance to density functional approximations. Analyzing highly accurate atomic correlation energies, we show that E{sub C} → −A{sub C} ZlnZ + B{sub C}Z as Z → ∞, where Z is the atomic number, A{sub C} is known, and we estimate B{sub C} to be about 37 mhartree. The local density approximation yields A{sub C} exactly, but a very incorrect value for B{sub C}, showing that the local approximation is less relevant for the correlation alone. This limit is a benchmark for the non-empirical construction of density functional approximations. We conjecture that, beyond atoms, the leading correction to the local density approximation in the large-Z limit generally takes this form, but with B{sub C} a functional of the TF density for the system. The implications for the construction of approximate density functionals are discussed.

Assessing the role of Hartree-Fock exchange, correlation energy and long range corrections in evaluating ionization potential, and electron affinity in density functional theory.

Science.gov (United States)

Vikramaditya, Talapunur; Lin, Shiang-Tai

2017-06-05

Accurate determination of ionization potentials (IPs), electron affinities (EAs), fundamental gaps (FGs), and HOMO, LUMO energy levels of organic molecules play an important role in modeling and predicting the efficiencies of organic photovoltaics, OLEDs etc. In this work, we investigate the effects of Hartree Fock (HF) Exchange, correlation energy, and long range corrections in predicting IP and EA in Hybrid Functionals. We observe increase in percentage of HF exchange results in increase of IPs and decrease in EAs. Contrary to the general expectations inclusion of both HF exchange and correlation energy (from the second order perturbation theory MP2) leads to poor prediction. Range separated Hybrid Functionals are found to be more reliable among various DFT Functionals investigated. DFT Functionals predict accurate IPs whereas post HF methods predict accurate EAs. © 2017 Wiley Periodicals, Inc. © 2017 Wiley Periodicals, Inc.

Mechanical, electronic and thermal properties of Cu{sub 5}Zr and Cu{sub 5}Hf by first-principles calculations

Energy Technology Data Exchange (ETDEWEB)

Yi, Guohui [State Key Laboratory of Metastable Materials Science and Technology, Yanshan University, Qinhuangdao 066004 (China); Zhang, Xinyu, E-mail: xyzhang@ysu.edu.cn [State Key Laboratory of Metastable Materials Science and Technology, Yanshan University, Qinhuangdao 066004 (China); Qin, Jiaqian, E-mail: jiaqianqin@gmail.com [Metallurgy and Materials Science Research Institute, Chulalongkorn University, Bangkok 10330 (Thailand); Ning, Jinliang; Zhang, Suhong; Ma, Mingzhen; Liu, Riping [State Key Laboratory of Metastable Materials Science and Technology, Yanshan University, Qinhuangdao 066004 (China)

2015-08-15

Highlights: • The mechanical and fundamental thermal data of Cu{sub 5}Zr and Cu{sub 5}Hf are determined. • The technologically important elastic anisotropy is obtained and discussed according to its industrial applications. • The brittle/ductile and bonding nature of Cu{sub 5}Zr and Cu{sub 5}Hf are analyzed in details. - Abstract: The structural, elastic, electronic and thermodynamic properties of Cu{sub 5}Zr and Cu{sub 5}Hf compounds are investigated by first-principles calculations combined with the quasi-harmonic Debye model. The calculated lattice parameters of cubic AuBe{sub 5}-type Cu{sub 5}Zr and Cu{sub 5}Hf agree well with available experimental and other theoretical results and the formation enthalpy calculations show that AuBe{sub 5}-type Cu{sub 5}Hf is more energetically stable than the competing hexagonal CaCu{sub 5}-type phase. The mechanical properties such as mechanical stabilities, anisotropy character, ductility (estimated from the value of B/G, Poisson’s ratio υ and Cauchy pressures C{sub 12}–C{sub 44}) and thermodynamic properties such as volume change under temperature and pressure (V/V{sub 0}), heat capacity (C{sub v}), Debye temperature (Θ), thermal expansion coefficient (α) of AuBe{sub 5}-type Cu{sub 5}Zr and Cu{sub 5}Hf are calculated together. Cu{sub 5}Hf has better performances than Cu{sub 5}Zr with higher hardness and better resistance to fracture which are rationalized from the calculated electronic structure (including density of states, charge density distributions, Mulliken’s population analysis) and we find that all ionic, covalent and metallic components exist in bonding of Cu{sub 5}Zr and Cu{sub 5}Hf but the covalent bonding in Cu{sub 5}Hf is stronger.

Functional derivative of noninteracting kinetic energy density functional

International Nuclear Information System (INIS)

Liu Shubin; Ayers, Paul W.

2004-01-01

Proofs from different theoretical frameworks, namely, the Hohenbergh-Kohn theorems, the Kohn-Sham scheme, and the first-order density matrix representation, have been presented in this paper to show that the functional derivative of the noninteracting kinetic energy density functional can uniquely be expressed as the negative of the Kohn-Sham effective potential, arbitrary only to an additive orbital-independent constant. Key points leading to the current result as well as confusion about the quantity in the literature are briefly discussed

Surface modelling on heavy atom crystalline compounds: HfO2 and UO2 fluorite structures

International Nuclear Information System (INIS)

Evarestov, Robert; Bandura, Andrei; Blokhin, Eugeny

2009-01-01

The study of the bulk and surface properties of cubic (fluorite structure) HfO 2 and UO 2 was performed using the hybrid Hartree-Fock density functional theory linear combination of atomic orbitals simulations via the CRYSTAL06 computer code. The Stuttgart small-core pseudopotentials and corresponding basis sets were used for the core-valence interactions. The influence of relativistic effects on the structure and properties of the systems was studied. It was found that surface properties of Mott-Hubbard dielectric UO 2 differ from those found for other metal oxides with the closed-shell configuration of d-electrons

Reconciliation of the excess 176Hf conundrum in meteorites: Recent disturbances of the Lu-Hf and Sm-Nd isotope systematics

Science.gov (United States)

Bast, Rebecca; Scherer, Erik E.; Sprung, Peter; Mezger, Klaus; Fischer-Gödde, Mario; Taetz, Stephan; Böhnke, Mischa; Schmid-Beurmann, Hinrich; Münker, Carsten; Kleine, Thorsten; Srinivasan, Gopalan

2017-09-01

The long-lived 176Lu-176Hf and 147Sm-143Nd radioisotope systems are commonly used chronometers, but when applied to meteorites, they can reveal disturbances. Specifically, Lu-Hf isochrons commonly yield dates up to ∼300 Myr older than the solar system and varying initial 176Hf/177Hf values. We investigated this problem by attempting to construct mineral and whole rock isochrons for eucrites and angrites. Meteorites from different parent bodies exhibit similar disturbance features suggesting that a common process is responsible. Minerals scatter away from isochron regressions for both meteorite classes, with low-Hf phases such as plagioclase and olivine typically being most displaced above (or left of) reference isochrons. Relatively Hf-rich pyroxene is less disturbed but still to the point of steepening Lu-Hf errorchrons. Using our Lu-Hf and Sm-Nd data, we tested various Hf and Lu redistribution scenarios and found that decoupling of Lu/Hf from 176Hf/177Hf must postdate the accumulation of significant radiogenic 176Hf. Therefore early irradiation or diffusion cannot explain the excess 176Hf. Instead, disturbed meteorite isochrons are more likely caused by terrestrial weathering, contamination, or common laboratory procedures. The partial dissolution of phosphate minerals may predominantly remove rare earth elements including Lu, leaving relatively immobile and radiogenic Hf behind. Robust Lu-Hf (and improved Sm-Nd) meteorite geochronology will require the development of chemical or physical methods for removing unsupported radiogenic Hf and silicate-hosted terrestrial contaminants without disturbing parent-daughter ratios.

Sarcopenia and Endothelial Function in Patients With Chronic Heart Failure: Results From the Studies Investigating Comorbidities Aggravating Heart Failure (SICA-HF).

Science.gov (United States)

Dos Santos, Marcelo R; Saitoh, Masakazu; Ebner, Nicole; Valentova, Miroslava; Konishi, Masaaki; Ishida, Junichi; Emami, Amir; Springer, Jochen; Sandek, Anja; Doehner, Wolfram; Anker, Stefan D; von Haehling, Stephan

2017-03-01

Skeletal muscle wasting, also known as sarcopenia, has recently been identified as a serious comorbidity in patients with heart failure (HF). We aimed to assess the impact of sarcopenia on endothelial dysfunction in patients with HF with reduced ejection fraction (HFrEF) and with preserved ejection fraction (HFpEF). Cross-sectional study. Ambulatory patients with HF were recruited at Charité Medical School, Campus Virchow-Klinikum, Berlin, Germany. We assessed peripheral blood flow (arm and leg) in 228 patients with HF and 32 controls who participated in the Studies Investigating Comorbidities Aggravating HF (SICA-HF). The appendicular skeletal muscle mass of the arms and the legs combined was assessed by dual energy x-ray absorptiometry (DEXA). Sarcopenia was defined as the appendicular muscle mass two standard deviations below the mean of a healthy reference group of adults aged 18 to 40 years, as suggested for the diagnosis of muscle wasting in healthy aging. All patients underwent a 6-minute walk test and spiroergometry testing. Forearm and leg blood flow were measured by venous occlusion plethysmography. Peak blood flow was assessed after a period of ischemia in the limbs to test endothelial function. Sarcopenia was identified in 37 patients (19.5%). Patients with sarcopenia presented with lower baseline forearm blood flow (2.30 ± 1.21 vs. 3.06 ± 1.49 vs. 4.00 ± 1.66 mL min -1 100 mL -1 ; P = .02) than those without sarcopenia or controls. The group of patients with sarcopenia showed similar baseline leg blood flow (2.06 ± 1.62 vs. 2.39 ± 1.39 mL min -1 100 mL -1 ; P = .11) to those without but lower values when compared to controls (2.06 ± 1.62 vs. 2.99 ± 1.28 mL min -1 100 mL -1 ; P = .03). In addition, patients with and without sarcopenia presented with lower peak flow in the forearm when compared to controls (18.37 ± 7.07 vs. 22.19 ± 8.64 vs. 33.63 ± 8.57 mL min -1 100 mL -1 ; P sarcopenia, and coronary artery

Density functionals in the laboratory frame

International Nuclear Information System (INIS)

Giraud, B. G.

2008-01-01

We compare several definitions of the density of a self-bound system, such as a nucleus, in relation with its center-of-mass zero-point motion. A trivial deconvolution relates the internal density to the density defined in the laboratory frame. This result is useful for the practical definition of density functionals

Ab initio theoretical study of dipole-bound anions of molecular complexes: (HF)3- and (HF)4- anions

Science.gov (United States)

Ramaekers, Riet; Smith, Dayle M. A.; Smets, Johan; Adamowicz, Ludwik

1997-12-01

Ab initio calculations have been performed to determine structures and vertical electron detachment energy (VDE) of the hydrogen fluoride trimer and tetramer anions, (HF)3- and (HF)4-. In these systems the excess electron is bound by the dipole field of the complex. It was determined that, unlike the neutral complexes which prefer the cyclic structures, the equilibrium geometries of the anions have "zig-zag" shapes. For both complexes the predicted VDEs are positive [210 meV and 363 meV for (HF)3- and (HF)4-, respectively], indicating that the anions are stable systems with respect to the vertical electron detachment. These results were obtained at the coupled-cluster level of theory with single, double and triple excitations [CCSD(T) method; the triple-excitation contribution in this method is calculated approximately using the perturbation approach] with the anion geometries obtained using the second-order Møller-Plesset perturbation theory (MP2) method. The same approach was also used to determine the adiabatic electron affinities (AEA) of (HF)3 and (HF)4. In addition to the electronic contribution, we also calculated the contributions (using the harmonic approximation) resulting from different zero-point vibration energies of the neutral and anionic clusters. The calculations predicted that while the AEA of (HF)3 is positive (44 meV), the AEA for (HF)4 is marginally negative (-16 meV). This suggests that the (HF)3- anion should be a stable system, while the (HF)4- is probably metastable.

Al-, Y-, and La-doping effects favoring intrinsic and field induced ferroelectricity in HfO2: A first principles study

Science.gov (United States)

Materlik, Robin; Künneth, Christopher; Falkowski, Max; Mikolajick, Thomas; Kersch, Alfred

2018-04-01

III-valent dopants have shown to be most effective in stabilizing the ferroelectric, crystalline phase in atomic layer deposited, polycrystalline HfO2 thin films. On the other hand, such dopants are commonly used for tetragonal and cubic phase stabilization in ceramic HfO2. This difference in the impact has not been elucidated so far. The prospect is a suitable doping to produce ferroelectric HfO2 ceramics with a technological impact. In this paper, we investigate the impact of Al, Y, and La doping, which have experimentally proven to stabilize the ferroelectric Pca21 phase in HfO2, in a comprehensive first-principles study. Density functional theory calculations reveal the structure, formation energy, and total energy of various defects in HfO2. Most relevant are substitutional electronically compensated defects without oxygen vacancy, substitutional mixed compensated defects paired with a vacancy, and ionically compensated defect complexes containing two substitutional dopants paired with a vacancy. The ferroelectric phase is strongly favored with La and Y in the substitutional defect. The mixed compensated defect favors the ferroelectric phase as well, but the strongly favored cubic phase limits the concentration range for ferroelectricity. We conclude that a reduction of oxygen vacancies should significantly enhance this range in Y doped HfO2 thin films. With Al, the substitutional defect hardly favors the ferroelectric phase before the tetragonal phase becomes strongly favored with the increasing concentration. This could explain the observed field induced ferroelectricity in Al-doped HfO2. Further Al defects are investigated, but do not favor the f-phase such that the current explanation remains incomplete for Al doping. According to the simulation, doping alone shows clear trends, but is insufficient to replace the monoclinic phase as the ground state. To explain this fact, some other mechanism is needed.

Density-functional expansion methods: Grand challenges.

Science.gov (United States)

Giese, Timothy J; York, Darrin M

2012-03-01

We discuss the source of errors in semiempirical density functional expansion (VE) methods. In particular, we show that VE methods are capable of well-reproducing their standard Kohn-Sham density functional method counterparts, but suffer from large errors upon using one or more of these approximations: the limited size of the atomic orbital basis, the Slater monopole auxiliary basis description of the response density, and the one- and two-body treatment of the core-Hamiltonian matrix elements. In the process of discussing these approximations and highlighting their symptoms, we introduce a new model that supplements the second-order density-functional tight-binding model with a self-consistent charge-dependent chemical potential equalization correction; we review our recently reported method for generalizing the auxiliary basis description of the atomic orbital response density; and we decompose the first-order potential into a summation of additive atomic components and many-body corrections, and from this examination, we provide new insights and preliminary results that motivate and inspire new approximate treatments of the core-Hamiltonian.

The Performance and Fouling Control of Submerged Hollow Fiber (HF Systems: A Review

Directory of Open Access Journals (Sweden)

Ebrahim Akhondi

2017-07-01

Full Text Available The submerged membrane filtration concept is well-established for low-pressure microfiltration (MF and ultrafiltration (UF applications in the water industry, and has become a mainstream technology for surface-water treatment, pretreatment prior to reverse osmosis (RO, and membrane bioreactors (MBRs. Compared to submerged flat sheet (FS membranes, submerged hollow fiber (HF membranes are more common due to their advantages of higher packing density, the ability to induce movement by mechanisms such as bubbling, and the feasibility of backwashing. In view of the importance of submerged HF processes, this review aims to provide a comprehensive landscape of the current state-of-the-art systems, to serve as a guide for further improvements in submerged HF membranes and their applications. The topics covered include recent developments in submerged hollow fiber membrane systems, the challenges and developments in fouling-control methods, and treatment protocols for membrane permeability recovery. The highlighted research opportunities include optimizing the various means to manipulate the hydrodynamics for fouling mitigation, developing online monitoring devices, and extending the submerged HF concept beyond filtration.

MOHOS-type memory performance using HfO2 nanoparticles as charge trapping layer and low temperature annealing

International Nuclear Information System (INIS)

Molina, Joel; Ortega, Rafael; Calleja, Wilfrido; Rosales, Pedro; Zuniga, Carlos; Torres, Alfonso

2012-01-01

Highlights: ► HfO 2 nanoparticles used as charge trapping layer in MOHOS memory devices. ► Increasing HfO 2 nanoparticles concentration enhances charge injection and trapping. ► Enhancement of memory performance with low temperature annealing. ► Charge injection is done without using any hot-carrier injection mechanism. ► Using injected charge density is better for comparison of scaled memory devices. - Abstract: In this work, HfO 2 nanoparticles (np-HfO 2 ) are embedded within a spin-on glass (SOG)-based oxide matrix and used as a charge trapping layer in metal–oxide–high-k–oxide–silicon (MOHOS)-type memory applications. This charge trapping layer is obtained by a simple sol–gel spin coating method after using different concentrations of np-HfO 2 and low temperature annealing (down to 425 °C) in order to obtain charge–retention characteristics with a lower thermal budget. The memory's charge trapping characteristics are quantized by measuring both the flat-band voltage shift of MOHOS capacitors (writing/erasing operations) and their programming retention times after charge injection while correlating all these data to np-HfO 2 concentration and annealing temperature. Since a large memory window has been obtained for our MOHOS memory, the relatively easy injection/annihilation (writing/erasing) of charge injected through the substrate opens the possibility to use this material as an effective charge trapping layer. It is shown that by using lower annealing temperatures for the charge trapping layer, higher densities of injected charge are obtained along with enhanced retention times. In conclusion, by using np-HfO 2 as charge trapping layer in memory devices, moderate programming and retention characteristics have been obtained by this simple and yet low-cost spin-coating method.

Periodic subsystem density-functional theory

International Nuclear Information System (INIS)

Genova, Alessandro; Pavanello, Michele; Ceresoli, Davide

2014-01-01

By partitioning the electron density into subsystem contributions, the Frozen Density Embedding (FDE) formulation of subsystem Density Functional Theory (DFT) has recently emerged as a powerful tool for reducing the computational scaling of Kohn–Sham DFT. To date, however, FDE has been employed to molecular systems only. Periodic systems, such as metals, semiconductors, and other crystalline solids have been outside the applicability of FDE, mostly because of the lack of a periodic FDE implementation. To fill this gap, in this work we aim at extending FDE to treat subsystems of molecular and periodic character. This goal is achieved by a dual approach. On one side, the development of a theoretical framework for periodic subsystem DFT. On the other, the realization of the method into a parallel computer code. We find that periodic FDE is capable of reproducing total electron densities and (to a lesser extent) also interaction energies of molecular systems weakly interacting with metallic surfaces. In the pilot calculations considered, we find that FDE fails in those cases where there is appreciable density overlap between the subsystems. Conversely, we find FDE to be in semiquantitative agreement with Kohn–Sham DFT when the inter-subsystem density overlap is low. We also conclude that to make FDE a suitable method for describing molecular adsorption at surfaces, kinetic energy density functionals that go beyond the GGA level must be employed

Periodic subsystem density-functional theory

Science.gov (United States)

Genova, Alessandro; Ceresoli, Davide; Pavanello, Michele

2014-11-01

By partitioning the electron density into subsystem contributions, the Frozen Density Embedding (FDE) formulation of subsystem Density Functional Theory (DFT) has recently emerged as a powerful tool for reducing the computational scaling of Kohn-Sham DFT. To date, however, FDE has been employed to molecular systems only. Periodic systems, such as metals, semiconductors, and other crystalline solids have been outside the applicability of FDE, mostly because of the lack of a periodic FDE implementation. To fill this gap, in this work we aim at extending FDE to treat subsystems of molecular and periodic character. This goal is achieved by a dual approach. On one side, the development of a theoretical framework for periodic subsystem DFT. On the other, the realization of the method into a parallel computer code. We find that periodic FDE is capable of reproducing total electron densities and (to a lesser extent) also interaction energies of molecular systems weakly interacting with metallic surfaces. In the pilot calculations considered, we find that FDE fails in those cases where there is appreciable density overlap between the subsystems. Conversely, we find FDE to be in semiquantitative agreement with Kohn-Sham DFT when the inter-subsystem density overlap is low. We also conclude that to make FDE a suitable method for describing molecular adsorption at surfaces, kinetic energy density functionals that go beyond the GGA level must be employed.

Deep electron traps in HfO_2-based metal-oxide-semiconductor capacitors

International Nuclear Information System (INIS)

Salomone, L. Sambuco; Lipovetzky, J.; Carbonetto, S.H.; García Inza, M.A.; Redin, E.G.; Campabadal, F.

2016-01-01

Hafnium oxide (HfO_2) is currently considered to be a good candidate to take part as a component in charge-trapping nonvolatile memories. In this work, the electric field and time dependences of the electron trapping/detrapping processes are studied through a constant capacitance voltage transient technique on metal-oxide-semiconductor capacitors with atomic layer deposited HfO_2 as insulating layer. A tunneling-based model is proposed to reproduce the experimental results, obtaining fair agreement between experiments and simulations. From the fitting procedure, a band of defects is identified, located in the first 1.7 nm from the Si/HfO_2 interface at an energy level E_t = 1.59 eV below the HfO_2 conduction band edge with density N_t = 1.36 × 10"1"9 cm"−"3. A simplified analytical version of the model is proposed in order to ease the fitting procedure for the low applied voltage case considered in this work. - Highlights: • We characterized deep electron trapping/detrapping in HfO_2 structures. • We modeled the experimental results through a tunneling-based model. • We obtained an electron trap energy level of 1.59 eV below conduction band edge. • We obtained a spatial trap distribution extending 1.7 nm within the insulator. • A simplified tunneling front model is able to reproduce the experimental results.

Carbon K-edge X-ray absorption spectroscopy and time-dependent density functional theory examination of metal-carbon bonding in metallocene dichlorides.

Science.gov (United States)

Minasian, Stefan G; Keith, Jason M; Batista, Enrique R; Boland, Kevin S; Kozimor, Stosh A; Martin, Richard L; Shuh, David K; Tyliszczak, Tolek; Vernon, Louis J

2013-10-02

Metal-carbon covalence in (C5H5)2MCl2 (M = Ti, Zr, Hf) has been evaluated using carbon K-edge X-ray absorption spectroscopy (XAS) as well as ground-state and time-dependent hybrid density functional theory (DFT and TDDFT). Differences in orbital mixing were determined experimentally using transmission XAS of thin crystalline material with a scanning transmission X-ray microscope (STXM). Moving down the periodic table (Ti to Hf) has a marked effect on the experimental transition intensities associated with the low-lying antibonding 1a1* and 1b2* orbitals. The peak intensities, which are directly related to the M-(C5H5) orbital mixing coefficients, increase from 0.08(1) and 0.26(3) for (C5H5)2TiCl2 to 0.31(3) and 0.75(8) for (C5H5)2ZrCl2, and finally to 0.54(5) and 0.83(8) for (C5H5)2HfCl2. The experimental trend toward increased peak intensity for transitions associated with 1a1* and 1b2* orbitals agrees with the calculated TDDFT oscillator strengths [0.10 and 0.21, (C5H5)2TiCl2; 0.21 and 0.73, (C5H5)2ZrCl2; 0.35 and 0.69, (C5H5)2HfCl2] and with the amount of C 2p character obtained from the Mulliken populations for the antibonding 1a1* and 1b2* orbitals [8.2 and 23.4%, (C5H5)2TiCl2; 15.3 and 39.7%, (C5H5)2ZrCl2; 20.1 and 50.9%, (C5H5)2HfCl2]. The excellent agreement between experiment, theory, and recent Cl K-edge XAS and DFT measurements shows that C 2p orbital mixing is enhanced for the diffuse Hf (5d) and Zr (4d) atomic orbitals in relation to the more localized Ti (3d) orbitals. These results provide insight into how changes in M-Cl orbital mixing within the metallocene wedge are correlated with periodic trends in covalent bonding between the metal and the cyclopentadienide ancillary ligands.

Benchmark calculations with correlated molecular wave functions. VII. Binding energy and structure of the HF dimer

International Nuclear Information System (INIS)

Peterson, K.A.; Dunning, T.H. Jr.

1995-01-01

The hydrogen bond energy and geometry of the HF dimer have been investigated using the series of correlation consistent basis sets from aug-cc-pVDZ to aug-cc-pVQZ and several theoretical methods including Moller--Plesset perturbation and coupled cluster theories. Estimates of the complete basis set (CBS) limit have been derived for the binding energy of (HF) 2 at each level of theory by utilizing the regular convergence characteristics of the correlation consistent basis sets. CBS limit hydrogen bond energies of 3.72, 4.53, 4.55, and 4.60 kcal/mol are estimated at the SCF, MP2, MP4, and CCSD(T) levels of theory, respectively. CBS limits for the intermolecular F--F distance are estimated to be 2.82, 2.74, 2.73, and 2.73 A, respectively, for the same correlation methods. The effects of basis set superposition error (BSSE) on both the binding energies and structures have also been investigated for each basis set using the standard function counterpoise (CP) method. While BSSE has a negligible effect on the intramolecular geometries, the CP-corrected F--F distance and binding energy differ significantly from the uncorrected values for the aug-cc-pVDZ basis set; these differences decrease regularly with increasing basis set size, yielding the same limits in the CBS limit. Best estimates for the equilibrium properties of the HF dimer from CCSD(T) calculations are D e =4.60 kcal/mol, R FF =2.73 A, r 1 =0.922 A, r 2 =0.920 A, Θ 1 =7 degree, and Θ 2 =111 degree

Chemical states and electronic structure of a HfO(-2)/Ge(001) interface

International Nuclear Information System (INIS)

Seo, Kang-ill; McIntyre, Paul C.; Stanford U., Materials Sci. Dept.; Sun, Shiyu; Lee, Dong-Ick; Pianetta, Piero; SLAC, SSRL; Saraswat, Krishna C.; Stanford U., Elect. Eng. Dept.

2005-01-01

We report the chemical bonding structure and valence band alignment at the HfO 2 /Ge (001) interface by systematically probing various core level spectra as well as valence band spectra using soft x-rays at the Stanford Synchrotron Radiation Laboratory. We investigated the chemical bonding changes as a function of depth through the dielectric stack by taking a series of synchrotron photoemission spectra as we etched through the HfO 2 film using a dilute HF-solution. We found that a very non-stoichiometric GeO x layer exists at the HfO 2 /Ge interface. The valence band spectra near the Fermi level in each different film structure were carefully analyzed, and as a result, the valence band offset between Ge and GeO x was determined to be ΔE v (Ge-GeO x ) = 2.2 ± 0.15 eV, and that between Ge and HfO 2 , ΔE v (Ge-HfO 2 ) = 2.7 ± 0.15 eV

Influence of rotation on multiphoton processes in HF

International Nuclear Information System (INIS)

Broeckhove, J.; Feyen, B.; Van Leuven, P.

1994-01-01

In this contribution, the authors are concerned with the role of rotational motion in multiphoton processes induced by a laser field of high intensity. The authors use the pseudospectral split operator method for the propagation of the quantum wave-function. The rotation is treated by decomposition of the HF wave-function in its angular momentum components

Quantal density functional theory

CERN Document Server

Sahni, Viraht

2016-01-01

This book deals with quantal density functional theory (QDFT) which is a time-dependent local effective potential theory of the electronic structure of matter. The treated time-independent QDFT constitutes a special case. In the 2nd edition, the theory is extended to include the presence of external magnetostatic fields. The theory is a description of matter based on the ‘quantal Newtonian’ first and second laws which is in terms of “classical” fields that pervade all space, and their quantal sources. The fields, which are explicitly defined, are separately representative of electron correlations due to the Pauli exclusion principle, Coulomb repulsion, correlation-kinetic, correlation-current-density, and correlation-magnetic effects. The book further describes Schrödinger theory from the new physical perspective of fields and quantal sources. It also describes traditional Hohenberg-Kohn-Sham DFT, and explains via QDFT the physics underlying the various energy functionals and functional derivatives o...

Reduced density matrix functional theory via a wave function based approach

Energy Technology Data Exchange (ETDEWEB)

Schade, Robert; Bloechl, Peter [Institute for Theoretical Physics, Clausthal University of Technology, Clausthal (Germany); Pruschke, Thomas [Institute for Theoretical Physics, University of Goettingen, Goettingen (Germany)

2016-07-01

We propose a new method for the calculation of the electronic and atomic structure of correlated electron systems based on reduced density matrix functional theory (rDMFT). The density-matrix functional is evaluated on the fly using Levy's constrained search formalism. The present implementation rests on a local approximation of the interaction reminiscent to that of dynamical mean field theory (DMFT). We focus here on additional approximations to the exact density-matrix functional in the local approximation and evaluate their performance.

A real-space stochastic density matrix approach for density functional electronic structure.

Science.gov (United States)

Beck, Thomas L

2015-12-21

The recent development of real-space grid methods has led to more efficient, accurate, and adaptable approaches for large-scale electrostatics and density functional electronic structure modeling. With the incorporation of multiscale techniques, linear-scaling real-space solvers are possible for density functional problems if localized orbitals are used to represent the Kohn-Sham energy functional. These methods still suffer from high computational and storage overheads, however, due to extensive matrix operations related to the underlying wave function grid representation. In this paper, an alternative stochastic method is outlined that aims to solve directly for the one-electron density matrix in real space. In order to illustrate aspects of the method, model calculations are performed for simple one-dimensional problems that display some features of the more general problem, such as spatial nodes in the density matrix. This orbital-free approach may prove helpful considering a future involving increasingly parallel computing architectures. Its primary advantage is the near-locality of the random walks, allowing for simultaneous updates of the density matrix in different regions of space partitioned across the processors. In addition, it allows for testing and enforcement of the particle number and idempotency constraints through stabilization of a Feynman-Kac functional integral as opposed to the extensive matrix operations in traditional approaches.

MO-HF-C alloy composition

International Nuclear Information System (INIS)

Whelan, E.P.; Kalns, E.

1987-01-01

This patent describes, as an article of manufacture, a cast ingot of a molybdenum-hafnium-carbon alloy consisting essentially by weight of about 0.6% to about 1% Hf, about 0.045% to about 0.08% C, and the balance essentially molybdenum. The amount of Hf and C present are substantially stoichiometric with respect to HfC and within about +-15% of stoichiometry. The ingot is characterized in that it has a substantially less tendency to crack compared to alloys containing Hf in excess of about 1% by weight and carbon in excess of 0.08% by weight, without substantial diminution in strength properties of the alloy

Decay of autoionizing states in time-dependent density functional and reduced density matrix functional theory

Energy Technology Data Exchange (ETDEWEB)

Kapoor, Varun; Brics, Martins; Bauer, Dieter [Institut fuer Physik, Universitaet Rostock, 18051 Rostock (Germany)

2013-07-01

Autoionizing states are inaccessible to time-dependent density functional theory (TDDFT) using known, adiabatic Kohn-Sham (KS) potentials. We determine the exact KS potential for a numerically exactly solvable model Helium atom interacting with a laser field that is populating an autoionizing state. The exact single-particle density of the population in the autoionizing state corresponds to that of the energetically lowest quasi-stationary state in the exact KS potential. We describe how this exact potential controls the decay by a barrier whose height and width allows for the density to tunnel out and decay with the same rate as in the ab initio time-dependent Schroedinger calculation. However, devising a useful exchange-correlation potential that is capable of governing such a scenario in general and in more complex systems is hopeless. As an improvement over TDDFT, time-dependent reduced density matrix functional theory has been proposed. We are able to obtain for the above described autoionization process the exact time-dependent natural orbitals (i.e., the eigenfunctions of the exact, time-dependent one-body reduced density matrix) and study the potentials that appear in the equations of motion for the natural orbitals and the structure of the two-body density matrix expanded in them.

Structural, morphological, optical and photoluminescence properties of HfO2 thin films

International Nuclear Information System (INIS)

Ma, C.Y.; Wang, W.J.; Wang, J.; Miao, C.Y.; Li, S.L.; Zhang, Q.Y.

2013-01-01

Nanocrystalline monoclinic HfO 2 films with an average crystal size of 4.2–14.8 nm were sputter deposited under controlled temperatures and their structural characteristics and optical and photoluminescence properties have been evaluated. Structural investigations indicate that monoclinic HfO 2 films grown at higher temperatures above 400 °C are highly oriented along the (− 111) direction. The lattice expansion increases with diminishing HfO 2 crystalline size below 6.8 nm while maximum lattice expansion occurs with highly oriented monoclinic HfO 2 of crystalline size about 14.8 nm. The analysis of atomic force microscopy shows that the film growth at 600 °C can be attributed to the surface-diffusion-dominated growth. The intensity of the shoulderlike band that initiates at ∼ 5.7 eV and saturates at 5.94 eV shows continued increase with increasing crystalline size, which is intrinsic to nanocrystalline monoclinic HfO 2 films. Optical band gap varies in the range 5.40 ± 0.03–5.60 ± 0.03 eV and is slightly decreased with the increase in crystalline size. The luminescence band at 4.0 eV of HfO 2 films grown at room temperature can be ascribed to the vibronic transition of excited OH · radical while the emission at 3.2–3.3 eV for the films grown at all temperatures was attributed to the radiative recombination at impurity and/or defect centers. - Highlights: • Nanocrystalline monoclinic HfO 2 films were sputter deposited. • Structural, optical and photoluminescence properties were studied. • To analyze the scaling behavior using the power spectral density • Optical and photoluminescence properties strongly depend on film growth temperature

Centrifugal stretching along the ground state band of 168Hf

International Nuclear Information System (INIS)

Costin, A.; Pietralla, N.; Reese, M.; Moeller, O.; Ai, H.; Casten, R. F.; Heinz, A.; McCutchan, E. A.; Meyer, D. A.; Qian, J.; Werner, V.; Dusling, K.; Fitzpatrick, C. R.; Guerdal, G.; Petkov, P.; Rainovski, G.

2009-01-01

The lifetimes of the J π =4 + , 6 + , 8 + , and 10 + levels along the ground state band in 168 Hf were measured by means of the recoil distance Doppler shift (RDDS) method using the New Yale Plunger Device (NYPD) and the SPEEDY detection array at Wright Nuclear Structure Laboratory of Yale University. Excited states in 168 Hf were populated using the 124 Sn( 48 Ti,4n) fusion evaporation reaction. The new lifetime values are sufficiently precise to clearly prove the increase of quadrupole deformation as a function of angular momentum in the deformed nucleus 168 Hf. The data agree with the predictions from the geometrical confined β-soft (CBS) rotor model that involves centrifugal stretching in a soft potential

Oxidation Study of an Ultra High Temperature Ceramic Coatings Based on HfSiCN

Science.gov (United States)

Sacksteder, Dagny; Waters, Deborah L.; Zhu, Dongming

2018-01-01

High temperature fiber-reinforced ceramic matrix composites (CMCs) are important for aerospace applications because of their low density, high strength, and significantly higher-temperature capabilities compared to conventional metallic systems. The use of the SiCf/SiC and Cf/SiC CMCs allows the design of lighter-weight, more fuel efficient aircraft engines and also more advanced spacecraft airframe thermal protection systems. However, CMCs have to be protected with advanced environmental barrier coatings when they are incorporated into components for the harsh environments such as in aircraft engine or spacecraft applications. In this study, high temperature oxidation kinetics of an advanced HfSiCN coating on Cf/SiC CMC substrates were investigated at 1300 C, 1400 C, and 1500 C by using thermogravimetric analysis (TGA). The coating oxidation reaction parabolic rate constant and activation energy were estimated from the experimental results. The oxidation reaction studies showed that the coatings formed the most stable, predominant HfSiO4-HfO2 scales at 1400 C. A peroxidation test at 1400 C then followed by subsequent oxidation tests at various temperatures also showed more adherent scales and slower scale growth because of reduced the initial transient oxidation stage and increased HfSiO4-HfO2 content in the scales formed on the HfSiCN coatings.

The rotational excitation of HF by H

Science.gov (United States)

Desrousseaux, Benjamin; Lique, François

2018-06-01

The HF molecule is a key tracer of molecular hydrogen in diffuse interstellar medium (ISM). Accurate modelling of the HF abundance in such media requires one to model its excitation by both radiation and collisions. In diffuse ISM, the dominant collisional partners are atomic and molecular hydrogen. We report quantum time-independent calculations of collisional cross-sections and rate coefficients for the rotational excitation of HF by H. The reactive hydrogen exchange channels are taken into account in the scattering calculations. For the first time, HF-H rate coefficients are provided for temperature ranging from 10 to 500 K. The strongest collision-induced rotational HF transitions are those with Δj = 1, and the order of magnitude of the new HF-H rate coefficients is similar to that of the HF-H2 ones previously computed. As a first application, we simulate the excitation of HF by both H and H2 in typical diffuse ISM. We show that, depending on the rotational transition, hydrogen atoms increase or decrease the simulated excitation temperatures compared to collisional excitation only due to H2 molecules. Such results suggest that the new HF-H collisional data have to be used for properly modelling the abundance of HF in diffuse ISM.

Response of the convecting high-latitude F layer to a powerful HF wave

Directory of Open Access Journals (Sweden)

G. I. Mingaleva

1997-10-01

Full Text Available A numerical model of the high-latitude ionosphere, which takes into account the convection of the ionospheric plasma, has been developed and utilized to simulate the F-layer response at auroral latitudes to high-power radio waves. The model produces the time variations of the electron density, positive ion velocity, and ion and electron temperature profiles within a magnetic field tube carried over an ionospheric heater by the convection electric field. The simulations have been performed for the point with the geographic coordinates of the ionospheric HF heating facility near Tromso, Norway, when it is located near the midnight magnetic meridian. The calculations have been made for equinox, at high-solar-activity, and low-geomagnetic-activity conditions. The results indicate that significant variations of the electron temperature, positive ion velocity, and electron density profiles can be produced by HF heating in the convecting high-latitude F layer.

Response of the convecting high-latitude F layer to a powerful HF wave

Directory of Open Access Journals (Sweden)

G. I. Mingaleva

Full Text Available A numerical model of the high-latitude ionosphere, which takes into account the convection of the ionospheric plasma, has been developed and utilized to simulate the F-layer response at auroral latitudes to high-power radio waves. The model produces the time variations of the electron density, positive ion velocity, and ion and electron temperature profiles within a magnetic field tube carried over an ionospheric heater by the convection electric field. The simulations have been performed for the point with the geographic coordinates of the ionospheric HF heating facility near Tromso, Norway, when it is located near the midnight magnetic meridian. The calculations have been made for equinox, at high-solar-activity, and low-geomagnetic-activity conditions. The results indicate that significant variations of the electron temperature, positive ion velocity, and electron density profiles can be produced by HF heating in the convecting high-latitude F layer.

Self-Interaction Error in Density Functional Theory: An Appraisal.

Science.gov (United States)

Bao, Junwei Lucas; Gagliardi, Laura; Truhlar, Donald G

2018-05-03

Self-interaction error (SIE) is considered to be one of the major sources of error in most approximate exchange-correlation functionals for Kohn-Sham density-functional theory (KS-DFT), and it is large with all local exchange-correlation functionals and with some hybrid functionals. In this work, we consider systems conventionally considered to be dominated by SIE. For these systems, we demonstrate that by using multiconfiguration pair-density functional theory (MC-PDFT), the error of a translated local density-functional approximation is significantly reduced (by a factor of 3) when using an MCSCF density and on-top density, as compared to using KS-DFT with the parent functional; the error in MC-PDFT with local on-top functionals is even lower than the error in some popular KS-DFT hybrid functionals. Density-functional theory, either in MC-PDFT form with local on-top functionals or in KS-DFT form with some functionals having 50% or more nonlocal exchange, has smaller errors for SIE-prone systems than does CASSCF, which has no SIE.

Simultaneous analysis of rotational and vibrational-rotational spectra of DF and HF to obtain irreducible molecular constants for HF

International Nuclear Information System (INIS)

Horiai, Koui; Uehara, Hiromichi

2011-01-01

Graphical abstract: Available rotational and vibrational-rotational spectral lines of DF and HF are analyzed simultaneously using a non-Born-Oppenheimer effective Hamiltonian. Research highlights: → Simultaneous analysis of DF and HF spectral data. → Application of a non-Born-Oppenheimer effective Hamiltonian. → Twenty irreducible molecular constants for HF have been determined. - Abstract: Analytic expressions of corrections for the breakdown of the Born-Oppenheimer approximation to Dunham's Y ij with optimal parameters, i.e., determinable clusters of expansion coefficients, are applied to a data analysis of the rotational and vibrational-rotational transitions of HF reported in the literature. All the available spectral lines of the two isotopologues, DF and HF, are simultaneously fitted to a single set of molecular parameters of HF within experimental errors. Fitting of a data set of 595 spectral transitions for DF and HF has generated only 20 minimal independent parameter values, i.e., 'irreducible' molecular constants of HF, that are sufficient to precisely generate 82 Y ij coefficients and 144 band constants in total: 41 Y ij and 72 band constants each for DF and HF.

Density functional theory and parallel processing

International Nuclear Information System (INIS)

Ward, R.C.; Geist, G.A.; Butler, W.H.

1987-01-01

The authors demonstrate a method for obtaining the ground state energies and charge densities of a system of atoms described within density functional theory using simulated annealing on a parallel computer

Rational Density Functional Selection Using Game Theory.

Science.gov (United States)

McAnanama-Brereton, Suzanne; Waller, Mark P

2018-01-22

Theoretical chemistry has a paradox of choice due to the availability of a myriad of density functionals and basis sets. Traditionally, a particular density functional is chosen on the basis of the level of user expertise (i.e., subjective experiences). Herein we circumvent the user-centric selection procedure by describing a novel approach for objectively selecting a particular functional for a given application. We achieve this by employing game theory to identify optimal functional/basis set combinations. A three-player (accuracy, complexity, and similarity) game is devised, through which Nash equilibrium solutions can be obtained. This approach has the advantage that results can be systematically improved by enlarging the underlying knowledge base, and the deterministic selection procedure mathematically justifies the density functional and basis set selections.

MOHOS-type memory performance using HfO{sub 2} nanoparticles as charge trapping layer and low temperature annealing

Energy Technology Data Exchange (ETDEWEB)

Molina, Joel, E-mail: jmolina@inaoep.mx [National Institute of Astrophysics, Optics and Electronics. Electronics Department, Luis Enrique Erro 1, Tonantzintla, Puebla 72000 (Mexico); Ortega, Rafael; Calleja, Wilfrido; Rosales, Pedro; Zuniga, Carlos; Torres, Alfonso [National Institute of Astrophysics, Optics and Electronics. Electronics Department, Luis Enrique Erro 1, Tonantzintla, Puebla 72000 (Mexico)

2012-09-20

Highlights: Black-Right-Pointing-Pointer HfO{sub 2} nanoparticles used as charge trapping layer in MOHOS memory devices. Black-Right-Pointing-Pointer Increasing HfO{sub 2} nanoparticles concentration enhances charge injection and trapping. Black-Right-Pointing-Pointer Enhancement of memory performance with low temperature annealing. Black-Right-Pointing-Pointer Charge injection is done without using any hot-carrier injection mechanism. Black-Right-Pointing-Pointer Using injected charge density is better for comparison of scaled memory devices. - Abstract: In this work, HfO{sub 2} nanoparticles (np-HfO{sub 2}) are embedded within a spin-on glass (SOG)-based oxide matrix and used as a charge trapping layer in metal-oxide-high-k-oxide-silicon (MOHOS)-type memory applications. This charge trapping layer is obtained by a simple sol-gel spin coating method after using different concentrations of np-HfO{sub 2} and low temperature annealing (down to 425 Degree-Sign C) in order to obtain charge-retention characteristics with a lower thermal budget. The memory's charge trapping characteristics are quantized by measuring both the flat-band voltage shift of MOHOS capacitors (writing/erasing operations) and their programming retention times after charge injection while correlating all these data to np-HfO{sub 2} concentration and annealing temperature. Since a large memory window has been obtained for our MOHOS memory, the relatively easy injection/annihilation (writing/erasing) of charge injected through the substrate opens the possibility to use this material as an effective charge trapping layer. It is shown that by using lower annealing temperatures for the charge trapping layer, higher densities of injected charge are obtained along with enhanced retention times. In conclusion, by using np-HfO{sub 2} as charge trapping layer in memory devices, moderate programming and retention characteristics have been obtained by this simple and yet low-cost spin-coating method.

Conformational and vibrational analysis of 5-hydroxy 2-nitrobenzaldehyde by AB initio hartree-fock, density functional theory calculations

International Nuclear Information System (INIS)

Cinakli, S.; Sert, Y.; Boeyuekata, M.; Ucun, F.

2010-01-01

The vibrational spectra of benzaldehyde and its derivatives have been studied earlier. The substitution of a functional group changes the spectra markedly. Recent spectroscopic studies of the benzaldehyde and their derivatives have been motivated because the vibrational spectra are very useful for understanding of specific biological process and in the analysis of relatively complex systems. The optimized molecular structure, vibrational frequencies and corresponding vibrational assignments, the total energy calculations, relative energies, the mean vibrational deviations of the two planar O-cis and O-trans roomers of 5-Hydroxy 2-nitrobenzaldehydes have been calculated using ab initio Hartree Fock (HF) and Density Functional Theory (B3LYP) with 6-311++G(d,p) basis set. All computations have been performed on personal computer using the Gaussian 03 program package. The calculations were adapted to Cs symmetries of all the molecules. The O-trans rotomers with lower energy of all the molecules have been found as preferential rotomers in the ground state.

Electronic excitation induced defect dynamics in HfO2 based MOS devices investigated by in-situ electrical measurements

Science.gov (United States)

Manikanthababu, N.; Vajandar, S.; Arun, N.; Pathak, A. P.; Asokan, K.; Osipowicz, T.; Basu, T.; Nageswara Rao, S. V. S.

2018-03-01

In-situ I-V and C-V characterization studies were carried out to determine the device quality of atomic layer deposited HfO2 (2.7 nm)/SiO2 (0.6 nm)/Si-based metal oxide semiconductor devices during 120 MeV Ag ion irradiation. The influence of various tunneling mechanisms has been investigated by analyzing the I-V characteristics as a function of ion fluence. The nature of the defects created is tentatively identified by the determination of the significant tunneling processes. While the ion induced annealing of defects is observed at lower fluences, ion induced intermixing and radiation damage is found to be significant at higher fluences. The C-V characteristics also reveal significant changes at the interface and oxide trap densities: an increase in the oxide layer thickness occurs through the formation of an HfSiO interlayer. The interlayer is due to the swift heavy ion induced intermixing, which has been confirmed by X-TEM and X-ray photoelectron spectroscopy measurements.

Subsystem density functional theory with meta-generalized gradient approximation exchange-correlation functionals.

Science.gov (United States)

Śmiga, Szymon; Fabiano, Eduardo; Laricchia, Savio; Constantin, Lucian A; Della Sala, Fabio

2015-04-21

We analyze the methodology and the performance of subsystem density functional theory (DFT) with meta-generalized gradient approximation (meta-GGA) exchange-correlation functionals for non-bonded molecular systems. Meta-GGA functionals depend on the Kohn-Sham kinetic energy density (KED), which is not known as an explicit functional of the density. Therefore, they cannot be directly applied in subsystem DFT calculations. We propose a Laplacian-level approximation to the KED which overcomes this limitation and provides a simple and accurate way to apply meta-GGA exchange-correlation functionals in subsystem DFT calculations. The so obtained density and energy errors, with respect to the corresponding supermolecular calculations, are comparable with conventional approaches, depending almost exclusively on the approximations in the non-additive kinetic embedding term. An embedding energy error decomposition explains the accuracy of our method.

Stabilization effect of a strong HF electrical field on beam-plasma interaction in a relativistic plasma waveguide

International Nuclear Information System (INIS)

El-Shorbagy, K.H.

2000-07-01

The influence effect of a strong HF electrical field on the excitation of surface waves by an electron beam under the development of instability of low-density electron beam passing through plane relativistic plasma is investigated. Starting from the two fluid plasma model we separate the problem into two parts. The 'temporal' (dynamical) part enables us to find the frequencies and growth rates of unstable waves. This part within the redefinition of natural (eigen) frequencies coincide with the system describing HF suppression of the Buneman instability in a uniform unbounded plasma. Natural frequencies of oscillations and spatial distribution of the amplitude of the self-consistent electrical field are obtained by solving a boundary value problem ('spatial' part) considering a specific spatial distribution of plasma density. Plasma electrons are considered to have a relativistic velocity. It is shown that a HF electric field has no essential influence on dispersion characteristics of unstable surface waves excited in a relativistic plasma waveguide by a low-density electron beam. The region of instability only slightly narrowing and the growth rate decreases by a small parameter and this result has been reduced compared to nonrelativistic plasma. Also, it is found that the plasma electrons have not affected the solution of the space part of the problem. (author)

Coulomb-nuclear interference measurements of 168Yb, 176Hf, 178Hf, and 180Hf and lifetime measurements in 186Hg

International Nuclear Information System (INIS)

Nettles, W.G.

1979-01-01

Alpha scattering measurements were performed at center-of-mass energies near the Coulomb barrier. These energies allow for nuclear as well as pure Coulomb forces to play a significant role in the excitation process. The interference of these two forces is very sensitive to the sign of the E4 ground-state moment, whereas pure Coulomb excitation is not. Systematics of the E4 moments of the rare earth mass region indicate a transition in the magnitude and sign of the reduced matrix element of the M(E4) operator between 0 + and 4 + states from small and positive to large and negative between Yb and W. Previous Coulomb-nuclear interference measurements show that this reduced matrix element for 180 Hf is large and negative. The present results agree with that conclusion. It is also shown that the above reduced matrix element for 178 Hf, like that of 180 Hf, is large and negative. The small and positive moment (matrix element) for 168 Yb is seen to be consistent with the experimental data. No conclusions are drawn for the E4 moment in 176 Hf. The measurement of nuclear lifetimes shorter than 500 ps requires the use of plastic scintilltor detectors. These detectors, however have very poor energy resolution. A system is described that uses plastic scintillators with a magnetic lens spectrometer for energy selection. The system was used to measure the lifetime of the 522-keV 0 + sate in 186 Hf. A data analysis method using higher-order distribution moments is also presented

Uniform magnetic fields in density-functional theory

Science.gov (United States)

Tellgren, Erik I.; Laestadius, Andre; Helgaker, Trygve; Kvaal, Simen; Teale, Andrew M.

2018-01-01

We construct a density-functional formalism adapted to uniform external magnetic fields that is intermediate between conventional density functional theory and Current-Density Functional Theory (CDFT). In the intermediate theory, which we term linear vector potential-DFT (LDFT), the basic variables are the density, the canonical momentum, and the paramagnetic contribution to the magnetic moment. Both a constrained-search formulation and a convex formulation in terms of Legendre-Fenchel transformations are constructed. Many theoretical issues in CDFT find simplified analogs in LDFT. We prove results concerning N-representability, Hohenberg-Kohn-like mappings, existence of minimizers in the constrained-search expression, and a restricted analog to gauge invariance. The issue of additivity of the energy over non-interacting subsystems, which is qualitatively different in LDFT and CDFT, is also discussed.

Structure of single-particle nuclear densities from Hartree-Fock theory and model independent analysis

International Nuclear Information System (INIS)

Starodubskij, V.E.; Shaginyan, V.R.

1979-01-01

Friar-Negele method is applied to determine the static densities of neutrons and nuclear matter from the fast proton-nuclei elastic scattering data. This model-independent analysis (MIA) has been carried out for 28 Si, sup(32,34)S, sup(40,42,44,48)Ca, 48 Ti, sup(58,60)Ni, 90 Zr, 208 Pb nuclei. The binding energies, rms radii, densities and scattering cross sections of 1 GeV-proton are calculated in the framework of the Hartree-Fock theory (HF) with Skyrme's interaction. The HF and MIA densities and cross sections have been compared to draw a conclusion on the quality of the HF densities. Calculation of the cross sections has included the spin-orbit interaction with parameters taken from the polarization data

density functional theory approach

Indian Academy of Sciences (India)

YOGESH ERANDE

2017-07-27

Jul 27, 2017 ... a key role in all optical switching devices, since their optical properties can be .... optimized in the gas phase using Density Functional Theory. (DFT).39 The ...... The Mediation of Electrostatic Effects by Sol- vents J. Am. Chem.

Surface modelling on heavy atom crystalline compounds: HfO{sub 2} and UO{sub 2} fluorite structures

Energy Technology Data Exchange (ETDEWEB)

Evarestov, Robert [Department of Quantum Chemistry, St. Petersburg State University, 26 Universitetsky Prospect, Peterhof, St. Petersburg 198504 (Russian Federation)], E-mail: re1973@re1973.spb.edu; Bandura, Andrei; Blokhin, Eugeny [Department of Quantum Chemistry, St. Petersburg State University, 26 Universitetsky Prospect, Peterhof, St. Petersburg 198504 (Russian Federation)

2009-01-15

The study of the bulk and surface properties of cubic (fluorite structure) HfO{sub 2} and UO{sub 2} was performed using the hybrid Hartree-Fock density functional theory linear combination of atomic orbitals simulations via the CRYSTAL06 computer code. The Stuttgart small-core pseudopotentials and corresponding basis sets were used for the core-valence interactions. The influence of relativistic effects on the structure and properties of the systems was studied. It was found that surface properties of Mott-Hubbard dielectric UO{sub 2} differ from those found for other metal oxides with the closed-shell configuration of d-electrons.

Strong Correlation in Kohn-Sham Density Functional Theory

NARCIS (Netherlands)

Malet, F.; Gori Giorgi, P.

2012-01-01

We use the exact strong-interaction limit of the Hohenberg-Kohn energy density functional to approximate the exchange-correlation energy of the restricted Kohn-Sham scheme. Our approximation corresponds to a highly nonlocal density functional whose functional derivative can be easily constructed,

Multiconfiguration Pair-Density Functional Theory Outperforms Kohn-Sham Density Functional Theory and Multireference Perturbation Theory for Ground-State and Excited-State Charge Transfer.

Science.gov (United States)

Ghosh, Soumen; Sonnenberger, Andrew L; Hoyer, Chad E; Truhlar, Donald G; Gagliardi, Laura

2015-08-11

The correct description of charge transfer in ground and excited states is very important for molecular interactions, photochemistry, electrochemistry, and charge transport, but it is very challenging for Kohn-Sham (KS) density functional theory (DFT). KS-DFT exchange-correlation functionals without nonlocal exchange fail to describe both ground- and excited-state charge transfer properly. We have recently proposed a theory called multiconfiguration pair-density functional theory (MC-PDFT), which is based on a combination of multiconfiguration wave function theory with a new type of density functional called an on-top density functional. Here we have used MC-PDFT to study challenging ground- and excited-state charge-transfer processes by using on-top density functionals obtained by translating KS exchange-correlation functionals. For ground-state charge transfer, MC-PDFT performs better than either the PBE exchange-correlation functional or CASPT2 wave function theory. For excited-state charge transfer, MC-PDFT (unlike KS-DFT) shows qualitatively correct behavior at long-range with great improvement in predicted excitation energies.

Functional renormalization group and Kohn-Sham scheme in density functional theory

Science.gov (United States)

Liang, Haozhao; Niu, Yifei; Hatsuda, Tetsuo

2018-04-01

Deriving accurate energy density functional is one of the central problems in condensed matter physics, nuclear physics, and quantum chemistry. We propose a novel method to deduce the energy density functional by combining the idea of the functional renormalization group and the Kohn-Sham scheme in density functional theory. The key idea is to solve the renormalization group flow for the effective action decomposed into the mean-field part and the correlation part. Also, we propose a simple practical method to quantify the uncertainty associated with the truncation of the correlation part. By taking the φ4 theory in zero dimension as a benchmark, we demonstrate that our method shows extremely fast convergence to the exact result even for the highly strong coupling regime.

Density functional theory: Foundations reviewed

Energy Technology Data Exchange (ETDEWEB)

Kryachko, Eugene S., E-mail: eugene.kryachko@ulg.ac.be [Bogolyubov Institute for Theoretical Physics, Kiev, 03680 (Ukraine); Ludeña, Eduardo V., E-mail: popluabe@yahoo.es [Centro de Química, Instituto Venezolano de Investigaciones Científicas, IVIC, Apartado 21827, Caracas 1020-A (Venezuela, Bolivarian Republic of); Prometheus Program, Senescyt (Ecuador); Grupo Ecuatoriano para el Estudio Experimental y Teórico de Nanosistemas, GETNano, USFQ, N104-E, Quito (Ecuador); Escuela Politécnica Superior del Litoral, ESPOL, Guayaquil (Ecuador)

2014-11-10

Guided by the above motto (quotation), we review a broad range of issues lying at the foundations of Density Functional Theory, DFT, a theory which is currently omnipresent in our everyday computational study of atoms and molecules, solids and nano-materials, and which lies at the heart of modern many-body computational technologies. The key goal is to demonstrate that there are definitely the ways to improve DFT. We start by considering DFT in the larger context provided by reduced density matrix theory (RDMT) and natural orbital functional theory (NOFT), and examine the implications that N-representability conditions on the second-order reduced density matrix (2-RDM) have not only on RDMT and NOFT but, also, by extension, on the functionals of DFT. This examination is timely in view of the fact that necessary and sufficient N-representability conditions on the 2-RDM have recently been attained. In the second place, we review some problems appearing in the original formulation of the first Hohenberg–Kohn theorem which is still a subject of some controversy. In this vein we recall Lieb’s comment on this proof and the extension to this proof given by Pino et al. (2009), and in this context examine the conditions that must be met in order that the one-to-one correspondence between ground-state densities and external potentials remains valid for finite subspaces (namely, the subspaces where all Kohn–Sham solutions are obtained in practical applications). We also consider the issue of whether the Kohn–Sham equations can be derived from basic principles or whether they are postulated. We examine this problem in relation to ab initio DFT. The possibility of postulating arbitrary Kohn–Sham-type equations, where the effective potential is by definition some arbitrary mixture of local and non-local terms, is discussed. We also deal with the issue of whether there exists a universal functional, or whether one should advocate instead the construction of problem

Comparison of precursors for pulsed metal-organic chemical vapor deposition of HfO2 high-K dielectric thin films

International Nuclear Information System (INIS)

Teren, Andrew R.; Thomas, Reji; He, Jiaqing; Ehrhart, Peter

2005-01-01

Hafnium oxide films were deposited on Si(100) substrates using pulsed metal-organic chemical vapor deposition (CVD) and evaluated for high-K dielectric applications. Three types of precursors were tested: two oxygenated ones, Hf butoxide-dmae and Hf butoxide-mmp, and an oxygen-free one, Hf diethyl-amide. Depositions were carried out in the temperature range of 350-650 deg. C, yielding different microstructures ranging from amorphous to crystalline, monoclinic, films. The films were compared on the basis of growth rate, phase development, density, interface characteristics, and electrical properties. Some specific features of the pulsed injection technique are considered. For low deposition temperatures the growth rate for the amide precursor was significantly higher than for the mixed butoxide precursors. A thickness-dependent amorphous to crystalline phase transition temperature was found for all precursors. There is an increase of the film density along with the deposition temperature from values as low as 5 g/cm 3 at 350 deg. C to values close to the bulk value of 9.7 g/cm 3 at 550 deg. C. Crystallization is observed in the same temperature range for films of typically 10-20 nm thickness. However, annealing studies show that this density increase is not simply related to the crystallization of the films. Similar electrical properties could be observed for all precursors and the dielectric constant of the films reaches values similar to the best values reported for bulk crystalline HfO 2

Linear scaling of density functional algorithms

International Nuclear Information System (INIS)

Stechel, E.B.; Feibelman, P.J.; Williams, A.R.

1993-01-01

An efficient density functional algorithm (DFA) that scales linearly with system size will revolutionize electronic structure calculations. Density functional calculations are reliable and accurate in determining many condensed matter and molecular ground-state properties. However, because current DFA's, including methods related to that of Car and Parrinello, scale with the cube of the system size, density functional studies are not routinely applied to large systems. Linear scaling is achieved by constructing functions that are both localized and fully occupied, thereby eliminating the need to calculate global eigenfunctions. It is, however, widely believed that exponential localization requires the existence of an energy gap between the occupied and unoccupied states. Despite this, the authors demonstrate that linear scaling can still be achieved for metals. Using a linear scaling algorithm, they have explicitly constructed localized, almost fully occupied orbitals for the quintessential metallic system, jellium. The algorithm is readily generalizable to any system geometry and Hamiltonian. They will discuss the conceptual issues involved, convergence properties and scaling for their new algorithm

Density-functional, density-functional tight-binding, and wave-function calculations on biomolecular systems

Czech Academy of Sciences Publication Activity Database

Kubař, Tomáš; Jurečka, Petr; Černý, Jiří; Řezáč, Jan; Otyepka, M.; Valdes, Haydee; Hobza, Pavel

2007-01-01

Roč. 111, č. 26 (2007), s. 5642-5647 ISSN 1089-5639 R&D Projects: GA MŠk LC512; GA AV ČR IAA400550510; GA ČR(CZ) GD203/05/H001; GA ČR GA203/05/0009 Institutional research plan: CEZ:AV0Z40550506 Keywords : density functional theory * empirical dispersion-energy term * non-covalent interactions Subject RIV: CF - Physical ; Theoretical Chemistry Impact factor: 2.918, year: 2007

Saturated steams pressure of HfCl4-KCl molten mixtures

International Nuclear Information System (INIS)

Salyulev, A.B.; Smirnov, M.V.; Kudyakov, V.Ya.

1980-01-01

A bellows null pressure gauge and the dynamic method were used to measure the total and partial pressures of saturated vapors of individual components of molten HfCl 4 -KCl mixtures, as a function of temperature (260 to 1000 deg C) and composition (1.9 to 64.3 mol.% HfCl 4 ). Empirical equations expressing the relationship between pressure and temperature are presented. It is shown that in molten mixtures of hafnium tetrachloride with chlorides of alkaline metals its partial pressure dramatically increases when potassium chloride substitutes for cesium chloride

The force distribution probability function for simple fluids by density functional theory.

Science.gov (United States)

Rickayzen, G; Heyes, D M

2013-02-28

Classical density functional theory (DFT) is used to derive a formula for the probability density distribution function, P(F), and probability distribution function, W(F), for simple fluids, where F is the net force on a particle. The final formula for P(F) ∝ exp(-AF(2)), where A depends on the fluid density, the temperature, and the Fourier transform of the pair potential. The form of the DFT theory used is only applicable to bounded potential fluids. When combined with the hypernetted chain closure of the Ornstein-Zernike equation, the DFT theory for W(F) agrees with molecular dynamics computer simulations for the Gaussian and bounded soft sphere at high density. The Gaussian form for P(F) is still accurate at lower densities (but not too low density) for the two potentials, but with a smaller value for the constant, A, than that predicted by the DFT theory.

Excited electronic states of MnO{sub 4}{sup −}: Challenges for wavefunction and density functional response theories

Energy Technology Data Exchange (ETDEWEB)

Almeida, Nuno M.S.; McKinlay, Russell G.; Paterson, Martin J., E-mail: m.j.paterson@hw.ac.uk

2015-01-13

Highlights: • Linear response coupled cluster hierarchy CCS, CC2, CCSD, CC3 applied to lowest excited states of MnO{sub 4}{sup −}. • Unphysical results obtained for approximate CCn methods. • Failure traced to very large singles amplitudes. • HF and RASSCF calculations on ground state show strong correlations give very poor HF single particle picture. • TD-CAM-B3LYP describes LMCT states with reasonable accuracy. - Abstract: The lowest excited electronic states of the permanganate ion MnO{sub 4}{sup −} are calculated using a hierarchy of coupled cluster response approaches, as well as time-dependent density functional theory. It is shown that while full linear response coupled cluster with singles and doubles (or higher) performs well, that permanganate represents a stern test for approximate coupled cluster response models, and that problems can be traced to very large orbital relaxation effects. TD-DFT is reasonably robust although errors around 0.6 eV are still observed. In order to further investigate the strong correlations prevalent in the electronic ground state large-scale RASSCF calculations were also performed. Again very large orbital relaxation in the correlated wavefunction is observed. Although the system can qualitatively be described by a single configuration, multi-reference diagnostic values show that care must be taken in this and similar metal complexes.

Dependence of the elastic properties of the early-transition-metal monoborides on their electronic structures: A density functional theory study

Energy Technology Data Exchange (ETDEWEB)

Xu, Xuewen, E-mail: xuxuewen@hebut.edu.cn [School of Materials Science and Engineering, Hebei University of Technology, Tianjin 300130 (China); Fu, Kun [School of Computer Science and Engineering, Hebei University of Technology, Tianjin 300130 (China); Li, Lanlan; Lu, Zunming; Zhang, Xinghua; Fan, Ying; Lin, Jing; Liu, Guodong; Luo, Hongzhi; Tang, Chengchun [School of Materials Science and Engineering, Hebei University of Technology, Tianjin 300130 (China)

2013-06-15

We systematically investigated the crystal structure, stability, elastic properties, chemical bonding and electronic properties of the early-transition-metal monoborides (TMBs, where TM=Sc, Ti, V, Cr, Y, Zr, Nb, Mo, Hf, Mo, and W) using the ab initio calculations based on the density functional theory. The results indicated that all 11 TMBs crystallized to a CrB-type structure are thermodynamically and mechanically stable. The elastic constants were calculated using the finite strain method. The correlation between the electronic structure and elastic properties was discussed. YB was found to have high machinability (B/C{sub 44}=1.73) and low hardness (C{sub 44}=43 GPa). The weak interaction between the interleaved yttrium planes and weak pd bonding resulted in the good machinability of YB.

Determining characteristics of HF communications links using SuperDARN

Directory of Open Access Journals (Sweden)

J. M. Hughes

2002-07-01

Full Text Available Space weather effects can strongly influence high-frequency (HF communications by changing the ionospheric environment through which the radio waves propagate. Since many systems utilize HF communications, the ability to make real-time assessments of propagation conditions is an important part of space weather monitoring systems. In this paper, we present new techniques for measuring high-latitude HF communications link parameters using data from SuperDARN radars. These techniques use ground-scatter returns to define the variation in skip distance with frequency. From these data, the maximum usable frequency (MUF as a function of range is determined and ionospheric critical frequencies are estimated. These calculations are made in near-real-time and the results are made available on the World Wide Web. F-region critical frequencies calculated using this method show good agreement with ionosonde data.Key words. Ionosphere (active experiments; instruments and techniques – Radio science (ionospheric propagation

Determining characteristics of HF communications links using SuperDARN

Directory of Open Access Journals (Sweden)

J. M. Hughes

Full Text Available Space weather effects can strongly influence high-frequency (HF communications by changing the ionospheric environment through which the radio waves propagate. Since many systems utilize HF communications, the ability to make real-time assessments of propagation conditions is an important part of space weather monitoring systems. In this paper, we present new techniques for measuring high-latitude HF communications link parameters using data from SuperDARN radars. These techniques use ground-scatter returns to define the variation in skip distance with frequency. From these data, the maximum usable frequency (MUF as a function of range is determined and ionospheric critical frequencies are estimated. These calculations are made in near-real-time and the results are made available on the World Wide Web. F-region critical frequencies calculated using this method show good agreement with ionosonde data.

Key words. Ionosphere (active experiments; instruments and techniques – Radio science (ionospheric propagation

TID measurement using oblique transmissions of HF pulses

Science.gov (United States)

Galkin, Ivan; Reinisch, Bodo; Huang, Xueqin; Paznukhov, Vadym; Hamel, Ryan; Kozlov, Alexander; Belehaki, Anna

2017-04-01

The Traveling Ionospheric Disturbance (TID), a wave-like signature of moving plasma density modulation in the ionosphere, is widely acknowledged for its utility in backtracking the anomalous events responsible for the TID generation, and as a major inconvenience to high-frequency (HF) operational systems because of its deleterious impact on the accuracy of navigation and geolocation. The pilot project "Net-TIDE" for the real-time detection and evaluation of TIDs began its operation in 2016 based on the remote-sensing data from synchronized, network-coordinated HF sounding between pairs of DPS4D ionosondes at five participating observatories in Europe. Measurement of all signal properties (Doppler frequency, angle of arrival, and time-of-flight from transmitter to receiver) proved to be instrumental in detecting the TID and deducing the TID parameters: amplitude, wavelength, phase velocity, and direction of propagation. Processing of the measured HF signal data required a specialized signal processing technique that is capable of consistently extracting different signals that have propagated along different ionospheric paths. The multi-path signal environment proved to be the greatest challenge for the reliable TID specification by Net-TIDE, demanding the development of an intelligent system for "signal tracking". The intelligent system is based on a neural network model of a pre-attentive vision capable of extracting continuous signal tracks from the multi-path signal ensemble. Specific examples of the Net-TIDE algorithm suite operation and its suitability for a fully automated TID warning service are discussed.

Versatile Density Functionals for Computational Surface Science

DEFF Research Database (Denmark)

Wellendorff, Jess

Density functional theory (DFT) emerged almost 50 years ago. Since then DFT has established itself as the central electronic structure methodology for simulating atomicscale systems from a few atoms to a few hundred atoms. This success of DFT is due to a very favorable accuracy-to-computational c......Density functional theory (DFT) emerged almost 50 years ago. Since then DFT has established itself as the central electronic structure methodology for simulating atomicscale systems from a few atoms to a few hundred atoms. This success of DFT is due to a very favorable accuracy...... resampling techniques, thereby systematically avoiding problems with overfitting. The first ever density functional presenting both reliable accuracy and convincing error estimation is generated. The methodology is general enough to be applied to more complex functional forms with higher-dimensional fitting...

Interfacial and electrical properties of HfAlO/GaSb metal-oxide-semiconductor capacitors with sulfur passivation

International Nuclear Information System (INIS)

Tan Zhen; Zhao Lian-Feng; Wang Jing; Xu Jun

2014-01-01

Interfacial and electrical properties of HfAlO/GaSb metal-oxide-semiconductor capacitors (MOSCAPs) with sulfur passivation were investigated and the chemical mechanisms of the sulfur passivation process were carefully studied. It was shown that the sulfur passivation treatment could reduce the interface trap density D it of the HfAlO/GaSb interface by 35% and reduce the equivalent oxide thickness (EOT) from 8 nm to 4 nm. The improved properties are due to the removal of the native oxide layer, as was proven by x-ray photoelectron spectroscopy measurements and high-resolution cross-sectional transmission electron microscopy (HRXTEM) results. It was also found that GaSb-based MOSCAPs with HfAlO gate dielectrics have interfacial properties superior to those using HfO 2 or Al 2 O 3 dielectric layers. (condensed matter: electronic structure, electrical, magnetic, and optical properties)

The experimental charge-density approach in the evaluation of intermolecular interactions. Application of a new module of the XD programming package to several solids including a pentapeptide.

Science.gov (United States)

Abramov, Y A; Volkov, A; Wu, G; Coppens, P

2000-11-01

A new module interfaced to the XD programming package has been used in the evaluation of intermolecular interactions and lattice energies of the crystals of p-nitroaniline, L-asparagine monohydrate and the pentapeptide Boc-Gln-D-Iva-Hyp-Ala-Phol (Boc = butoxycarbonyl, Iva = isovaline = ethylalanine, Phol = phenylalaninol). The electrostatic interactions are evaluated with the atom-centered distributed multipoles from KRMM (kappa'-restricted multipole model) refinements, using the Buckingham expression for non-overlapping charge densities. Results for p-nitroaniline are compared with Hartree-Fock (HF), density functional (DFT) and Moller-Plesset (MP2) supermolecular calculations and with HF and DFT periodic calculations. The HF and DFT methods fail to predict the stability of the p-nitroaniline crystal but the results of the experimental charge-density approach (ECDA) are in good agreement with both MP2 interaction energies and the experimental lattice energy. ECDA results for L-asparagine monohydrate compare well with those from DFT supermolecular and periodic HF calculations. The disorder of the terminal group in the pentapeptide, which persists at the experimental temperature of 20 K, corresponds to an energy difference of only 0.35 kJ mol(-1), which is too small to be reproduced with current methods.

Local and linear chemical reactivity response functions at finite temperature in density functional theory

International Nuclear Information System (INIS)

Franco-Pérez, Marco; Ayers, Paul W.; Gázquez, José L.; Vela, Alberto

2015-01-01

We explore the local and nonlocal response functions of the grand canonical potential density functional at nonzero temperature. In analogy to the zero-temperature treatment, local (e.g., the average electron density and the local softness) and nonlocal (e.g., the softness kernel) intrinsic response functions are defined as partial derivatives of the grand canonical potential with respect to its thermodynamic variables (i.e., the chemical potential of the electron reservoir and the external potential generated by the atomic nuclei). To define the local and nonlocal response functions of the electron density (e.g., the Fukui function, the linear density response function, and the dual descriptor), we differentiate with respect to the average electron number and the external potential. The well-known mathematical relationships between the intrinsic response functions and the electron-density responses are generalized to nonzero temperature, and we prove that in the zero-temperature limit, our results recover well-known identities from the density functional theory of chemical reactivity. Specific working equations and numerical results are provided for the 3-state ensemble model

Molecular structure, vibrational spectra, MEP, HOMO-LUMO and NBO analysis of Hf(SeO3)(SeO4)(H2O)4

Science.gov (United States)

Yankova, Rumyana; Genieva, Svetlana; Halachev, Nenko; Dimitrova, Ginka

2016-02-01

Hf(SeO3)(SeO4)(H2O)4 was obtained with the hydrothermal synthesis. The geometry optimization of this molecule was done by Density Functional Theory (DFT/B3LYP) method with 6-31G(d) basis set and LANL2DZ for Hf. The experimental infrared spectrum was compared with calculated and complete vibrational assignment was provided. The bond orders and the electronic properties of the molecule were calculated. The natural bond orbital analysis (NBO) was performed in order to study the intramolecular bonding interactions among bonds and delocalization of unpaired electrons. The calculated highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO) with frontier orbital gap were presented. The electrostatic potential was calculated in order to investigate the reaction properties of the molecule. The thermodynamic properties of the studied compound at different temperatures were calculated.

Uniform electron gases. III. Low-density gases on three-dimensional spheres

Energy Technology Data Exchange (ETDEWEB)

Agboola, Davids; Knol, Anneke L.; Gill, Peter M. W., E-mail: peter.gill@anu.edu.au; Loos, Pierre-François, E-mail: pf.loos@anu.edu.au [Research School of Chemistry, Australian National University, Canberra ACT 2601 (Australia)

2015-08-28

By combining variational Monte Carlo (VMC) and complete-basis-set limit Hartree-Fock (HF) calculations, we have obtained near-exact correlation energies for low-density same-spin electrons on a three-dimensional sphere (3-sphere), i.e., the surface of a four-dimensional ball. In the VMC calculations, we compare the efficacies of two types of one-electron basis functions for these strongly correlated systems and analyze the energy convergence with respect to the quality of the Jastrow factor. The HF calculations employ spherical Gaussian functions (SGFs) which are the curved-space analogs of Cartesian Gaussian functions. At low densities, the electrons become relatively localized into Wigner crystals, and the natural SGF centers are found by solving the Thomson problem (i.e., the minimum-energy arrangement of n point charges) on the 3-sphere for various values of n. We have found 11 special values of n whose Thomson sites are equivalent. Three of these are the vertices of four-dimensional Platonic solids — the hyper-tetrahedron (n = 5), the hyper-octahedron (n = 8), and the 24-cell (n = 24) — and a fourth is a highly symmetric structure (n = 13) which has not previously been reported. By calculating the harmonic frequencies of the electrons around their equilibrium positions, we also find the first-order vibrational corrections to the Thomson energy.

Hf på VUC

DEFF Research Database (Denmark)

Pless, Mette; Hansen, Niels-Henrik Møller

. Konkret har forskningsprojektet 3 mål: At afdække hf-kursisternes tidligere uddannelsesforløb og -erfaringer, før de starter på hf på VUC.At afdække, hvordan mødet med uddannelsens studiemiljø opleves af kursisterne, og ikke mindst kursisternes oplevelse af undervisningsformer, lærere mm.At afdække, hvad...

Charge storage and tunneling mechanism of Ni nanocrystals embedded HfO{sub x} film

Energy Technology Data Exchange (ETDEWEB)

Zhu, H. X.; Zhang, T.; Wang, R. X.; Zhang, Y. Y.; Li, L. T.; Qiu, X. Y., E-mail: qxy2001@swu.edu.cn [School of Physical Science and Technology, Southwest University, Chongqing 400715 (China)

2016-05-15

A nano-floating gate memory structure based on Ni nanocrystals (NCs) embedded HfO{sub x} film is deposited by means of radio-frequency magnetron sputtering. Microstructure investigations reveal that self-organized Ni-NCs with diameters of 4-8 nm are well dispersed in amorphous HfO{sub x} matrix. Pt/Ni-NCs embedded HfO{sub x}/Si/Ag capacitor structures exhibit voltage-dependent capacitance-voltage hysteresis, and a maximum flat-band voltage shift of 1.5 V, corresponding to a charge storage density of 6.0 × 10{sup 12} electrons/cm{sup 2}, is achieved. These capacitor memory cells exhibit good endurance characteristic up to 4 × 10{sup 4} cycles and excellent retention performance of 10{sup 5} s, fulfilling the requirements of next generation non-volatile memory devices. Schottky tunneling is proven to be responsible for electrons tunneling in these capacitors.

SuperDARN HF Scattering and Propagation in the Presence of Polar Patches Imaged Using RISR

Science.gov (United States)

Gillies, R. G.; Perry, G. W.; Varney, R. H.; Gillies, D. M.; Donovan, E.

2017-12-01

The global array of High Frequency (HF) Super Dual Auroral Radar Network (SuperDARN) radars continuously monitors ionospheric convection in the middle-to-high latitude region. The radars measure coherent backscatter from decameter scale field-aligned irregularities. One of the main generation mechanisms for these field-aligned irregularities is the gradient drift instability (GDI). The edges of ionospheric density structures, such as polar cap patches, provide ideal locations for GDI growth. The geometry required for GDI growth results in irregularities forming on the trailing edge of polar patches. However, irregularities generated by the non-linear evolution of the GDI can become prevalent throughout the patch within minutes. Modelling the irregularity growth and measurements of backscatter within patches have both confirmed this. One aspect that has often been overlooked in studies of coherent backscatter within patches is the effect of HF propagation on echo location. This study examines HF echo locations in the vicinity of patches that were imaged using the Resolute Bay Incoherent Scatter Radars (RISR). The effect of both vertical and lateral refraction of the HF wave on echo location is examined.

SnO2 anode surface passivation by atomic layer deposited HfO2 improves li-ion battery performance

KAUST Repository

Yesibolati, Nulati

2014-03-14

For the first time, it is demonstrated that nanoscale HfO2 surface passivation layers formed by atomic layer deposition (ALD) significantly improve the performance of Li ion batteries with SnO2-based anodes. Specifically, the measured battery capacity at a current density of 150 mAg -1 after 100 cycles is 548 and 853 mAhg-1 for the uncoated and HfO2-coated anodes, respectively. Material analysis reveals that the HfO2 layers are amorphous in nature and conformably coat the SnO2-based anodes. In addition, the analysis reveals that ALD HfO2 not only protects the SnO2-based anodes from irreversible reactions with the electrolyte and buffers its volume change, but also chemically interacts with the SnO2 anodes to increase battery capacity, despite the fact that HfO2 is itself electrochemically inactive. The amorphous nature of HfO2 is an important factor in explaining its behavior, as it still allows sufficient Li diffusion for an efficient anode lithiation/delithiation process to occur, leading to higher battery capacity. © 2014 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Performance assessment of density functional methods with Gaussian and Slater basis sets using 7σ orbital momentum distributions of N2O

Science.gov (United States)

Wang, Feng; Pang, Wenning; Duffy, Patrick

2012-12-01

Performance of a number of commonly used density functional methods in chemistry (B3LYP, Bhandh, BP86, PW91, VWN, LB94, PBe0, SAOP and X3LYP and the Hartree-Fock (HF) method) has been assessed using orbital momentum distributions of the 7σ orbital of nitrous oxide (NNO), which models electron behaviour in a chemically significant region. The density functional methods are combined with a number of Gaussian basis sets (Pople's 6-31G*, 6-311G**, DGauss TZVP and Dunning's aug-cc-pVTZ as well as even-tempered Slater basis sets, namely, et-DZPp, et-QZ3P, et-QZ+5P and et-pVQZ). Orbital momentum distributions of the 7σ orbital in the ground electronic state of NNO, which are obtained from a Fourier transform into momentum space from single point electronic calculations employing the above models, are compared with experimental measurement of the same orbital from electron momentum spectroscopy (EMS). The present study reveals information on performance of (a) the density functional methods, (b) Gaussian and Slater basis sets, (c) combinations of the density functional methods and basis sets, that is, the models, (d) orbital momentum distributions, rather than a group of specific molecular properties and (e) the entire region of chemical significance of the orbital. It is found that discrepancies of this orbital between the measured and the calculated occur in the small momentum region (i.e. large r region). In general, Slater basis sets achieve better overall performance than the Gaussian basis sets. Performance of the Gaussian basis sets varies noticeably when combining with different Vxc functionals, but Dunning's augcc-pVTZ basis set achieves the best performance for the momentum distributions of this orbital. The overall performance of the B3LYP and BP86 models is similar to newer models such as X3LYP and SAOP. The present study also demonstrates that the combinations of the density functional methods and the basis sets indeed make a difference in the quality of the

A Safari Through Density Functional Theory

Science.gov (United States)

Dreizler, Reiner M.; Lüdde, Cora S.

Density functional theory is widely used to treat quantum many body problems in many areas of physics and related fields. A brief survey of this method covering foundations, functionals and applications is presented here.

Impact and Origin of Interface States in MOS Capacitor with Monolayer MoS2 and HfO2 High-k Dielectric.

Science.gov (United States)

Xia, Pengkun; Feng, Xuewei; Ng, Rui Jie; Wang, Shijie; Chi, Dongzhi; Li, Cequn; He, Zhubing; Liu, Xinke; Ang, Kah-Wee

2017-01-13

Two-dimensional layered semiconductors such as molybdenum disulfide (MoS 2 ) at the quantum limit are promising material for nanoelectronics and optoelectronics applications. Understanding the interface properties between the atomically thin MoS 2 channel and gate dielectric is fundamentally important for enhancing the carrier transport properties. Here, we investigate the frequency dispersion mechanism in a metal-oxide-semiconductor capacitor (MOSCAP) with a monolayer MoS 2 and an ultra-thin HfO 2 high-k gate dielectric. We show that the existence of sulfur vacancies at the MoS 2 -HfO 2 interface is responsible for the generation of interface states with a density (D it ) reaching ~7.03 × 10 11  cm -2  eV -1 . This is evidenced by a deficit S:Mo ratio of ~1.96 using X-ray photoelectron spectroscopy (XPS) analysis, which deviates from its ideal stoichiometric value. First-principles calculations within the density-functional theory framework further confirms the presence of trap states due to sulfur deficiency, which exist within the MoS 2 bandgap. This corroborates to a voltage-dependent frequency dispersion of ~11.5% at weak accumulation which decreases monotonically to ~9.0% at strong accumulation as the Fermi level moves away from the mid-gap trap states. Further reduction in D it could be achieved by thermally diffusing S atoms to the MoS 2 -HfO 2 interface to annihilate the vacancies. This work provides an insight into the interface properties for enabling the development of MoS 2 devices with carrier transport enhancement.

Diet-induced obesity: dopamine transporter function, impulsivity and motivation.

Science.gov (United States)

Narayanaswami, V; Thompson, A C; Cassis, L A; Bardo, M T; Dwoskin, L P

2013-08-01

A rat model of diet-induced obesity (DIO) was used to determine dopamine transporter (DAT) function, impulsivity and motivation as neurobehavioral outcomes and predictors of obesity. To evaluate neurobehavioral alterations following the development of DIO induced by an 8-week high-fat diet (HF) exposure, striatal D2-receptor density, DAT function and expression, extracellular dopamine concentrations, impulsivity, and motivation for high- and low-fat reinforcers were determined. To determine predictors of DIO, neurobehavioral antecedents including impulsivity, motivation for high-fat reinforcers, DAT function and extracellular dopamine were evaluated before the 8-week HF exposure. Striatal D2-receptor density was determined by in vitro kinetic analysis of [(3)H]raclopride binding. DAT function was determined using in vitro kinetic analysis of [(3)H]dopamine uptake, methamphetamine-evoked [(3)H]dopamine overflow and no-net flux in vivo microdialysis. DAT cell-surface expression was determined using biotinylation and western blotting. Impulsivity and food-motivated behavior were determined using a delay discounting task and progressive ratio schedule, respectively. Relative to obesity-resistant (OR) rats, obesity-prone (OP) rats exhibited 18% greater body weight following an 8-week HF-diet exposure, 42% lower striatal D2-receptor density, 30% lower total DAT expression, 40% lower in vitro and in vivo DAT function, 45% greater extracellular dopamine and twofold greater methamphetamine-evoked [(3)H]dopamine overflow. OP rats exhibited higher motivation for food, and surprisingly, were less impulsive relative to OR rats. Impulsivity, in vivo DAT function and extracellular dopamine concentration did not predict DIO. Importantly, motivation for high-fat reinforcers predicted the development of DIO. Human studies are limited by their ability to determine if impulsivity, motivation and DAT function are causes or consequences of DIO. The current animal model shows that

Comparison of exact-exchange calculations for solids in current-spin-density- and spin-density-functional theory

DEFF Research Database (Denmark)

Sharma, S.; Pittalis, S.; Kurth, S.

2007-01-01

The relative merits of current-spin-density- and spin-density-functional theory are investigated for solids treated within the exact-exchange-only approximation. Spin-orbit splittings and orbital magnetic moments are determined at zero external magnetic field. We find that for magnetic (Fe, Co......, and Ni) and nonmagnetic (Si and Ge) solids, the exact-exchange current-spin-density functional approach does not significantly improve the accuracy of the corresponding spin-density functional results....

Dynamical density functional theory for dense atomic liquids

International Nuclear Information System (INIS)

Archer, A J

2006-01-01

Starting from Newton's equations of motion, we derive a dynamical density functional theory (DDFT) applicable to atomic liquids. The theory has the feature that it requires as input the Helmholtz free energy functional from equilibrium density functional theory. This means that, given a reliable equilibrium free energy functional, the correct equilibrium fluid density profile is guaranteed. We show that when the isothermal compressibility is small, the DDFT generates the correct value for the speed of sound in a dense liquid. We also interpret the theory as a dynamical equation for a coarse grained fluid density and show that the theory can be used (making further approximations) to derive the standard mode coupling theory that is used to describe the glass transition. The present theory should provide a useful starting point for describing the dynamics of inhomogeneous atomic fluids

Constructive definition of functional derivatives in density-functional theory

International Nuclear Information System (INIS)

Luo Ji

2006-01-01

It is shown that the functional derivatives in density-functional theory (DFT) can be explicitly defined within the domain of electron densities restricted by the electron number, and a constructive definition of such restricted derivatives is suggested. With this definition, Kohn-Sham (KS) equations can be established for an N-electron system without extending the functional domain and introducing a Lagrange multiplier. This may clarify some of the fundamental questions raised by Nesbet (1998 Phys. Rev. A 58 R12). The definition naturally leads to the fact that the KS effective potential is determined only to within an additive constant, thus the KS levels can shift freely and the relation between the highest occupied molecular orbital (HOMO) energy and the ionization potential of the system depends on the choice of the constant. On the other hand, if the domain of functionals is indeed extended beyond the electron number restriction, conclusions depend on whether the extended functionals have unrestricted derivatives or not. It is shown that the ensemble extension of DFT to open systems of mixed states (Perdew et al 1982 Phys. Rev. Lett. 49 1691) leads to an energy functional which has no unrestricted derivative at integer electron numbers. Hence after this extension, the relation between the HOMO energy and the ionization potential for an N-electron system is still uncertain. Besides, there are different extensions of the energy functional to a domain of densities unrestricted by the integer electron number, resulting in different unrestricted derivatives and electron systems with different chemical potentials. Even for the exact exchange-correlation potential, there is still an undetermined constant, whether it is a restricted or unrestricted derivative

Defect states and charge trapping characteristics of HfO2 films for high performance nonvolatile memory applications

International Nuclear Information System (INIS)

Zhang, Y.; Shao, Y. Y.; Lu, X. B.; Zeng, M.; Zhang, Z.; Gao, X. S.; Zhang, X. J.; Liu, J.-M.; Dai, J. Y.

2014-01-01

In this work, we present significant charge trapping memory effects of the metal-hafnium oxide-SiO 2 -Si (MHOS) structure. The devices based on 800 °C annealed HfO 2 film exhibit a large memory window of ∼5.1 V under ±10 V sweeping voltages and excellent charge retention properties with only small charge loss of ∼2.6% after more than 10 4  s retention. The outstanding memory characteristics are attributed to the high density of deep defect states in HfO 2 films. We investigated the defect states in the HfO 2 films by photoluminescence and photoluminescence excitation measurements and found that the defect states distributed in deep energy levels ranging from 1.1 eV to 2.9 eV below the conduction band. Our work provides further insights for the charge trapping mechanisms of the HfO 2 based MHOS devices.

Density functional theory in quantum chemistry

CERN Document Server

Tsuneda, Takao

2014-01-01

This book examines density functional theory based on the foundation of quantum chemistry. Unconventional in approach, it reviews basic concepts, then describes the physical meanings of state-of-the-art exchange-correlation functionals and their corrections.

Comment on 'Kinetic energy as a density functional'

International Nuclear Information System (INIS)

Holas, A.; March, N.H.

2002-01-01

In a recent paper, Nesbet [Phys. Rev. A 65, 010502(R) (2001)] has proposed dropping ''the widespread but unjustified assumption that the existence of a ground-state density functional for the kinetic energy, T s [ρ], of an N-electron system implies the existence of a density-functional derivative, δT s [ρ]/δρ(r), equivalent to a local potential function,'' because, according to his arguments, this derivative 'has the mathematical character of a linear operator that acts on orbital wave functions'. Our Comment demonstrates that the statement called by Nesbet an 'unjustified assumption' happens, in fact, to be a rigorously proven theorem. Therefore, his previous conclusions stemming from his different view of this derivative, which undermined the foundations of density-functional theory, can be discounted

SYNTHESIS, CHARACTERIZATION AND DENSITY FUNCTIONAL ...

African Journals Online (AJOL)

Preferred Customer

We synthesized a number of aniline derivatives containing acyl groups to compare their barriers of rotation around ... KEY WORDS: Monoacyl aniline, Synthesis, Density functional theory, Rotation barrier. INTRODUCTION. Developments in ...

Density functional approach to the many-body problem : Key concepts and exact functionals

NARCIS (Netherlands)

van Leeuwen, Robert

2003-01-01

We give an overview of the fundamental concepts of density functional theory. We give a careful discussion of the several density functionals and their differentiability properties. We show that for nondegenerate ground states we can calculate the necessary functional derivatives by means of linear

Extended screened exchange functional derived from transcorrelated density functional theory.

Science.gov (United States)

Umezawa, Naoto

2017-09-14

We propose a new formulation of the correlation energy functional derived from the transcorrelated method in use in density functional theory (TC-DFT). An effective Hamiltonian, H TC , is introduced by a similarity transformation of a many-body Hamiltonian, H, with respect to a complex function F: H TC =1FHF. It is proved that an expectation value of H TC for a normalized single Slater determinant, D n , corresponds to the total energy: E[n] = ⟨Ψ n |H|Ψ n ⟩/⟨Ψ n |Ψ n ⟩ = ⟨D n |H TC |D n ⟩ under the two assumptions: (1) The electron density nr associated with a trial wave function Ψ n = D n F is v-representable and (2) Ψ n and D n give rise to the same electron density nr. This formulation, therefore, provides an alternative expression of the total energy that is useful for the development of novel correlation energy functionals. By substituting a specific function for F, we successfully derived a model correlation energy functional, which resembles the functional form of the screened exchange method. The proposed functional, named the extended screened exchange (ESX) functional, is described within two-body integrals and is parametrized for a numerically exact correlation energy of the homogeneous electron gas. The ESX functional does not contain any ingredients of (semi-)local functionals and thus is totally free from self-interactions. The computational cost for solving the self-consistent-field equation is comparable to that of the Hartree-Fock method. We apply the ESX functional to electronic structure calculations for a solid silicon, H - ion, and small atoms. The results demonstrate that the TC-DFT formulation is promising for the systematic improvement of the correlation energy functional.

Leakage current conduction mechanisms and electrical properties of atomic-layer-deposited HfO2/Ga2O3 MOS capacitors

Science.gov (United States)

Zhang, Hongpeng; Jia, Renxu; Lei, Yuan; Tang, Xiaoyan; Zhang, Yimen; Zhang, Yuming

2018-02-01

In this paper, current conduction mechanisms in HfO2/β-Ga2O3 metal-oxide-semiconductor (MOS) capacitors under positive and negative biases are investigated using the current-voltage (I-V) measurements conducted at temperatures from 298 K to 378 K. The Schottky emission is dominant under positively biased electric fields of 0.37-2.19 MV cm-1, and the extracted Schottky barrier height ranged from 0.88 eV to 0.91 eV at various temperatures. The Poole-Frenkel emission dominates under negatively biased fields of 1.92-4.83 MV cm-1, and the trap energy levels are from 0.71 eV to 0.77 eV at various temperatures. The conduction band offset (ΔE c) of HfO2/β-Ga2O3 is extracted to be 1.31  ±  0.05 eV via x-ray photoelectron spectroscopy, while a large negative sheet charge density of 1.04  ×  1013 cm-2 is induced at the oxide layer and/or HfO2/β-Ga2O3 interface. A low C-V hysteresis of 0.76 V, low interface state density (D it) close to 1  ×  1012 eV-1 cm-2, and low leakage current density of 2.38  ×  10-5 A cm-2 at a gate voltage of 7 V has been obtained, suggesting the great electrical properties of HfO2/β-Ga2O3 MOSCAP. According to the above analysis, ALD-HfO2 is an attractive candidate for high voltage β-Ga2O3 power devices.

First-principles study of new quaternary Heusler compounds without 3d transition metal elements: ZrRhHfZ (Z = Al, Ga, In)

Energy Technology Data Exchange (ETDEWEB)

Wang, Xiaotian [School of Material Sciences and Engineering, Hebei University of Technology, Tianjin 300130 (China); Institute for Superconducting & Electronic Materials (ISEM), University of Wollongong, Wollongong 2500 (Australia); Cheng, Zhenxiang, E-mail: cheng@uow.edu.au [Institute for Superconducting & Electronic Materials (ISEM), University of Wollongong, Wollongong 2500 (Australia); Guo, Ruikang [School of Material Sciences and Engineering, Hebei University of Technology, Tianjin 300130 (China); Wang, Jianli [Institute for Superconducting & Electronic Materials (ISEM), University of Wollongong, Wollongong 2500 (Australia); Rozale, Habib [Condensed Matter and Sustainable Development Laboratory, Physics Department, University of Sidi-Bel-Abbès, 22000 Sidi-Bel-Abbès (Algeria); Wang, Liying [Department of Physics, Tianjin University, Tianjin 300350 (China); Yu, Zheyin [Institute for Superconducting & Electronic Materials (ISEM), University of Wollongong, Wollongong 2500 (Australia); Liu, Guodong, E-mail: gdliu1978@126.com [School of Material Sciences and Engineering, Hebei University of Technology, Tianjin 300130 (China)

2017-06-01

Plane-wave pseudo-potential methods based on density functional theory are employed to investigate the electronic structures, and the magnetic and half-metallic properties of the newly designed quaternary Heusler compounds ZrRhHfZ (Z = Al, Ga, In) without 3d transition metal elements. The calculated results show that ZrRhHfZ (Z = Al, Ga, In) compounds are half-metallic, with 100% spin polarization around the Fermi level. The structural stability of these compounds has been tested from the aspects of their cohesion energy and formation. The spin-flip/half-metallic gaps of ZrRhHfZ (Z = Al, Ga, In) compounds are quite large, with values of 0.2548 eV, 0.3483 eV, and 0.2866 eV, respectively. These compounds show Slater-Pauling behavior, and the total spin magnetic moment per unit cell (M{sub t}) scales with the total number of valence electrons (Z{sub t}) following the rule: M{sub t} = Z{sub t} - 18. The magnetization of ZrRhHfZ (Z = Al, Ga, In) compounds mainly comes from the 4d electrons of the Zr atoms and the 5d electrons of the Hf atoms. Furthermore, the effects of uniform strain and tetragonal deformation on the half metallicity has been investigated in detail, which is important for practical application. Finally, we reveal that the half-metallicity can be maintained when the Coulomb interactions are considered. - Highlights: • New quaternary compounds without 3d transition metal elements have been designed. • The electronic structures and magnetism of the ZrRhHfZ compounds have been studied. • The effect of strain on the half-metallic behavior has been tested. • The effect of the Coulomb interactions on the half-metallicity has been investigated.

Quantum Crystallography: Density Matrix-Density Functional Theory and the X-Ray Diffraction Experiment

Science.gov (United States)

Soirat, Arnaud J. A.

Density Matrix Theory is a Quantum Mechanical formalism in which the wavefunction is eliminated and its role taken over by reduced density matrices. The interest of this is that, it allows one, in principle, to calculate any electronic property of a physical system, without having to solve the Schrodinger equation, using only two entities much simpler than an N-body wavefunction: first and second -order reduced density matrices. In practice, though, this very promising possibility faces the tremendous theoretical problem of N-representability, which has been solved for the former, but, until now, voids any hope of theoretically determining the latter. However, it has been shown that single determinant reduced density matrices of any order may be recovered from coherent X-ray diffraction data, if one provides a proper Quantum Mechanical description of the Crystallography experiment. A deeper investigation of this method is the purpose of this work, where we, first, further study the calculation of X-ray reduced density matrices N-representable by a single Slater determinant. In this context, we independently derive necessary and sufficient conditions for the uniqueness of the method. We then show how to account for electron correlation in this model. For the first time, indeed, we derive highly accurate, yet practical, density matrices approximately N-representable by correlated-determinant wavefunctions. The interest of such a result lies in the Quantum Mechanical validity of these density matrices, their property of being entirely obtainable from X-ray coherent diffraction data, their very high accuracy conferred by this known property of the N-representing wavefunction, as well as their definition as explicit functionals of the density. All of these properties are finally used in both a theoretical and a numerical application: in the former, we show that these density matrices may be used in the context of Density Functional Theory to highly accurately determine

Density functional theory of nuclei

International Nuclear Information System (INIS)

Terasaki, Jun

2008-01-01

The density functional theory of nuclei has come to draw attention of scientists in the field of nuclear structure because the theory is expected to provide reliable numerical data in wide range on the nuclear chart. This article is organized to present an overview of the theory to the people engaged in the theory of other fields as well as those people in the nuclear physics experiments. At first, the outline of the density functional theory widely used in the electronic systems (condensed matter, atoms, and molecules) was described starting from the Kohn-Sham equation derived on the variational principle. Then the theory used in the field of nuclear physics was presented. Hartree-Fock and Hartree-Fock-Bogolyubov approximation by using Skyrme interaction was explained. Comparison of the results of calculations and experiments of binding energies and ground state mean square charge radii of some magic number nuclei were shown. The similarity and dissimilarity between the two streams were summarized. Finally the activities of the international project of Universal Nuclear Energy Density Functional (UNEDF) which was started recently lead by US scientist was reported. This project is programmed for five years. One of the applications of the project is the calculation of the neutron capture cross section of nuclei on the r-process, which is absolutely necessary for the nucleosynthesis research. (S. Funahashi)

Substituent Effects on the Hydrogen Bonding between 4-Substituted Phenols and HF, H2O, NH3

Institute of Scientific and Technical Information of China (English)

程宇辉; 傅尧; 刘磊; 郭庆祥

2003-01-01

Density function theory UB3LYP/6-31+g(d) calculations were performed to study the hydrogen bonds between para-substituted phenols and HF, H2O, or NH3. It revealed that many properties of the non-covalent complexes, such as the interaction energies, donor-acceptor distances, bond lengths and vibration frequencies, showed well-defined substituent effects. Therefore, from the substituent effects not only the mechanism of a certain non-covalent interaction can be better understood, but also the interaction energies and structures of a certain non-covalent complex, which otherwise might be very hard or resource-consuming to estimate, can be easily predicted.

Optimal Bandwidth Selection for Kernel Density Functionals Estimation

Directory of Open Access Journals (Sweden)

Su Chen

2015-01-01

Full Text Available The choice of bandwidth is crucial to the kernel density estimation (KDE and kernel based regression. Various bandwidth selection methods for KDE and local least square regression have been developed in the past decade. It has been known that scale and location parameters are proportional to density functionals ∫γ(xf2(xdx with appropriate choice of γ(x and furthermore equality of scale and location tests can be transformed to comparisons of the density functionals among populations. ∫γ(xf2(xdx can be estimated nonparametrically via kernel density functionals estimation (KDFE. However, the optimal bandwidth selection for KDFE of ∫γ(xf2(xdx has not been examined. We propose a method to select the optimal bandwidth for the KDFE. The idea underlying this method is to search for the optimal bandwidth by minimizing the mean square error (MSE of the KDFE. Two main practical bandwidth selection techniques for the KDFE of ∫γ(xf2(xdx are provided: Normal scale bandwidth selection (namely, “Rule of Thumb” and direct plug-in bandwidth selection. Simulation studies display that our proposed bandwidth selection methods are superior to existing density estimation bandwidth selection methods in estimating density functionals.

Saturated steams pressure of HfCl/sub 4/-KCl molten mixtures

Energy Technology Data Exchange (ETDEWEB)

Salyulev, A B; Smirnov, M V; Kudyakov, V Ya [AN SSSR, Sverdlovsk. Inst. Ehlektrokhimii

1980-02-01

A bellows null pressure gauge and the dynamic method were used to measure the total and partial pressures of saturated vapors of individual components of molten HfCl/sub 4/-KCl mixtures, as a function of temperature (260 to 1000 deg C) and composition (1.9 to 64.3 mol.% HfCl/sub 4/). Empirical equations expressing the relationship between pressure and temperature are presented. It is shown that in molten mixtures of hafnium tetrachloride with chlorides of alkaline metals its partial pressure dramatically increases when potassium chloride substitutes for cesium chloride.

E-region decameter-scale plasma waves observed by the dual TIGER HF radars

Directory of Open Access Journals (Sweden)

B. A. Carter

2009-01-01

Full Text Available The dual Tasman International Geospace Environment Radar (TIGER HF radars regularly observe E-region echoes at sub-auroral magnetic latitudes 58°–60° S including during geomagnetic storms. We present a statistical analysis of E-region backscatter observed in a period of ~2 years (late 2004–2006 by the TIGER Bruny Island and Unwin HF radars, with particular emphasis on storm-time backscatter. It is found that the HF echoes normally form a 300-km-wide band at ranges 225–540 km. In the evening sector during geomagnetic storms, however, the HF echoes form a curved band joining to the F-region band at ~700 km. The curved band lies close to the locations where the geometric aspect angle is zero, implying little to no refraction during geomagnetic storms, which is an opposite result to what has been reported in the past. The echo occurrence, Doppler velocity, and spectral width of the HF echoes are examined in order to determine whether new HF echo types are observed at sub-auroral latitudes, particularly during geomagnetic storms. The datasets of both TIGER radars are found to be dominated by low-velocity echoes. A separate population of storm-time echoes is also identified within the datasets of both radars with most of these echoes showing similar characteristics to the low-velocity echo population. The storm-time backscatter observed by the Bruny Island radar, on the other hand, includes near-range echoes (r<405 km that exhibit some characteristics of what has been previously termed the High Aspect angle Irregularity Region (HAIR echoes. We show that these echoes appear to be a storm-time phenomenon and further investigate this population by comparing their Doppler velocity with the simultaneously measured F- and E-region irregularity velocities. It is suggested that the HAIR-like echoes are observed only by HF radars with relatively poor geometric aspect angles when electron density is low and when the electric field is particularly

Current Density Functional Theory Using Meta-Generalized Gradient Exchange-Correlation Functionals.

Science.gov (United States)

Furness, James W; Verbeke, Joachim; Tellgren, Erik I; Stopkowicz, Stella; Ekström, Ulf; Helgaker, Trygve; Teale, Andrew M

2015-09-08

We present the self-consistent implementation of current-dependent (hybrid) meta-generalized gradient approximation (mGGA) density functionals using London atomic orbitals. A previously proposed generalized kinetic energy density is utilized to implement mGGAs in the framework of Kohn-Sham current density functional theory (KS-CDFT). A unique feature of the nonperturbative implementation of these functionals is the ability to seamlessly explore a wide range of magnetic fields up to 1 au (∼235 kT) in strength. CDFT functionals based on the TPSS and B98 forms are investigated, and their performance is assessed by comparison with accurate coupled-cluster singles, doubles, and perturbative triples (CCSD(T)) data. In the weak field regime, magnetic properties such as magnetizabilities and nuclear magnetic resonance shielding constants show modest but systematic improvements over generalized gradient approximations (GGA). However, in the strong field regime, the mGGA-based forms lead to a significantly improved description of the recently proposed perpendicular paramagnetic bonding mechanism, comparing well with CCSD(T) data. In contrast to functionals based on the vorticity, these forms are found to be numerically stable, and their accuracy at high field suggests that the extension of mGGAs to CDFT via the generalized kinetic energy density should provide a useful starting point for further development of CDFT approximations.

Electric Field Gradients at Hf and Fe Sites in Hf2Fe Recalculated

International Nuclear Information System (INIS)

Belosevic-Cavor, J.; Cekic, B.; Novakovic, N.; Koteski, V.; Milosevic, Z.

2004-01-01

The electric field gradients (EFG) of the Hf 2 Fe intermetallic compound were calculated using the full-potential linearized augmented plain-wave (FP-LAPW) method as embodied in the WIEN 97 code. The obtained values are compared with other ab-initio calculations and on a qualitative basis with the previously reported experimental data obtained from TDPAC. The calculated results, -23.1.10 21 V/m 2 and 2.7.10 21 V/m 2 for Hf 48f and Fe 32e position, respectively, are in excellent agreement with experimental data (23.4.10 21 V/m 2 and 2.7.10 21 V/m 2 ), better than those reported in earlier calculations. The calculated EFG for Hf 16c position (4.2.10 21 V/m 2 ) is stronger than the experimental one (1.1.10 21 V/m 2 ).

Microstructural characterization of as-cast hf-b alloys

Directory of Open Access Journals (Sweden)

João Carlos Jânio Gigolotti

2012-04-01

Full Text Available An accurate knowledge of several metal-boron phase diagrams is important to evaluation of higher order systems such as metal-silicon-boron ternaries. The refinement and reassessment of phase diagram data is a continuous work, thus the reevaluation of metal-boron systems provides the possibility to confirm previous data from an investigation using higher purity materials and better analytical techniques. This work presents results of rigorous microstructural characterization of as-cast hafnium-boron alloys which are significant to assess the liquid composition associated to most of the invariant reactions of this system. Alloys were prepared by arc melting high purity hafnium (minimum 99.8% and boron (minimum 99.5% slices under argon atmosphere in water-cooled copper crucible with non consumable tungsten electrode and titanium getter. The phases were identified by scanning electron microscopy, using back-scattered electron image mode and X-ray diffraction. In general, a good agreement was found between our data and those from the currently accepted Hafnium-Boron phase diagram. The phases identified are αHfSS and B-RhomSS, the intermediate compounds HfB and HfB2 and the liquide L. The reactions are the eutectic L ⇔ αHfSS + HfB and L ⇔ HfB2 + B-Rhom, the peritectic L + HfB2 ⇔ HfB and the congruent formation of HfB2.

Comments on the locality in density-functional theory

International Nuclear Information System (INIS)

Lindgren, Ingvar; Salomonson, Sten

2003-01-01

The 'locality hypothesis' in density-functional theory (DFT), implying that the functional derivative is equivalent to a multiplicative local function, forms the basis of models of Kohn-Sham type. This has been generally accepted by the community since the advent of the model, and has later been formally proved for a large class of functionals. The hypothesis has recently been questioned by Nesbet [Phys. Rev. A 58, R12 (1998) and Phys. Rev. A 65, 010502 (2001)], who claims that it fails for the kinetic-energy functional for a system with more than two noninteracting electrons with a nondegenerate ground state. This conclusion has been questioned by Gal [Phys. Rev. A 62, 044501 (2000)] and by Holas and March [Phys. Rev. A 64, 016501 (2001)]. We claim that the arguments of Nesbet are incorrect, since the orbital functional used for the kinetic energy is not a unique functional of the total density in the domain of unnormalized orbitals. We have demonstrated that with a proper definition of the kinetic energy, which is a unique density functional also in the unnormalized region, the derivative can be represented by a single local multiplicative function for all v-representable densities. Therefore, we consider the controversy connected with the issue raised by Nesbet as resolved. We believe that the proof of the differentiability given here can be extended to larger groups of DFT functionals, and works along these lines are in progress

The Thermodynamic Characterization of ZrCo–H, HfCo−H, HfNi−H and Zr{sub 1–x}HfxNi(Co) Alloy–H Systems

Energy Technology Data Exchange (ETDEWEB)

Flanagan, Ted B., E-mail: ted.flanagan@uvm.edu; Noh, Hak; Luo, Suifang

2016-08-25

ZrCo and HfCo intermetallic compounds have the same cubic (CsCl-type) structure and their ternary (Zr{sub 1−x}Hf{sub x})Co alloys are also cubic. ZrNi and HfNi intermetallic compounds have the orthorhombic structure (CrB-type) and the ternary (Zr{sub 1−x}Hf{sub x})Ni alloys also have this structure. Thermodynamic data for hydride formation and decomposition in ZrCo, HfCo and HfNi intermetallic compounds have been determined from reaction calorimetry and from pressure-composition isotherms. Thermodynamic data have been determined for the three ternary alloys: (Zr{sub 0.75}Hf{sub 0.25})Co, (Zr{sub 0.50}Hf{sub 0.50})Co, and (Zr{sub 0.25}Hf{sub 0.75})Co and the four ternary alloys: (Zr{sub 0.875}Hf{sub 0.125})Ni, (Zr{sub 0.75}Hf{sub 0.25})Ni, (Zr{sub 0.50}Hf{sub 0.50})Ni, and (Zr{sub 0.25}Hf{sub 0.75})Ni. This offers the opportunity to learn how the thermodynamic properties of the ternary alloy-H systems change with the stoichiometry of alloys with the same structure. - Highlights: • Calorimetric enthalpies determined for H absorption by ZrCo, HfCo, HfNi are determined. • Ternary alloys, e.g., Zr{sub 1−x}Hf{sub x}Ni, prepared and characterized by x-ray diffraction. • Isotherms for the ternary alloys give thermodynamic parameters for H solution.

Comparing LCZ696 with enalapril according to baseline risk using the MAGGIC and EMPHASIS-HF risk scores: an analysis of mortality and morbidity in PARADIGM-HF.

Science.gov (United States)

Simpson, Joanne; Jhund, Pardeep S; Silva Cardoso, Jose; Martinez, Felipe; Mosterd, Arend; Ramires, Felix; Rizkala, Adel R; Senni, Michele; Squire, Iain; Gong, Jianjian; Lefkowitz, Martin P; Shi, Victor C; Desai, Akshay S; Rouleau, Jean L; Swedberg, Karl; Zile, Michael R; McMurray, John J V; Packer, Milton; Solomon, Scott D

2015-11-10

Although most patients in the PARADIGM-HF (Prospective Comparison of ARNI With ACEI to Determine Impact on Global Mortality and Morbidity in Heart Failure) trial had mild symptoms, there is a poor correlation between reported functional limitation and prognosis in heart failure. The aim of this study was to examine the spectrum of risk in PARADIGM-HF and the effect of LCZ696 across that spectrum. This study analyzed rates of the primary composite outcome of cardiovascular death or heart failure hospitalization, its components, and all-cause mortality using the MAGGIC (Meta-Analysis Global Group in Chronic Heart Failure) and EMPHASIS-HF (Eplerenone in Mild Patients Hospitalization and Survival Study in Heart Failure) risk scores to categorize patients. The authors determined whether risk, on the basis of these scores, modified the treatment effect of LCZ696. The complete MAGGIC risk score was available for 8,375 of the 8,399 patients in PARADIGM-HF. The median MAGGIC score was 20 (IQR: 16 to 24). An increase of 1 point was associated with a 6% increased risk for the primary endpoint (p PARADIGM-HF patients had mild symptoms, many were at high risk for adverse outcomes and obtained a large absolute benefit from LCZ696, compared with enalapril, over a relatively short treatment period. LCZ696's benefit was consistent across the spectrum of risk. (PARADIGM-HF trial [Prospective Comparison of ARNI With ACEI to Determine Impact on Global Mortality and Morbidity in Heart Failure]; NCT01035255). Copyright © 2015 American College of Cardiology Foundation. Published by Elsevier Inc. All rights reserved.

Communication: Evaluating non-empirical double hybrid functionals for spin-state energetics in transition-metal complexes

Science.gov (United States)

Wilbraham, Liam; Adamo, Carlo; Ciofini, Ilaria

2018-01-01

The computationally assisted, accelerated design of inorganic functional materials often relies on the ability of a given electronic structure method to return the correct electronic ground state of the material in question. Outlining difficulties with current density functionals and wave function-based approaches, we highlight why double hybrid density functionals represent promising candidates for this purpose. In turn, we show that PBE0-DH (and PBE-QIDH) offers a significant improvement over its hybrid parent functional PBE0 [as well as B3LYP* and coupled cluster singles and doubles with perturbative triples (CCSD(T))] when computing spin-state splitting energies, using high-level diffusion Monte Carlo calculations as a reference. We refer to the opposing influence of Hartree-Fock (HF) exchange and MP2, which permits higher levels of HF exchange and a concomitant reduction in electronic density error, as the reason for the improved performance of double-hybrid functionals relative to hybrid functionals. Additionally, using 16 transition metal (Fe and Co) complexes, we show that low-spin states are stabilised by increasing contributions from MP2 within the double hybrid formulation. Furthermore, this stabilisation effect is more prominent for high field strength ligands than low field strength ligands.

Within-Site Variation in Feather Stable Hydrogen Isotope (δ2Hf) Values of Boreal Songbirds: Implications for Assignment to Molt Origin.

Science.gov (United States)

Nordell, Cameron J; Haché, Samuel; Bayne, Erin M; Sólymos, Péter; Foster, Kenneth R; Godwin, Christine M; Krikun, Richard; Pyle, Peter; Hobson, Keith A

2016-01-01

Understanding bird migration and dispersal is important to inform full life-cycle conservation planning. Stable hydrogen isotope ratios from feathers (δ2Hf) can be linked to amount-weighted long-term, growing season precipitation δ2H (δ2Hp) surfaces to create δ2Hf isoscapes for assignment to molt origin. However, transfer functions linking δ2Hp with δ2Hf are influenced by physiological and environmental processes. A better understanding of the causes and consequences of variation in δ2Hf values among individuals and species will improve the predictive ability of geographic assignment tests. We tested for effects of species, land cover, forage substrate, nest substrate, diet composition, body mass, sex, and phylogenetic relatedness on δ2Hf from individuals at least two years old of 21 songbird species captured during the same breeding season at a site in northeastern Alberta, Canada. For four species, we also tested for a year × species interaction effect on δ2Hf. A model including species as single predictor received the most support (AIC weight = 0.74) in explaining variation in δ2Hf. A species-specific variance parameter was part of all best-ranked models, suggesting variation in δ2Hf was not consistent among species. The second best-ranked model included a forage substrate × diet interaction term (AIC weight = 0.16). There was a significant year × species interaction effect on δ2Hf suggesting that interspecific differences in δ2Hf can differ among years. Our results suggest that within- and among-year interspecific variation in δ2Hf is the most important source of variance typically not being explicitly quantified in geographic assignment tests using non-specific transfer functions to convert δ2Hp into δ2Hf. However, this source of variation is consistent with the range of variation from the transfer functions most commonly being propagated in assignment tests of geographic origins for passerines breeding in North America.

Trivial constraints on orbital-free kinetic energy density functionals

Science.gov (United States)

Luo, Kai; Trickey, S. B.

2018-03-01

Approximate kinetic energy density functionals (KEDFs) are central to orbital-free density functional theory. Limitations on the spatial derivative dependencies of KEDFs have been claimed from differential virial theorems. We identify a central defect in the argument: the relationships are not true for an arbitrary density but hold only for the minimizing density and corresponding chemical potential. Contrary to the claims therefore, the relationships are not constraints and provide no independent information about the spatial derivative dependencies of approximate KEDFs. A simple argument also shows that validity for arbitrary v-representable densities is not restored by appeal to the density-potential bijection.

Enhanced photorefractive properties in Hf, Ce and Cu co-doped LiNbO{sub 3} crystals for holographic application

Energy Technology Data Exchange (ETDEWEB)

Zhang, Tao, E-mail: tzhang_hit02@yahoo.com [Key Laboratory of In-fiber Integrated Optics, Ministry of Education of China, Harbin Engineering University, Harbin 150001 (China); College of Science, Harbin Engineering University, Harbin 150001 (China); Postdoctoral Research Station of Mechanical Engineering, College of Mechanical and Electrical Engineering, Harbin Engineering University, Harbin 150001 (China); Wang, Xin; Geng, Tao; Tong, Chengguo [Key Laboratory of In-fiber Integrated Optics, Ministry of Education of China, Harbin Engineering University, Harbin 150001 (China); College of Science, Harbin Engineering University, Harbin 150001 (China); Kang, Chong [Key Laboratory of In-fiber Integrated Optics, Ministry of Education of China, Harbin Engineering University, Harbin 150001 (China); College of Science, Harbin Engineering University, Harbin 150001 (China); Postdoctoral Research Station of Mechanical Engineering, College of Mechanical and Electrical Engineering, Harbin Engineering University, Harbin 150001 (China)

2015-04-25

Graphical abstract: Correlation spots of 200 holograms in a Hf, Ce and Cu co-doped LiNbO{sub 3}. - Highlights: • Several doped LiNbO{sub 3} crystals with various level of Hf doping were grown by Cz method. • IR peak shift is attributed to the complex defect change at different level of Hf. • Enhanced photorefractive properties have been got with higher Hf-doping level. • Reduced defect and increased photoconductivity are responsible for optical properties. • 200 holograms’ experiment is realized in a coherent volume 0.073 cm{sup 3}. - Abstract: Hf, Ce and Cu co-doped LiNbO{sub 3} crystals with various level of Hf doping were grown in air by a conventional Cz method. The infrared spectra were measured to discuss the defect structures and the mechanism of the absorption peak shift in these crystals. The light-induced scattering of the crystals was evaluated by the transmitted light method. The influence of the Hf-doping level on the photorefractive properties of Hf, Ce and Cu co-doped LiNbO{sub 3} crystals was studied via two-beam coupling. It is found that proper doping Hf is an efficient method to enhance the comprehensive photorefractive properties of the LiNbO{sub 3}. Using one of these crystals as medium, 200 holograms storage and correlation experiments based on angle fractal multiplexing have been realized in a coherent volume 0.073 cm{sup 3}. Moreover the diffraction efficiency is uniform and the storage density has reached 2.2 Gb/cm{sup 3}.

Mechanistic Insight into the Stability of HfO2-Coated MoS2 Nanosheet Anodes for Sodium Ion Batteries

KAUST Repository

Ahmed, Bilal; Anjum, Dalaver H.; Hedhili, Mohamed N.; Alshareef, Husam N.

2015-01-01

It is demonstrated for the first time that surface passivation of 2D nanosheets of MoS2 by an ultrathin and uniform layer of HfO2 can significantly improve the cyclic performance of sodium ion batteries. After 50 charge/discharge cycles, bare MoS2 and HfO2 coated MoS2 electrodes deliver the specific capacity of 435 and 636 mAh g-1, respectively, at current density of 100 mA g-1. These results imply that batteries using HfO2 coated MoS2 anodes retain 91% of the initial capacity; in contrast, bare MoS2 anodes retain only 63%. Also, HfO2 coated MoS2 anodes show one of the highest reported capacity values for MoS2. Cyclic voltammetry and X-ray photoelectron spectroscopy results suggest that HfO2 does not take part in electrochemical reaction. The mechanism of capacity retention with HfO2 coating is explained by ex situ transmission electron microscope imaging and electrical impedance spectroscopy. It is illustrated that HfO2 acts as a passivation layer at the anode/electrolyte interface and prevents structural degradation during charge/discharge process. Moreover, the amorphous nature of HfO2 allows facile diffusion of Na ions. These results clearly show the potential of HfO2 coated MoS2 anodes, which performance is significantly higher than previous reports where bulk MoS2 or composites of MoS2 with carbonaceous materials are used. © 2015 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Mechanistic Insight into the Stability of HfO2-Coated MoS2 Nanosheet Anodes for Sodium Ion Batteries

KAUST Repository

Ahmed, Bilal

2015-06-01

It is demonstrated for the first time that surface passivation of 2D nanosheets of MoS2 by an ultrathin and uniform layer of HfO2 can significantly improve the cyclic performance of sodium ion batteries. After 50 charge/discharge cycles, bare MoS2 and HfO2 coated MoS2 electrodes deliver the specific capacity of 435 and 636 mAh g-1, respectively, at current density of 100 mA g-1. These results imply that batteries using HfO2 coated MoS2 anodes retain 91% of the initial capacity; in contrast, bare MoS2 anodes retain only 63%. Also, HfO2 coated MoS2 anodes show one of the highest reported capacity values for MoS2. Cyclic voltammetry and X-ray photoelectron spectroscopy results suggest that HfO2 does not take part in electrochemical reaction. The mechanism of capacity retention with HfO2 coating is explained by ex situ transmission electron microscope imaging and electrical impedance spectroscopy. It is illustrated that HfO2 acts as a passivation layer at the anode/electrolyte interface and prevents structural degradation during charge/discharge process. Moreover, the amorphous nature of HfO2 allows facile diffusion of Na ions. These results clearly show the potential of HfO2 coated MoS2 anodes, which performance is significantly higher than previous reports where bulk MoS2 or composites of MoS2 with carbonaceous materials are used. © 2015 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Self-consistent embedding of density-matrix renormalization group wavefunctions in a density functional environment.

Science.gov (United States)

Dresselhaus, Thomas; Neugebauer, Johannes; Knecht, Stefan; Keller, Sebastian; Ma, Yingjin; Reiher, Markus

2015-01-28

We present the first implementation of a density matrix renormalization group algorithm embedded in an environment described by density functional theory. The frozen density embedding scheme is used with a freeze-and-thaw strategy for a self-consistent polarization of the orbital-optimized wavefunction and the environmental densities with respect to each other.

Modeling and Implementation of HfO2-based Ferroelectric Tunnel Junctions

Science.gov (United States)

Pringle, Spencer Allen

HfO2-based ferroelectric tunnel junctions (FTJs) represent a unique opportunity as both a next-generation digital non-volatile memory and as synapse devices in braininspired logic systems, owing to their higher reliability compared to filamentary resistive random-access memory (ReRAM) and higher speed and lower power consumption compared to competing devices, including phase-change memory (PCM) and state-of-the-art FTJ. Ferroelectrics are often easier to deposit and have simpler material structure than films for magnetic tunnel junctions (MTJs). Ferroelectric HfO2 also enables complementary metal-oxide-semiconductor (CMOS) compatibility, since lead zirconate titanate (PZT) and BaTiO3-based FTJs often are not. No other groups have yet demonstrated a HfO2-based FTJ (to best of the author's knowledge) or applied it to a suitable system. For such devices to be useful, system designers require models based on both theoretical physical analysis and experimental results of fabricated devices in order to confidently design control systems. Both the CMOS circuitry and FTJs must then be designed in layout and fabricated on the same die. This work includes modeling of proposed device structures using a custom python script, which calculates theoretical potential barrier heights as a function of material properties and corresponding current densities (ranging from 8x103 to 3x10-2 A/cm 2 with RHRS/RLRS ranging from 5x105 to 6, depending on ferroelectric thickness). These equations were then combined with polynomial fits of experimental timing data and implemented in a Verilog-A behavioral analog model in Cadence Virtuoso. The author proposes tristate CMOS control systems, and circuits, for implementation of FTJ devices as digital memory and presents simulated performance. Finally, a process flow for fabrication of FTJ devices with CMOS is presented. This work has therefore enabled the fabrication of FTJ devices at RIT and the continued investigation of them as applied to any

Rydberg energies using excited state density functional theory

International Nuclear Information System (INIS)

Cheng, C.-L.; Wu Qin; Van Voorhis, Troy

2008-01-01

We utilize excited state density functional theory (eDFT) to study Rydberg states in atoms. We show both analytically and numerically that semilocal functionals can give quite reasonable Rydberg energies from eDFT, even in cases where time dependent density functional theory (TDDFT) fails catastrophically. We trace these findings to the fact that in eDFT the Kohn-Sham potential for each state is computed using the appropriate excited state density. Unlike the ground state potential, which typically falls off exponentially, the sequence of excited state potentials has a component that falls off polynomially with distance, leading to a Rydberg-type series. We also address the rigorous basis of eDFT for these systems. Perdew and Levy have shown using the constrained search formalism that every stationary density corresponds, in principle, to an exact stationary state of the full many-body Hamiltonian. In the present context, this means that the excited state DFT solutions are rigorous as long as they deliver the minimum noninteracting kinetic energy for the given density. We use optimized effective potential techniques to show that, in some cases, the eDFT Rydberg solutions appear to deliver the minimum kinetic energy because the associated density is not pure state v-representable. We thus find that eDFT plays a complementary role to constrained DFT: The former works only if the excited state density is not the ground state of some potential while the latter applies only when the density is a ground state density.

Phenomena induced by powerful HF pumping towards magnetic zenith with a frequency near the F-region critical frequency and the third electron gyro harmonic frequency

Directory of Open Access Journals (Sweden)

N. F. Blagoveshchenskaya

2009-01-01

Full Text Available Multi-instrument observational data from an experiment on 13 October 2006 at the EISCAT/HEATING facility at Tromsø, Norway are analysed. The experiment was carried out in the evening hours when the electron density in the F-region dropped, and the HF pump frequency fH was near and then above the critical frequency of the F2 layer. The distinctive feature of this experiment is that the pump frequency was just below the third electron gyro harmonic frequency, while both the HF pump beam and UHF radar beam were directed towards the magnetic zenith (MZ. The HF pump-induced phenomena were diagnosed with several instruments: the bi-static HF radio scatter on the London-Tromsø-St. Petersburg path, the CUTLASS radar in Hankasalmi (Finland, the European Incoherent Scatter (EISCAT UHF radar at Tromsø and the Tromsø ionosonde (dynasonde. The results show thermal electron excitation of the HF-induced striations seen simultaneously from HF bi-static scatter and CUTLASS radar observations, accompanied by increases of electron temperature when the heater frequency was near and then above the critical frequency of the F2 layer by up to 0.4 MHz. An increase of the electron density up to 25% accompanied by strong HF-induced electron heating was observed, only when the heater frequency was near the critical frequency and just below the third electron gyro harmonic frequency. It is concluded that the combined effect of upper hybrid resonance and gyro resonance at the same altitude gives rise to strong electron heating, the excitation of striations, HF ray trapping and extension of HF waves to altitudes where they can excite Langmuir turbulence and fluxes of electrons accelerated to energies that produce ionization.

Phenomena induced by powerful HF pumping towards magnetic zenith with a frequency near the F-region critical frequency and the third electron gyro harmonic frequency

Directory of Open Access Journals (Sweden)

N. F. Blagoveshchenskaya

2009-01-01

Full Text Available Multi-instrument observational data from an experiment on 13 October 2006 at the EISCAT/HEATING facility at Tromsø, Norway are analysed. The experiment was carried out in the evening hours when the electron density in the F-region dropped, and the HF pump frequency f_H was near and then above the critical frequency of the F2 layer. The distinctive feature of this experiment is that the pump frequency was just below the third electron gyro harmonic frequency, while both the HF pump beam and UHF radar beam were directed towards the magnetic zenith (MZ. The HF pump-induced phenomena were diagnosed with several instruments: the bi-static HF radio scatter on the London-Tromsø-St. Petersburg path, the CUTLASS radar in Hankasalmi (Finland, the European Incoherent Scatter (EISCAT UHF radar at Tromsø and the Tromsø ionosonde (dynasonde. The results show thermal electron excitation of the HF-induced striations seen simultaneously from HF bi-static scatter and CUTLASS radar observations, accompanied by increases of electron temperature when the heater frequency was near and then above the critical frequency of the F2 layer by up to 0.4 MHz. An increase of the electron density up to 25% accompanied by strong HF-induced electron heating was observed, only when the heater frequency was near the critical frequency and just below the third electron gyro harmonic frequency. It is concluded that the combined effect of upper hybrid resonance and gyro resonance at the same altitude gives rise to strong electron heating, the excitation of striations, HF ray trapping and extension of HF waves to altitudes where they can excite Langmuir turbulence and fluxes of electrons accelerated to energies that produce ionization.

High energy HF pulsed lasers

International Nuclear Information System (INIS)

Patterson, E.L.; Gerber, R.A.

1976-01-01

Recent experiments show that pulsed HF lasers are capable of producing high energy with good efficiency. Preliminary experiments show that the laser radiation from the high-gain medium can be controlled with a low-power probe laser beam or with low-level feedback. These results indicate that the HF laser may have potential for second-generation laser fusion experiments

Tunneling current in HfO2 and Hf0.5Zr0.5O2-based ferroelectric tunnel junction

Science.gov (United States)

Dong, Zhipeng; Cao, Xi; Wu, Tong; Guo, Jing

2018-03-01

Ferroelectric tunnel junctions (FTJs) have been intensively explored for future low power data storage and information processing applications. Among various ferroelectric (FE) materials studied, HfO2 and H0.5Zr0.5O2 (HZO) have the advantage of CMOS process compatibility. The validity of the simple effective mass approximation, for describing the tunneling process in these materials, is examined by computing the complex band structure from ab initio simulations. The results show that the simple effective mass approximation is insufficient to describe the tunneling current in HfO2 and HZO materials, and quantitative accurate descriptions of the complex band structures are indispensable for calculation of the tunneling current. A compact k . p Hamiltonian is parameterized to and validated by ab initio complex band structures, which provides a method for efficiently and accurately computing the tunneling current in HfO2 and HZO. The device characteristics of a metal/FE/metal structure and a metal/FE/semiconductor (M-F-S) structure are investigated by using the non-equilibrium Green's function formalism with the parameterized effective Hamiltonian. The result shows that the M-F-S structure offers a larger resistance window due to an extra barrier in the semiconductor region at off-state. A FTJ utilizing M-F-S structure is beneficial for memory design.

Tracking magmatic processes through Zr/Hf ratios in rocks and Hf and Ti zoning in zircons: An example from the Spirit Mountain batholith, Nevada

Science.gov (United States)

Lowery, Claiborne L.E.; Miller, C.F.; Walker, B.A.; Wooden, J.L.; Mazdab, F.K.; Bea, F.

2006-01-01

Zirconium and Hf are nearly identical geochemically, and therefore most of the crust maintains near-chondritic Zr/Hf ratios of ???35-40. By contrast, many high-silica rhyolites and granites have anomalously low Zr/Hf (15-30). As zircon is the primary reservoir for both Zr and Hf and preferentially incorporates Zr, crystallization of zircon controls Zr/ Hf, imprinting low Zr/Hf on coexisting melt. Thus, low Zr/Hf is a unique fingerprint of effective magmatic fractionation in the crust. Age and compositional zonation in zircons themselves provide a record of the thermal and compositional histories of magmatic systems. High Hf (low Zr/ Hf) in zircon zones demonstrates growth from fractionated melt, and Ti provides an estimate of temperature of crystallization (TTiZ) (Watson and Harrison, 2005). Whole-rock Zr/Hf and zircon zonation in the Spirit Mountain batholith, Nevada, document repeated fractionation and thermal fluctuations. Ratios of Zr/Hf are ???30-40 for cumulates and 18-30 for high-SiO2 granites. In zircons, Hf (and U) are inversely correlated with Ti, and concentrations indicate large fluctuations in melt composition and TTiZ (>100??C) for individual zircons. Such variations are consistent with field relations and ion-probe zircon geochronology that indicate a >1 million year history of repeated replenishment, fractionation, and extraction of melt from crystal mush to form the low Zr/Hf high-SiO2 zone. ?? 2006 The Mineralogical Society.

Covariant Density Functionals: time-odd channel investigated

International Nuclear Information System (INIS)

Afanasjev, A. V.; Abusara, H.

2009-01-01

The description of exotic nuclear systems and phenomena requires a detailed understanding of all channels of density functional theories. The role of time-odd mean fields, their evidence in experiment, and an accurate description of these fields are subject of current interest. Recent studies advanced the understanding of these fields in energy density functional theories based on the Skyrme force [1,2]. Time-odd mean fields are related to nuclear magnetism in covariant density functional (CDF) theories [3]. They arise from space-like components of vector mesons and Lorentz invariance requires that their coupling strengths are identical to that of time-like components. There were only few limited efforts to understand the role of time-odd mean fields in covariant density functional theory [4,5]. For example, the microscopic role of nuclear magnetism and its impact on rotational properties of nuclei has been studied in Ref. [5]. It is known that time-odd mean fields modify the angular momentum content of the single-particle orbitals and thus the moments of inertia, effective alignments, alignment gains at the band crossings and other physical observables. We aim on more detailed and systematic understanding of the role of time-odd mean fields in covariant density functional theory. This investigation covers both rotating and non-rotating systems. It is shown that contrary to the Skyrme energy density functionals time-odd mean fields of CDF theory always provide additional binding in the systems with broken time-reversal symmetry (rotating nuclei, odd mass nuclei). This additional binding increases with spin and has its maximum exactly at the terminating state [6], where it can reach several MeV. The impact of time-odd mean fields on the properties of rotating systems has been studied in a systematic way (as a function of particle number and deformation) across the nuclear chart [7]. In addition, this contribution extends these studies to non-rotating systems such as

Density functional theory of the electrical double layer: the RFD functional

International Nuclear Information System (INIS)

Gillespie, Dirk; Valisko, Monika; Boda, Dezso

2005-01-01

Density functional theory (DFT) of electrolytes is applied to the electrical double layer under a wide range of conditions. The ions are charged, hard spheres of different size and valence, and the wall creating the double layer is uncharged, weakly charged, and strongly charged. Under all conditions, the density and electrostatic potential profiles calculated using the recently proposed RFD electrostatic functional (Gillespie et al 2002 J. Phys.: Condens. Matter 14 12129; 2003 Phys. Rev. E 68 031503) compare well to Monte Carlo simulations. When the wall is strongly charged, the RFD functional results agree with the results of a simpler perturbative electrostatic DFT, but the two functionals' results qualitatively disagree when the wall is uncharged or weakly charged. The RFD functional reproduces these phenomena of weakly charged double layers. It also reproduces bulk thermodynamic quantities calculated from pair correlation functions

First principles study the stability and mechanical properties of MC (M = Ti, V, Zr, Nb, Hf and Ta) compounds

International Nuclear Information System (INIS)

Liu, YangZhen; Jiang, YeHua; Zhou, Rong; Feng, Jing

2014-01-01

Highlights: • The stability and elastic constants of carbides are studied by first principles. • The rules of modulus of MC compounds are discussed by their group. • The hardness of carbides is estimated in this paper at the first time. -- Abstract: The first principles calculations based on density functional theory (DFT) were adopted to investigate the stability, elastic constants, chemical bonding, Debye temperature and hardness of MC (M = Ti, V, Zr, Nb, Hf and Ta) compounds. The cohesive energy and formation enthalpy of these carbides indicate that they are thermodynamically stable structures. The population analysis was used to discuss the chemical bonding of these carbides. The elastic constants and moduli of these compounds were calculated. The results show that the bulk moduli of the carbides of transition metals from the fourth group (TiC, ZrC, HfC) are lower than the fifth group (VC, NbC, TaC). However, the Young’s moduli of the carbides from fourth group are higher than the fifth group. The hardness of compounds was estimated using a semi empirical hardness theory

Orthogonal bases of radial functions for charge density refinements

International Nuclear Information System (INIS)

Restori, R.

1990-01-01

Charge density determination from X-ray measurements necessitates the evaluation of the Fourier-Bessel transforms of the radial functions used to expand the charge density. Analytical expressions are given here for four sets of orthogonal functions which can substitute for the 'traditional exponential functions' set in least-squares refinements. (orig.)

Clinical and prognostic value of spot urinary creatinine in chronic heart failure-An analysis from GISSI-HF.

Science.gov (United States)

Ter Maaten, Jozine M; Maggioni, Aldo Pietro; Latini, Roberto; Masson, Serge; Tognoni, Gianni; Tavazzi, Luigi; Signorini, Stefano; Voors, Adriaan A; Damman, Kevin

2017-06-01

This study aimed to identify patient characteristics associated with low urinary creatinine in morning spot urine and investigate its association with clinical outcome. Twenty-four-hour creatinine excretion is an established marker of muscle mass in heart failure and other populations. Spot urine creatinine might be an easy obtainable, cheap marker of muscle wasting and prognosis in heart failure (HF) patients. Spot urine creatinine concentration was measured in 2130 patients included in the GISSI-HF trial. We evaluated the prognostic value of urinary creatinine and its relation with clinical variables. Median spot urinary creatinine was 0.80 (IQR 0.50-1.10) g/L. Lower spot urinary creatinine was associated with older age, smaller height and weight, higher NYHA class, worse renal function and more frequent spironolactone and diuretic use (all Pcreatinine was independently associated with an increased risk of all-cause mortality or HF hospitalization (HR, 1.59 [1.21-2.08] per log decrease, P=.001), and all-cause mortality (HR, 1.75 [1.25-2.45] per log decrease, P=.001). Lower urinary creatinine, measured in morning spot urine in patients with chronic HF, is associated with worse renal function, smaller body size, more severe HF and is independently associated with an increased risk of all-cause death and HF hospitalization. Copyright © 2017 Elsevier Inc. All rights reserved.

Time-dependent density-functional tight-binding method with the third-order expansion of electron density.

Science.gov (United States)

Nishimoto, Yoshio

2015-09-07

We develop a formalism for the calculation of excitation energies and excited state gradients for the self-consistent-charge density-functional tight-binding method with the third-order contributions of a Taylor series of the density functional theory energy with respect to the fluctuation of electron density (time-dependent density-functional tight-binding (TD-DFTB3)). The formulation of the excitation energy is based on the existing time-dependent density functional theory and the older TD-DFTB2 formulae. The analytical gradient is computed by solving Z-vector equations, and it requires one to calculate the third-order derivative of the total energy with respect to density matrix elements due to the inclusion of the third-order contributions. The comparison of adiabatic excitation energies for selected small and medium-size molecules using the TD-DFTB2 and TD-DFTB3 methods shows that the inclusion of the third-order contributions does not affect excitation energies significantly. A different set of parameters, which are optimized for DFTB3, slightly improves the prediction of adiabatic excitation energies statistically. The application of TD-DFTB for the prediction of absorption and fluorescence energies of cresyl violet demonstrates that TD-DFTB3 reproduced the experimental fluorescence energy quite well.

What can we learn from HF signal scattered from a discrete arc?

Directory of Open Access Journals (Sweden)

E. Séran

2009-05-01

Full Text Available We present observations of a discrete southward propagating arc which appeared in the mid-night sector at latitudes equatorward of main substorm activity. The arc observations were made simultaneously by the ALFA (Auroral Light Fine Analysis optical camera, the SuperDARN-CUTLASS HF radar and the Demeter satellite during a coordinated multi-instrumental campaign conducted at the KEOPS/ESRANGE site in December 2006. The SuperDARN HF signal which is often lost in the regions of strong electron precipitation yields in our case clear backscatter from an isolated arc of weak intensity. Consequently we are able to study arc dynamics, the formation of meso-scale irregularities of the electron density along the arc, compare the arc motion with the convection of surrounding plasma and discuss the contribution of ionospheric ions in the arc erosion and its propagation.

A new Ti-Zr-Hf-Cu-Ni-Si-Sn bulk amorphous alloy with high glass-forming ability

International Nuclear Information System (INIS)

Huang, Y.J.; Shen, J.; Sun, J.F.; Yu, X.B.

2007-01-01

The effect of Sn substitution for Cu on the glass-forming ability was investigated in Ti 41.5 Zr 2.5 Hf 5 Cu 42.5-x Ni 7.5 Si 1 Sn x (x = 0, 1, 3, 5, 7) alloys by using differential scanning calorimetry (DSC) and X-ray diffractometry. The alloy containing 5% Sn shows the highest glass-forming ability (GFA) among the Ti-Zr-Hf-Cu-Ni-Si-Sn system. Fully amorphous rod sample with diameters up to 6 mm could be successfully fabricated by the copper mold casting Ti 41.5 Zr 2.5 Hf 5 Cu 37.5 Ni 7.5 Si 1 Sn 5 alloy. The activation energies for glass transition and crystallization for Ti 41.5 Zr 2.5 Hf 5 Cu 37.5 Ni 7.5 Si 1 Sn 5 amorphous alloy are both larger than those values for the Sn-free alloy. The enhancement in GFA and thermal stability after the partial replacement of Cu by Sn may be contributed to the strong atomic bonding nature between Ti and Sn and the increasing of atomic packing density. The amorphous Ti 41.5 Zr 2.5 Hf 5 Cu 37.5 Ni 7.5 Si 1 Sn 5 alloy also possesses superior mechanical properties

Non-thermal atmospheric pressure HF plasma source: generation of nitric oxide and ozone for bio-medical applications

Science.gov (United States)

Kühn, S.; Bibinov, N.; Gesche, R.; Awakowicz, P.

2010-01-01

A new miniature high-frequency (HF) plasma source intended for bio-medical applications is studied using nitrogen/oxygen mixture at atmospheric pressure. This plasma source can be used as an element of a plasma source array for applications in dermatology and surgery. Nitric oxide and ozone which are produced in this plasma source are well-known agents for proliferation of the cells, inhalation therapy for newborn infants, disinfection of wounds and blood ozonation. Using optical emission spectroscopy, microphotography and numerical simulation, the gas temperature in the active plasma region and plasma parameters (electron density and electron distribution function) are determined for varied nitrogen/oxygen flows. The influence of the gas flows on the plasma conditions is studied. Ozone and nitric oxide concentrations in the effluent of the plasma source are measured using absorption spectroscopy and electro-chemical NO-detector at variable gas flows. Correlations between plasma parameters and concentrations of the particles in the effluent of the plasma source are discussed. By varying the gas flows, the HF plasma source can be optimized for nitric oxide or ozone production. Maximum concentrations of 2750 ppm and 400 ppm of NO and O3, correspondingly, are generated.

Ultrathin ZnS and ZnO Interfacial Passivation Layers for Atomic-Layer-Deposited HfO2 Films on InP Substrates.

Science.gov (United States)

Kim, Seung Hyun; Joo, So Yeong; Jin, Hyun Soo; Kim, Woo-Byoung; Park, Tae Joo

2016-08-17

Ultrathin ZnS and ZnO films grown by atomic layer deposition (ALD) were employed as interfacial passivation layers (IPLs) for HfO2 films on InP substrates. The interfacial layer growth during the ALD of the HfO2 film was effectively suppressed by the IPLs, resulting in the decrease of electrical thickness, hysteresis, and interface state density. Compared with the ZnO IPL, the ZnS IPL was more effective in reducing the interface state density near the valence band edge. The leakage current density through the film was considerably lowered by the IPLs because the film crystallization was suppressed. Especially for the film with the ZnS IPL, the leakage current density in the low-voltage region was significantly lower than that observed for the film with the ZnO IPL, because the direct tunneling current was suppressed by the higher conduction band offset of ZnS with the InP substrate.

Thermodynamics of HfCl4-KCl molten mixtures containing HfCl4 up to 33.3 mol. per cent

International Nuclear Information System (INIS)

Smirnov, M.V.; Salyulev, A.B.; Kudyakov, V.Ya.

1980-01-01

Based on measurements of saturated vapour pressure in components of melted mixtures of HfCl 4 -KCl, depending on temperature and concentration, calculated are the results of changes in activity coefficients of hafnium tetrachloride and potassium chloride on transition from diluted solutions, where the Henry law is met, to those concentrated where the law is disobeyed. Growth in the activity coefficient of HfCl 4 is due to dissociation of complex groups of HfCl 6 2- into complexes with a lesser number of ligands and decreasing relative binding energy of Hf 4+ -Cl - there. In this case, marked changes take place in partial enthalpy and entropy of hafnium tetrachloride mixing. Similar dependences are observed for potassium chloride, but they are expressed considerably weaker. Evaporation enthalpy and entropy are calculated for HfCl 4 and KCl monomers from their melted mixtures of various concentrations

Energy vs. density on paths toward exact density functionals

DEFF Research Database (Denmark)

Kepp, Kasper Planeta

2018-01-01

Recently, the progression toward more exact density functional theory has been questioned, implying a need for more formal ways to systematically measure progress, i.e. a “path”. Here I use the Hohenberg-Kohn theorems and the definition of normality by Burke et al. to define a path toward exactness...

Crystal structures of KM(AsF6)3 (M2+ = Mg, Co, Mn, Zn), KCu(SbF6)3 and [Co(HF)2]Sr[Sr(HF)]2-[Sr(HF)2]2[AsF6]12

International Nuclear Information System (INIS)

Mazej, Zoran; Goreshnik, Evgeny

2015-01-01

The KM(AsF 6 ) 3 (M 2+ = Mg, Co, Mn, Zn) and KCu(SbF 6 ) 3 compounds crystallize isotypically to previously known KNi(AsF 6 ) 3 . The main features of the structure of these compounds are rings of MF 6 octahedra sharing apexes with AsF 6 octahedra connected into infinite tri-dimensional frameworks. In this arrangement cavities are formed where K + cations are placed. Single crystals of CoSr 5 (AsF 6 ) 12 .8HF were obtained as one of the products after the crystallization of 3KF/CoF 2 /SrF 2 mixture in the presence of AsF 5 in anhydrous HF. The CoSr 5 (AsF 6 ) 12 .8HF is monoclinic, C/2c (No.15), with a = 26.773(5) Aa, b = 10.087(2) Aa, c = 21.141(5) Aa, β = 93.296(13) circle , V = 5699.9(19) Aa 3 at 200 K, and Z = 4. There are three crystallographically non-equivalent Sr 2+ cations in the crystal structure of CoSr 5 (AsF 6 ) 12 .8HF. The Sr1 is coordinated by ten fluorine atoms from eight different [AsF 6 ]- anions, meanwhile Sr2 and Sr3 are bound to nine fluorine atoms provided by one HF and eight AsF 6 units or by two HF and six AsF 6 units, respectively. The Co 2+ is coordinated distorted-octahedrally by six fluorine atoms from two HF molecules and four different AsF 6 units. All those moieties in the crystal structure of [Co(HF) 2 ]Sr[Sr(HF)] 2 [Sr(HF) 2 ] 2 [AsF 6 ] 12 are connected into tridimensional framework. The CoSr 5 (AsF 6 ) 12 .8HF is a unique example of compound where HF molecules are directly bound via fluorine atoms to two different metal centres.

TEM study of structural and microstructural characteristics of a precipitate phase in Ni-rich Ni–Ti–Hf and Ni–Ti–Zr shape memory alloys

International Nuclear Information System (INIS)

Santamarta, R.; Arróyave, R.; Pons, J.; Evirgen, A.; Karaman, I.; Karaca, H.E.; Noebe, R.D.

2013-01-01

The precipitates formed after suitable thermal treatments in seven Ni-rich Ni–Ti–Hf and Ni–Ti–Zr high-temperature shape memory alloys have been investigated by conventional and high-resolution transmission electron microscopy. In both ternary systems, the precipitate coarsening kinetics become faster as the Ni and ternary element contents (Hf or Zr) of the bulk alloy are increased, in agreement with the precipitate composition measured by energy-dispersive X-ray microanalysis. The precipitate structure has been found to be the same in both Hf- and Zr-containing ternary alloys, and determined to be a superstructure of the B2 austenite phase, which arises from a recombination of the Hf/Zr and Ti atoms in their sublattice. Two different structural models for the precipitate phase were optimized using density functional theory methods. These calculations indicate that the energetics of the structure are not very sensitive to the atomic configuration of the Ti–Hf/Zr planes, thus significant configurational disorder due to entropic effects can be envisaged at high temperatures. The precipitates are fully coherent with the austenite B2 matrix; however, upon martensitic transformation, they lose some coherency with the B19′ matrix as a result of the transformation shear process in the surrounding matrix. The strain accommodation around the particles is much easier in the Ni–Ti–Zr-containing alloys than in the Ni–Ti–Hf system, which correlates well with the lower transformation strain and stiffness predicted for the Ni–Ti–Zr alloys. The B19′ martensite twinning modes observed in the studied Ni-rich ternary alloys are not changed by the new precipitated phase, being equivalent to those previously reported in Ni-poor ternary alloys

Effect of La doping on interface barrier between Si-passivated Ge and insulating HfO{sub 2}

Energy Technology Data Exchange (ETDEWEB)

Kolomiiets, Nadiia M.; Afanas' ev, Valery V.; Madia, Oreste; Stesmans, Andre [Department of Physics and Astronomy, University of Leuven, Celestijnenlaan 200D, 3001 Leuven (Belgium); Cott, Daire J.; Collaert, Nadine [Imec, Kapeldreef 75, 3001 Leuven (Belgium); Thean, Aaron [Imec, Kapeldreef 75, 3001 Leuven (Belgium); National University of Singapore (Singapore)

2016-12-15

By analyzing internal photoemission of electrons from Si/SiO{sub x}-passivated Ge into insulating HfO{sub 2} we found that insertion of additional La interlayer between SiO{sub x} and HfO{sub 2} leads to dramatic increase (more than by factor of 20) of the barrier transparency. However, no measurable variation of the interface barrier height is observed suggesting that La induces intermixing of near-interface oxide stack resulting in development of additional density of states corresponding to conduction band of LaO{sub x} and HfO{sub x} sub-networks. At the same time, photoemission results indicate the presence of discrete positive charges in the near-interface oxide layer which may explain the observed ∝1 V shift of capacitance-voltage curves. (copyright 2016 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim)

Zirconium Zr and hafnium Hf

International Nuclear Information System (INIS)

Busev, A.I.; Tiptsova, V.G.; Ivanov, V.M.

1978-01-01

The basic methods for extracting and determining Zr(4) and Hf(4) are described. Diantipyrinemethane and its alkyl homologs selectively extract Zr and Hf from HNO 3 solutions in the presence of nitrates. Zr is selectively extracted with tetraethyldiamide of heptyl phosphoric acid (in benzene) as well as with 2-thenoyltrifluoroacetone (in an acid). The latter reagents is suitable for rapid determination of 95 Zr in a mixture with 95 Nb and other fragments. The complexometric determination of Zr is based on formation of a stable complex of Zr with EDTA. The titration is carried out in the presence of n-sulfobenzene-azo-pyrocatechol, eriochrome black T. The determination is hindered by Hf, fluoride-, phosphate-, oxalate- and tartrate-ions. The method is used for determining Zr in zircon and eudialyte ore. Zr is determined photometrically with the aid of xylenol orange, arsenazo 3 and pyrocatechol violet (in phosphorites). Hf is determined in the presence of Zr photometrically with the aid of xylenol orange or methyl-thymol blue. The method is based on Zr being masked with hydrogen peroxide in the presence of sulfate-ions

Effect of various nitrogen flow ratios on the optical properties of (Hf:N-DLC films prepared by reactive magnetron sputtering

Directory of Open Access Journals (Sweden)

Meng Qi

2017-08-01

Full Text Available Hf and N co-doped diamond-like carbon [(Hf:N-DLC] films were deposited on 316L stainless steel and glass substrates through reactive magnetron sputtering of hafnium and carbon targets at various nitrogen flow ratios (R=N2/[N2+CH4+Ar]. The effects of chemical composition and crystal structure on the optical properties of the (Hf:N-DLC films were studied. The obtained films consist of uniform HfN nanocrystallines embedded into the DLC matrix. The size of the graphite clusters with sp2 bonds (La and the ID/IG ratio increase to 2.47 nm and 3.37, respectively, with increasing R. The optical band gap of the films decreases from 2.01 eV to 1.84 eV with increasing R. This finding is consistent with the trends of structural transformations and could be related to the increase in the density of π-bonds due to nitrogen incorporation. This paper reports the influence of nitrogen flow ratio on the correlation among the chemical composition, crystal structure, and optical properties of (Hf:N-DLC films.

Multicomponent density-functional theory for time-dependent systems

NARCIS (Netherlands)

Butriy, O.; Ebadi, H.; de Boeij, P. L.; van Leeuwen, R.; Gross, E. K. U.

2007-01-01

We derive the basic formalism of density functional theory for time-dependent electron-nuclear systems. The basic variables of this theory are the electron density in body-fixed frame coordinates and the diagonal of the nuclear N-body density matrix. The body-fixed frame transformation is carried

Improved Density Functional Tight Binding Potentials for Metalloid Aluminum Clusters

Science.gov (United States)

2016-06-01

unlimited IMPROVED DENSITY-FUNCTIONAL TIGHT BINDING POTENTIALS FOR METALLOID ALUMINUM CLUSTERS by Joon H. Kim June 2016 Thesis Advisor...DATES COVERED Master’s thesis 4. TITLE AND SUBTITLE IMPROVED DENSITY-FUNCTIONAL TIGHT BINDING POTENTIALS FOR METALLOID ALUMINUM CLUSTERS 5. FUNDING...repulsive potentials for use in density-functional tight binding (DFTB) simulations of low-valence aluminum metalloid clusters . These systems are under

Relationship between CCR and NT-proBNP in Chinese HF patients, and their correlations with severity of HF.

Science.gov (United States)

Lu, Zhigang; Wang, Bo; Wang, Yunliang; Qian, Xueqing; Zheng, Wei; Wei, Meng

2014-01-01

To evaluate the relationship between creatinine clearance rate (CCR) and the level of N-terminal pro-B-type natriuretic peptide (NT-proBNP) in heart failure (HF) patients and their correlations with HF severity. Two hundred and one Chinese patients were grouped according to the New York Heart Association (NYHA) classification as NYHA 1-2 and 3-4 groups and 135 cases out of heart failure patients as control group. The following variables were compared among these three groups: age, sex, body mass index (BMI), smoking status, hypertension, diabetes, NT-proBNP, creatinine (Cr), uric acid (UA), left ventricular end-diastolic diameter (LVEDD), and CCR. The biomarkers of NT-proBNP, Cr, UA, LVEDD, and CCR varied significantly in the three groups, and these variables were positively correlated with the NHYA classification. The levels of NT-proBNP and CCR were closely related to the occurrence of HF and were independent risk factors for HF. At the same time, there was a significant negative correlation between the levels of NT-proBNP and CCR. The area under the receiver operating characteristic curve suggested that the NT-proBNP and CCR have high accuracy for diagnosis of HF and have clinical diagnostic value. NT-proBNP and CCR may be important biomarkers in evaluating the severity of HF.

A density functional approach to ferrogels

Science.gov (United States)

Cremer, P.; Heinen, M.; Menzel, A. M.; Löwen, H.

2017-07-01

Ferrogels consist of magnetic colloidal particles embedded in an elastic polymer matrix. As a consequence, their structural and rheological properties are governed by a competition between magnetic particle-particle interactions and mechanical matrix elasticity. Typically, the particles are permanently fixed within the matrix, which makes them distinguishable by their positions. Over time, particle neighbors do not change due to the fixation by the matrix. Here we present a classical density functional approach for such ferrogels. We map the elastic matrix-induced interactions between neighboring colloidal particles distinguishable by their positions onto effective pairwise interactions between indistinguishable particles similar to a ‘pairwise pseudopotential’. Using Monte-Carlo computer simulations, we demonstrate for one-dimensional dipole-spring models of ferrogels that this mapping is justified. We then use the pseudopotential as an input into classical density functional theory of inhomogeneous fluids and predict the bulk elastic modulus of the ferrogel under various conditions. In addition, we propose the use of an ‘external pseudopotential’ when one switches from the viewpoint of a one-dimensional dipole-spring object to a one-dimensional chain embedded in an infinitely extended bulk matrix. Our mapping approach paves the way to describe various inhomogeneous situations of ferrogels using classical density functional concepts of inhomogeneous fluids.

Recent developments in LIBXC - A comprehensive library of functionals for density functional theory

Science.gov (United States)

Lehtola, Susi; Steigemann, Conrad; Oliveira, Micael J. T.; Marques, Miguel A. L.

2018-01-01

LIBXC is a library of exchange-correlation functionals for density-functional theory. We are concerned with semi-local functionals (or the semi-local part of hybrid functionals), namely local-density approximations, generalized-gradient approximations, and meta-generalized-gradient approximations. Currently we include around 400 functionals for the exchange, correlation, and the kinetic energy, spanning more than 50 years of research. Moreover, LIBXC is by now used by more than 20 codes, not only from the atomic, molecular, and solid-state physics, but also from the quantum chemistry communities.

On the evolution of the density probability density function in strongly self-gravitating systems

International Nuclear Information System (INIS)

Girichidis, Philipp; Konstandin, Lukas; Klessen, Ralf S.; Whitworth, Anthony P.

2014-01-01

The time evolution of the probability density function (PDF) of the mass density is formulated and solved for systems in free-fall using a simple approximate function for the collapse of a sphere. We demonstrate that a pressure-free collapse results in a power-law tail on the high-density side of the PDF. The slope quickly asymptotes to the functional form P V (ρ)∝ρ –1.54 for the (volume-weighted) PDF and P M (ρ)∝ρ –0.54 for the corresponding mass-weighted distribution. From the simple approximation of the PDF we derive analytic descriptions for mass accretion, finding that dynamically quiet systems with narrow density PDFs lead to retarded star formation and low star formation rates (SFRs). Conversely, strong turbulent motions that broaden the PDF accelerate the collapse causing a bursting mode of star formation. Finally, we compare our theoretical work with observations. The measured SFRs are consistent with our model during the early phases of the collapse. Comparison of observed column density PDFs with those derived from our model suggests that observed star-forming cores are roughly in free-fall.

PEMISAHAN Zr – Hf SECARA SINAMBUNG MENGGUNAKAN MIXER SETTLER

Directory of Open Access Journals (Sweden)

Dwi Biyantoro

2017-01-01

Full Text Available ABSTRAK PEMISAHAN Zr – Hf SECARA SINAMBUNG MENGGUNAKANMIXER SETTLER. Telah dilakukan pemisahanZr – Hf secara sinambung menggunakan pengaduk pengenap (mixer settler 16 stage. Larutan umpan adalah zirkon nitrat dengan kadar Zr = 30786 ppm dan Hf = 499 ppm. Ekstraktan dipakai adalah solven 60 % TBP dalam kerosen dan larutan scrubbingyang dipakai adalah asam nitrat 1 M. Umpan masuk pada stageke 5 dikontakkan secara berlawanan arah dengan solven masuk pada stage ke 16 dan larutan scrubbing masuk pada stage ke 1. Tujuan penelitian ini adalah memisahkan unsur Zr dan Hf dari hasil olah pasir zirkon menggunakan solven TBP dengan alat mixer settler16 stage. Analisis umpan dan hasil proses pemisahan untuk zirkonium (Zr dilakukan dengan menggunakan alat pendar sinar-X, sedangkananalisis unsur hafnium (Hf menggunakan Analisis Pengaktifan Neutron (APN. Parameter penelitian dilakukan dengan variasi keasaman asam nitrat dalam umpan dan variasi waktu pada berbagai laju pengadukan. Hasil penelitian pemisahan unsur Zr dengan Hf diperolehkondisi optimum pada keasaman umpan 4 N HNO3, keseimbangan dicapai setelah 3jam dan laju pengadukan 3300 rpm. Hasil ekstrak  unsur zirkon (Zr diperoleh kadar sebesar 28577 ppm dengan efisiensi 92,76 % serta kadar pengotor hafnium (Hf sebesar 95 ppm. Kata Kunci: pemisahan Zr, Hf, ekstraksi, mixer settler, alat pendar sinar-X, APN. ABSTRACT SEPARATION of Zr - Hf CONTINUOUSLY USE THE MIXER SETTLER. Separation of Zr - Hf continuously using mixer settler 16 stage has been done. The feed solution is zircon nitrate concentration of Zr = 30786 ppm  and Hf = 499 ppm. As the solvent used extractant 60 % TBP in 40 % kerosene. Nitric acid solution used srubbing 1 M. The feed entered into stage to 5 is contacted with solvents direction on the stage to 16 and the scrubbing solution enter the stage to 1. The purpose of this study is to separate Zr and Hf of the results from the process of zircon sand using solvent TBP using 16 stage

Effective passivation of HfO{sub 2}/Ge interface by using nitrided germanate as passivation interlayer

Energy Technology Data Exchange (ETDEWEB)

Cheng, Zhi Xiang; Xu, Jing Ping; Liu, Lu; Huang, Yong [School of Optical and Electronic Information, Huazhong University of Science and Technology, Wuhan (China); Lai, Pui To [Department of Electrical and Electronic Engineering, The University of Hong Kong (China); Tang, Wing Man [Department of Applied Physics, The Hong Kong Polytechnic University (China)

2017-06-15

Ge metal-oxide-semiconductor (MOS) capacitor with YON/LaON, as interface passivation layer (IPL), and HfO{sub 2}, as gate dielectric, is proposed to take advantage of both the good passivation effect by LaON and the suppressed intermixing between HfO{sub 2} and Ge by YON. As a result, superior interfacial and electrical properties are obtained, as compared to samples with only YON or LaON as IPL: high k value (19.5), low interface-state density (6.64 x 10{sup 11} cm{sup -2} eV{sup -1}) and oxide-charge density (-4.18 x 10{sup 12} cm{sup -2}), small gate leakage current (1.15 x 10{sup -4} A cm{sup -2} at V{sub g} = V{sub fb} + 1 V), and good high-field reliability. Schematic diagram (a) and C-V curves (b) of the gate stack with YON/LaON dual IPL. (copyright 2017 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim)

Action mechanism of hydrogen gas on deposition of HfC coating using HfCl{sub 4}-CH{sub 4}-H{sub 2}-Ar system

Energy Technology Data Exchange (ETDEWEB)

Wang, Yalei, E-mail: yaleipm@csu.edu.cn [State Key Laboratory of Powder Metallurgy, Central South University, Changsha, 410083 (China); School of Metallurgy and Environment, Central South University, Changsha, 410083 (China); Li, Zehao [State Key Laboratory of Powder Metallurgy, Central South University, Changsha, 410083 (China); Xiong, Xiang, E-mail: xiongx@csu.edu.cn [State Key Laboratory of Powder Metallurgy, Central South University, Changsha, 410083 (China); Li, Xiaobin [School of Metallurgy and Environment, Central South University, Changsha, 410083 (China); Chen, Zhaoke; Sun, Wei [State Key Laboratory of Powder Metallurgy, Central South University, Changsha, 410083 (China)

2016-12-30

Highlights: • HfC coatings were deposited on C/C composites by LPCVD using HfCl4-CH4-H2-Ar system. • Action mechanism of H2 on structure and growth behavior of HfC coating was studied. • Increased H2 concentration leads to transformation in growth mechanism of coating. - Abstract: Hafnium carbide coatings were deposited on carbon/carbon composites by low pressure chemical vapor deposition using HfCl{sub 4}-CH{sub 4}-H{sub 2}-Ar system. The microstructure, mechanical and ablation resistance performance of HfC coatings deposited with various H{sub 2} concentrations were investigated. The effect of hydrogen gas on the deposition of HfC coating was also discussed. Results show that all of the deposited coatings are composed of single cubic HfC phase, the hydrogen gas acted as a crucial role in determining the preferred orientation, microstructure and growth behavior of HfC coatings. During the deposition process, the gas phase supersaturation of the reaction species can be controlled by adjusting the hydrogen gas concentration. When deposited with low hydrogen gas concentration, the coating growth was dominated by the nucleation of HfC, which results in the particle-stacked structure of HfC coating. Otherwise, the coating growth was dominated by the crystal growth at high hydrogen gas concentration, which leads to the column-arranged structure of HfC coating. Under the ablation environment, the coating C2 exhibits better configurational stability and ablation resistance. The coating structure has a significant influence on the mechanical and ablation resistance properties of HfC coating.

Functional development in density functional theory for superconductors

Energy Technology Data Exchange (ETDEWEB)

Sanna, Antonio; Gross, E.K.U.; Essenberger, Frank [Max Planck Institute of Microstructure Physics, Halle (Saale) (Germany)

2015-07-01

Density functional theory for superconductors (SCDFT) is a fully parameter-free approach to superconductivity that allows for accurate predictions of critical temperature and properties of superconductors. We report on the most recent extensions of the method, in particular the development of new functionals to: (1) incorporate in a correct fashion Migdal's theorem; (2) compute the excitation spectrum; (3) include spin-fluctuation mediated pairing Applications and predictions are shown for a set of materials, including conventional and unconventional superconductors.

Theoretical predictions of properties and volatility of chlorides and oxychlorides of group-4 elements. II. Adsorption of tetrachlorides and oxydichlorides of Zr, Hf, and Rf on neutral and modified surfaces

Science.gov (United States)

Pershina, V.; Borschevsky, A.; Iliaš, M.; Türler, A.

2014-08-01

With the aim to interpret results of gas-phase chromatography experiments on volatility of group-4 tetrachlorides and oxychlorides including those of Rf, adsorption enthalpies of these species on neutral, and modified quartz surfaces were estimated on the basis of relativistic, two-component Density Functional Theory calculations of MCl4, MOCl2, MCl6-, and MOCl42 with the use of adsorption models. Several mechanisms of adsorption were considered. In the case of physisorption of MCl4, the trend in the adsorption energy in the group should be Zr > Hf > Rf, so that the volatility should change in the opposite direction. The latter trend complies with the one in the sublimation enthalpies, ΔHsub, of the Zr and Hf tetrachlorides, i.e., Zr Hf > Rf, as defined by the complex formation energies. In the case of adsorption of MCl4 on a chlorinated quartz surface, formation of the MCl62- surface complexes can occur, so that the trend in the adsorption strength should be Zr ≤ Hf < Rf. All the predicted sequences, showing a smooth change of the adsorption energy in the group, are in disagreement with the reversed trend Zr ≈ Rf < Hf, observed in the "one-atom-at-a-time" gas-phase chromatography experiments. Thus, currently no theoretical explanation can be found for the experimental observations.

Epitaxial condition and polarity in GaN grown on a HfN-buffered Si(111) wafer

Science.gov (United States)

Xu, X.; Armitage, R.; Shinkai, Satoko; Sasaki, Katsutaka; Kisielowski, C.; Weber, E. R.

2005-05-01

Single-crystal GaN thin films have been deposited epitaxially on a HfN-buffered Si(111) substrates by molecular-beam epitaxy. The microstructural and compositional characteristics of the films were studied in detail by transmission electron microscopy (TEMs). Cross-sectional TEM investigations have revealed the crystallographic orientation relationship in different GaN /HfN/Si layers. GaN film polarity is studied by conventional TEM and convergent beam electron diffraction simulations, and the results show that the GaN film has a Ga polarity with relatively high density of inversion domains. Based on our observations, growth mechanisms related to the structural properties are discussed.

Equation satisfied by electron-electron mutual Coulomb repulsion energy density functional

OpenAIRE

Joubert, Daniel P.

2011-01-01

The electron-electron mutual Coulomb repulsion energy density functional satisfies an equation that links functionals and functional derivatives at N-electron and (N-1)-electron densities for densities determined from the same adiabatic scaled external potential for the N-electron system.

Density-functional theory in one dimension for contact-interacting fermions

International Nuclear Information System (INIS)

Magyar, R.J.; Burke, K.

2004-01-01

A density-functional theory is developed for fermions in one dimension, interacting via a δ function. Such systems provide a natural testing ground for questions of principle, as the local-density approximation should be highly accurate since for this interaction type the exchange contribution to the local-density approximation is intrinsically self-interaction-free. The exact-exchange contribution to the total energy is a local functional of the density. A local-density approximation for correlation is obtained using perturbation theory and Bethe ansatz results for the one-dimensional contact-interacting uniform Fermi gas. The ground-state energies are calculated for two finite systems, the analogs of helium and of Hooke's atom. The local-density approximation is shown to be excellent as expected

Self-contained filtered density function

Science.gov (United States)

Nouri, A. G.; Nik, M. B.; Givi, P.; Livescu, D.; Pope, S. B.

2017-09-01

The filtered density function (FDF) closure is extended to a "self-contained" format to include the subgrid-scale (SGS) statistics of all of the hydro-thermo-chemical variables in turbulent flows. These are the thermodynamic pressure, the specific internal energy, the velocity vector, and the composition field. In this format, the model is comprehensive and facilitates large-eddy simulation (LES) of flows at both low and high compressibility levels. A transport equation is developed for the joint pressure-energy-velocity-composition filtered mass density function (PEVC-FMDF). In this equation, the effect of convection appears in closed form. The coupling of the hydrodynamics and thermochemistry is modeled via a set of stochastic differential equation for each of the transport variables. This yields a self-contained SGS closure. For demonstration, LES is conducted of a turbulent shear flow with transport of a passive scalar. The consistency of the PEVC-FMDF formulation is established, and its overall predictive capability is appraised via comparison with direct numerical simulation (DNS) data.

Silicon surface passivation using thin HfO2 films by atomic layer deposition

International Nuclear Information System (INIS)

Gope, Jhuma; Vandana; Batra, Neha; Panigrahi, Jagannath; Singh, Rajbir; Maurya, K.K.; Srivastava, Ritu; Singh, P.K.

2015-01-01

Graphical abstract: - Highlights: • HfO 2 films using thermal ALD are studied for silicon surface passivation. • As-deposited thin film (∼8 nm) shows better passivation with surface recombination velocity (SRV) <100 cm/s. • Annealing improves passivation quality with SRV ∼20 cm/s for ∼8 nm film. - Abstract: Hafnium oxide (HfO 2 ) is a potential material for equivalent oxide thickness (EOT) scaling in microelectronics; however, its surface passivation properties particularly on silicon are not well explored. This paper reports investigation on passivation properties of thermally deposited thin HfO 2 films by atomic layer deposition system (ALD) on silicon surface. As-deposited pristine film (∼8 nm) shows better passivation with <100 cm/s surface recombination velocity (SRV) vis-à-vis thicker films. Further improvement in passivation quality is achieved with annealing at 400 °C for 10 min where the SRV reduces to ∼20 cm/s. Conductance measurements show that the interface defect density (D it ) increases with film thickness whereas its value decreases after annealing. XRR data corroborate with the observations made by FTIR and SRV data.

The magnetic properties of $^{\\rm 177}$Hf and $^{\\rm 180}$Hf in the strong coupling deformed model

OpenAIRE

Muto, S.; Stone, N. J.; Bingham, C. R.; Stone, J. R.; Walker, P. M.; Audi, G.; Gaulard, C.; Köster, U.; Nikolov, J.; Nishimura, K.; Ohtsubo, T.; Podolyak, Z.; Risegari, L.; Simpson, G. S.; Veskovic, M.

2014-01-01

This paper reports NMR measurements of the magnetic dipole moments of two high-K isomers, the 37/2$^-$, 51.4 m, 2740 keV state in $^{\\rm 177}$Hf and the 8$^-$, 5.5 h, 1142 keV state in $^{\\rm 180}$Hf by the method of on-line nuclear orientation. Also included are results on the angular distributions of gamma transitions in the decay of the $^{\\rm 177}$Hf isotope. These yield high precision E2/M1 multipole mixing ratios for transitions in bands built on the 23/2$^+$, 1.1 s, isomer at 1315 keV ...

Highly ordered nanotubular film formation on Ti–25Nb–xZr and Ti–25Ta–xHf

Energy Technology Data Exchange (ETDEWEB)

Kim, Jeong-Jae; Byeon, In-Seop [Department of Dental Materials, Research Center of Nano-Interface Activation for Biomaterials, & Research Center for Oral Disease Regulation of the Aged, College of Dentistry, Chosun University, Gwangju (Korea, Republic of); Brantley, William A. [Division of Restorative Sciences and Prosthodontics, College of Dentistry, The Ohio State University, Columbus, OH (United States); Choe, Han-Cheol, E-mail: hcchoe@chosun.ac.kr [Department of Dental Materials, Research Center of Nano-Interface Activation for Biomaterials, & Research Center for Oral Disease Regulation of the Aged, College of Dentistry, Chosun University, Gwangju (Korea, Republic of)

2015-12-01

The purpose of this study was to investigate the highly ordered nanotubular film formation on Ti–25Nb–xZr and Ti–25Ta–xHf, examining the roles of niobium, zirconium, tantalum and hafnium alloying elements. The Ti–25Nb–xZr and Ti–25Ta–xHf ternary alloys contained 0, 7 and 15 wt.% of these alloying elements and were manufactured using a vacuum arc-melting furnace. Cast ingots of the alloys were homogenized in Ar atmosphere at 1050 °C for 2 h, followed by quenching into ice water. Formation of nanotubular films was achieved by an electrochemical method in 1 M H{sub 3}PO{sub 4} + 0.8 wt.% NaF at 30 V and 1 h for the Ti–25Nb–xZr alloys and 2 h for the Ti–25Ta–xHf alloys. Microstructures of the Ti–25Ta–xHf alloys transformed from α″ phase to β phase, changing from a needle-like structure to an equiaxed structure as the Hf content increased. In a similar manner, the needle-like structure of the Ti–25Nb–xZr alloys transformed to an equiaxed structure as the Zr content increased. Highly ordered nanotubes formed on the Ti–25Ta–15Hf and Ti–25Nb–15Zr alloys compared to the other alloys, and the nanotube layer thickness on Ti–25Ta–15Hf and Ti–25Nb–15Zr was greater than for the other alloys. Nanotubes formed on Ti–25Ta–15Hf and Ti–25Nb–15Zr showed two sizes of highly ordered structures. The diameters of the large nanotubes decreased and the diameters of the small nanotubes increased as Zr and Hf contents increased. It was found that the layer thickness, diameter, surface density and growth rate of nanotubes on the Ti–25Ta–xHf and Ti–25Nb–xZr alloys can be controlled by varying the Hf and Zr contents. X-ray diffraction analyses revealed only weak peaks for crystalline anatase or rutile TiO{sub 2} phases from the nanotubes on the Ti–25Nb–xZr and Ti–25Ta–xHf alloys, indicating a largely amorphous condition. - Highlights: • Nanotubular film formation on anodized Ti-25Nb-xZr and Ti-25Ta-xHf (x = 0, 7 and

Hf isotope evidence for a hidden mantle reservoir

DEFF Research Database (Denmark)

Bizzarro, Martin; Simonetti, A.; Stevenson, R.K.

2002-01-01

High-precision Hf isotopic analyses and U-Pb ages of carbonatites and kimberlites from Greenland and eastern North America, including Earth's oldest known carbonatite (3 Ga), indicate derivation from an enriched mantle source. This previously unidentified mantle reservoir-marked by an unradiogenic...... Hf isotopic composition and preserved in the deep mantle for at least 3 b.y.-may account for the mass imbalance in Earth's Hf-Nd budget. The Hf isotopic data presented here support a common mantle source region and genetic link between carbonatite and some oceanic-island basalt volcanoes....

The Co-60 gamma-ray irradiation effects on the Al/HfSiO4/p-Si/Al MOS capacitors

Science.gov (United States)

Lok, R.; Kaya, S.; Karacali, H.; Yilmaz, E.

2017-12-01

In this work, the initial interface trap density (Nit) to examine device compability for microelectronics and then the Co-60 gamma irradiation responses of Al/HfSiO4/p-Si/Al (MOS) capacitors were investigated in various dose ranges up to 70 Gy. Pre-irradiation response of the devices was evaluated from high frequency (HF) and low frequency (LF) capacitance method and the Nit was calculated as 9.91 × 1011 cm-2 which shows that the HfSiO4/p-Si interface quality is convenient for microelectronics applications. The irradiation responses of the devices were carried out from flat-band and mid-gap voltage shifts obtained from stretch of capacitance characteristics prior to and after irradiation. The results show that the flat band voltages very slightly shifted to positive voltage values demonstrating the enhancement of negative charge trapping in device structure. The sensitivity of the Al/HfSiO4/p-Si/Al MOS capacitors was found to be 4.41 mV/Gy for 300 nm-thick HfSiO4 gate dielectrics. This value approximately 6.5 times smaller compared to the same thickness conventional SiO2 based MOS devices. Therefore, HfSiO4 exhibits crucial irradiation tolerance in gamma irradiation environment. Consequently, HfSiO4 dielectrics may have significant usage for microelectronic technology as a radiation hard material where radiation field exists such as in space applications.

Magnetic properties of Hf177 and Hf180 in the strong-coupling deformed model

Science.gov (United States)

Muto, S.; Stone, N. J.; Bingham, C. R.; Stone, J. R.; Walker, P. M.; Audi, G.; Gaulard, C.; Köster, U.; Nikolov, J.; Nishimura, K.; Ohtsubo, T.; Podolyak, Z.; Risegari, L.; Simpson, G. S.; Veskovic, M.; Walters, W. B.

2014-04-01

This paper reports NMR measurements of the magnetic dipole moments of two high-K isomers, the 37/2-, 51.4 m, 2740 keV state in Hf177 and the 8-, 5.5 h, 1142 keV state in Hf180 by the method of on-line nuclear orientation. Also included are results on the angular distributions of γ transitions in the decay of the Hf177 isotope. These yield high precision E2/M1 multipole mixing ratios for transitions in bands built on the 23/2+, 1.1 s, isomer at 1315 keV and on the 9/2+, 0.663 ns, isomer at 321 keV. The new results are discussed in the light of the recently reported finding of systematic dependence of the behavior of the gR parameter upon the quasiproton and quasineutron make up of high-K isomeric states in this region.

Low-temperature fabrication of sputtered high-k HfO2 gate dielectric for flexible a-IGZO thin film transistors

Science.gov (United States)

Yao, Rihui; Zheng, Zeke; Xiong, Mei; Zhang, Xiaochen; Li, Xiaoqing; Ning, Honglong; Fang, Zhiqiang; Xie, Weiguang; Lu, Xubing; Peng, Junbiao

2018-03-01

In this work, low temperature fabrication of a sputtered high-k HfO2 gate dielectric for flexible a-IGZO thin film transistors (TFTs) on polyimide substrates was investigated. The effects of Ar-pressure during the sputtering process and then especially the post-annealing treatments at low temperature (≤200 °C) for HfO2 on reducing the density of defects in the bulk and on the surface were systematically studied. X-ray reflectivity, UV-vis and X-ray photoelectron spectroscopy, and micro-wave photoconductivity decay measurements were carried out and indicated that the high quality of optimized HfO2 film and its high dielectric properties contributed to the low concentration of structural defects and shallow localized defects such as oxygen vacancies. As a result, the well-structured HfO2 gate dielectric exhibited a high density of 9.7 g/cm3, a high dielectric constant of 28.5, a wide optical bandgap of 4.75 eV, and relatively low leakage current. The corresponding flexible a-IGZO TFT on polyimide exhibited an optimal device performance with a saturation mobility of 10.3 cm2 V-1 s-1, an Ion/Ioff ratio of 4.3 × 107, a SS value of 0.28 V dec-1, and a threshold voltage (Vth) of 1.1 V, as well as favorable stability under NBS/PBS gate bias and bending stress.

Microscopically based energy density functionals for nuclei using the density matrix expansion. II. Full optimization and validation

Science.gov (United States)

Navarro Pérez, R.; Schunck, N.; Dyhdalo, A.; Furnstahl, R. J.; Bogner, S. K.

2018-05-01

Background: Energy density functional methods provide a generic framework to compute properties of atomic nuclei starting from models of nuclear potentials and the rules of quantum mechanics. Until now, the overwhelming majority of functionals have been constructed either from empirical nuclear potentials such as the Skyrme or Gogny forces, or from systematic gradient-like expansions in the spirit of the density functional theory for atoms. Purpose: We seek to obtain a usable form of the nuclear energy density functional that is rooted in the modern theory of nuclear forces. We thus consider a functional obtained from the density matrix expansion of local nuclear potentials from chiral effective field theory. We propose a parametrization of this functional carefully calibrated and validated on selected ground-state properties that is suitable for large-scale calculations of nuclear properties. Methods: Our energy functional comprises two main components. The first component is a non-local functional of the density and corresponds to the direct part (Hartree term) of the expectation value of local chiral potentials on a Slater determinant. Contributions to the mean field and the energy of this term are computed by expanding the spatial, finite-range components of the chiral potential onto Gaussian functions. The second component is a local functional of the density and is obtained by applying the density matrix expansion to the exchange part (Fock term) of the expectation value of the local chiral potential. We apply the UNEDF2 optimization protocol to determine the coupling constants of this energy functional. Results: We obtain a set of microscopically constrained functionals for local chiral potentials from leading order up to next-to-next-to-leading order with and without three-body forces and contributions from Δ excitations. These functionals are validated on the calculation of nuclear and neutron matter, nuclear mass tables, single-particle shell structure

Effect of the annealing temperature of thin Hf0.3Zr0.7O2 films on their energy storage behavior

International Nuclear Information System (INIS)

Park, Min Hyuk; Kim, Han Joon; Kim, Yu Jin; Moon, Taehwan; Kim, Keum Do; Hwang, Cheol Seong

2014-01-01

With increasing annealing temperature (T anneal ), the magnitude of the electric fields for the antiferroelectric-to-ferro-electric (E AF ) and ferroelectric-to-antiferroelectric (E FA ) transition of a 9.2 nm thick Hf 0.3 Zr 0.7 O 2 film decreased. The energy storage densities of the Hf 0.3 Zr 0.7 O 2 films crystallized at 400 C, 500 C, and 600 C were as large as 42.2 J/cm 3 , 40.4 J/cm 3 , and 28.3 J/cm 3 , respectively, at the electric field of 4.35 MV/cm. The maximum dielectric constant of the Hf 0.3 Zr 0.7 O 2 film crystallized at 600 C was the largest (∝46) as it had the smallest E AF and E FA , whereas the leakage current density of the film crystallized at 400 C was the smallest. The 400 C of T anneal was the optimum condition for energy storage application. (copyright 2014 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim) (orig.)

Oxidation behavior of Hf-modified platinum aluminide coatings during thermal cycling

Directory of Open Access Journals (Sweden)

Liya Ye

2018-02-01

Full Text Available Platinum aluminide coatings with different Hf contents were fabricated by using HfCl4. The oxidation kinetics and the rumpling behavior of oxide scale were investigated. After thermal cycling, the coating with 0.46 wt% Hf showed least weight gain. With the increase of Hf content, rumpling extent of the scale decreased. Meanwhile, HfO2 preferentially formed in the scale resulting in the increase of scale thickness. The oxidation of excessive Hf even caused the spallation of the scale. The results in the present study indicate that although Hf plays an important role in decreasing rumpling extent of TGO, the oxidation of Hf decreases the adhesion of the scale. Keywords: Pt-Al coating, Hf, Oxidation, Rumpling

Effects of HfB2 and HfN Additions on the Microstructures and Mechanical Properties of TiB2-Based Ceramic Tool Materials

Science.gov (United States)

An, Jing; Song, Jinpeng; Liang, Guoxing; Gao, Jiaojiao; Xie, Juncai; Cao, Lei; Wang, Shiying; Lv, Ming

2017-01-01

The effects of HfB2 and HfN additions on the microstructures and mechanical properties of TiB2-based ceramic tool materials were investigated. The results showed that the HfB2 additive not only can inhibit the TiB2 grain growth but can also change the morphology of some TiB2 grains from bigger polygons to smaller polygons or longer ovals that are advantageous for forming a relatively fine microstructure, and that the HfN additive had a tendency toward agglomeration. The improvement of flexural strength and Vickers hardness of the TiB2-HfB2 ceramics was due to the relatively fine microstructure; the decrease of fracture toughness was ascribed to the formation of a weaker grain boundary strength due to the brittle rim phase and the poor wettability between HfB2 and Ni. The decrease of the flexural strength and Vickers hardness of the TiB2-HfN ceramics was due to the increase of defects such as TiB2 coarse grains and HfN agglomeration; the enhancement of fracture toughness was mainly attributed to the decrease of the pore number and the increase of the rim phase and TiB2 coarse grains. The toughening mechanisms of TiB2-HfB2 ceramics mainly included crack bridging and transgranular fracture, while the toughening mechanisms of TiB2-HfN ceramics mainly included crack deflection, crack bridging, transgranular fracture, and the core-rim structure. PMID:28772821

Effects of HfB2 and HfN Additions on the Microstructures and Mechanical Properties of TiB2-Based Ceramic Tool Materials

Directory of Open Access Journals (Sweden)

Jing An

2017-04-01

Full Text Available The effects of HfB2 and HfN additions on the microstructures and mechanical properties of TiB2-based ceramic tool materials were investigated. The results showed that the HfB2 additive not only can inhibit the TiB2 grain growth but can also change the morphology of some TiB2 grains from bigger polygons to smaller polygons or longer ovals that are advantageous for forming a relatively fine microstructure, and that the HfN additive had a tendency toward agglomeration. The improvement of flexural strength and Vickers hardness of the TiB2-HfB2 ceramics was due to the relatively fine microstructure; the decrease of fracture toughness was ascribed to the formation of a weaker grain boundary strength due to the brittle rim phase and the poor wettability between HfB2 and Ni. The decrease of the flexural strength and Vickers hardness of the TiB2-HfN ceramics was due to the increase of defects such as TiB2 coarse grains and HfN agglomeration; the enhancement of fracture toughness was mainly attributed to the decrease of the pore number and the increase of the rim phase and TiB2 coarse grains. The toughening mechanisms of TiB2-HfB2 ceramics mainly included crack bridging and transgranular fracture, while the toughening mechanisms of TiB2-HfN ceramics mainly included crack deflection, crack bridging, transgranular fracture, and the core-rim structure.

High-throughput identification of higher-κ dielectrics from an amorphous N2-doped HfO2–TiO2 library

International Nuclear Information System (INIS)

Chang, K.-S.; Lu, W.-C.; Wu, C.-Y.; Feng, H.-C.

2014-01-01

Highlights: • Amorphous N 2 -doped HfO 2 –TiO 2 libraries were fabricated using sputtering. • Structure and quality of the dielectric and interfacial layers were investigated. • κ (54), J L < 10 −6 A/cm 2 , and equivalent oxide thickness (1 nm) were identified. - Abstract: High-throughput sputtering was used to fabricate high-quality, amorphous, thin HfO 2 –TiO 2 and N 2 -doped HfO 2 –TiO 2 (HfON–TiON) gate dielectric libraries. Electron probe energy dispersive spectroscopy was used to investigate the structures, compositions, and qualities of the dielectric and interfacial layers of these libraries to determine their electrical properties. A κ value of approximately 54, a leakage current density <10 −6 A/cm 2 , and an equivalent oxide thickness of approximately 1 nm were identified in an HfON–TiON library within a composition range of 68–80 at.% Ti. This library exhibits promise for application in highly advanced metal–oxide–semiconductor (higher-κ) gate stacks

HF Radio Angle-of-Arrival Measurements and Ionosonde Positioning

Directory of Open Access Journals (Sweden)

Lung-Chih Tsai

2014-01-01

Full Text Available Since 2010 a 2nd generation NOAA MF/HF radar, also referred to as the VIPIR ionosonde, has been operated at Hualien, Taiwan (23.8973°N, 121.5503°E. The Hualien VIPIR ionosonde is a modern ionospheric radar, fully digitizing complex signal records and using multiple parallel receiver channels for simultaneous signal measurements from multiple spaced receiving antennas. This paper considers radio direction finding based on interferometric phase measurements from a horizontal antenna array in the Hualien VIPIR ionosonde system. We applied the Hermite normal form method to solve the phase-measurement aliasing and least squares problems and improve the radio angle-of-arrival (AOA measurements. Backward ray-tracing simulation has been proposed to determine radio transmitter position. This paper presents a numerical, step by step ray-tracing method based on the IGRF superimposed onto a phenomenological ionospheric electron density model, the TaiWan Ionospheric Model (TWIM. The proposed methodology is successfully applied to locate two experimental HF radio transmitters at Longquan and Chungli with distance errors within 5 km and less than 5% of the great circle distances.

Graphene on metals: A van der Waals density functional study

DEFF Research Database (Denmark)

Vanin, Marco; Mortensen, Jens Jørgen; Kelkkanen, Kari André

2010-01-01

We use density functional theory (DFT) with a recently developed van der Waals density functional (vdW-DF) to study the adsorption of graphene on Co, Ni, Pd, Ag, Au, Cu, Pt, and Al(111) surfaces. In contrast to the local-density approximation (LDA) which predicts relatively strong binding for Ni...

Short-term overeating results in incomplete energy intake compensation regardless of energy density or macronutrient composition.

Science.gov (United States)

Apolzan, John W; Bray, George A; Hamilton, Marc T; Zderic, Theodore W; Han, Hongmei; Champagne, Catherine M; Shepard, Desti; Martin, Corby K

2014-01-01

To evaluate the effects of overeating (140% of energy requirements) a high-fat low-energy density diet (HF/LED, 1.05 kcal/g), high-fat high-energy density diet (HF/HED, 1.60 kcal/g), and high-carbohydrate (HC) LED (1.05 kcal/g) for 2-days on subsequent 4-day energy intake (EI), activity levels, appetite, and mood. Using a randomized cross-over design, energy expenditure and EI were standardized during overeating. In 20 adults with a mean ± SD BMI of 30.7 ± 4.6 kg/m(2) , EI was not suppressed until the second day after overeating and accounted for ∼30% of the excess EI. Reductions in EI did not differ among the three diets or across days. Overeating had no effect on subsequent energy expenditure but steps/day decreased after the HC/LED and HF/HED. Sleep time was increased after the HF/HED compared to both LEDs. After overeating a HF/HED vs. HF/LED, carbohydrate cravings, hunger, prospective food consumption, and sadness increased and satisfaction, relaxation, and tranquility decreased. Diet type, time, or their interaction had no impact on compensation over 4 days. No adaptive thermogenesis was observed. The HF/HED vs. HF/LED had detrimental effects on food cravings, appetite, and mood. These results suggest short-term overeating is associated with incomplete compensation. Copyright © 2013 The Obesity Society.

Bayesian error estimation in density-functional theory

DEFF Research Database (Denmark)

Mortensen, Jens Jørgen; Kaasbjerg, Kristen; Frederiksen, Søren Lund

2005-01-01

We present a practical scheme for performing error estimates for density-functional theory calculations. The approach, which is based on ideas from Bayesian statistics, involves creating an ensemble of exchange-correlation functionals by comparing with an experimental database of binding energies...

Molecular structures and vibrational frequencies of xanthine and its methyl derivatives (caffeine and theobromine) by ab initio Hartree-Fock and density functional theory calculations

Science.gov (United States)

Ucun, Fatih; Sağlam, Adnan; Güçlü, Vesile

2007-06-01

The molecular structures, vibrational frequencies and corresponding vibrational assignments of xanthine and its methyl derivatives (caffeine and theobromine) have been calculated using ab initio Hartree-Fock (HF) and density functional theory (B3LYP) methods with 6-31G(d, p) basis set level. The calculations were utilized to the CS symmetries of the molecules. The obtained vibrational frequencies and optimised geometric parameters (bond lengths and bond angles) were seen to be well agreement with the experimental data. The used scale factors which have been obtained the ratio of the frequency values of the strongest peaks in the calculated and experimental spectra seem to cause the gained vibrations well corresponding to the experimental ones. Theoretical infrared intensities and Raman activities are also reported.

The magnetic hyperfine field in the 181Ta site in the Co2HfAl and Co2HfGa Heusler alloys

International Nuclear Information System (INIS)

Silva, R. da.

1979-01-01

The hyperfine magnetic fields at 181 Ta nuclei in Heusler alloys Co 2 HfZ (Z=Al, Ga) have been measured using the time differential perturbed gamma-gamma angular correlation (TDPAC) method. The hyperfine fields obtained from these measurements at the liquid nitrogen temperature are -189 and +- 150 kOersted for Co 2 HfAl and Co 2 HfGa, respectively. The concept that the hyperfine field at the Y site is similar to the solute fields in Fe, Co, Ni and Gd matrices is corroborated. We have verified that ratios H sub(hf) sub(Ta)/T sub(c) and H sub(hf) sub(Ta)μ sub(Co) in Co 2 HfZ compounds (Z=Al, Ga, Sn) do not depend on the nature of Z element. However a dependence in the value of observed field with the s-p element in Z site was noticed. We feel that the samples are not completely ordered cubic as observed by the quadrupole interaction measurements. The results are interpreted in terms of the Campbell-Blandin formalism, and it is shown that the spin polarization of conduction electrons at Hf and Ta have opposite signs. (Author) [pt

Um estudo teórico de propriedades moleculares em complexos de hidrogênio trimoleculares C2H4···2HF, C2H2···2HF e C3h6···2HF A theoretical study of molecular properties of C2H4···2HF, C2H2···2HF AND C3H6···2HF trimolecular hydrogen-bonded complexes

Directory of Open Access Journals (Sweden)

Boaz G. Oliveira

2008-01-01

Full Text Available We present a theoretical study of molecular properties in C2H4···2HF, C2H2···2HF and C3H6···2HF trimolecular hydrogen-bonded complexes. From B3LYP/6-311++G(d,p calculations, the most important structural deformations are related to the C=C (C2H4, C≡C (C2H2, C-C (C3H6 and HF bond lengths. According to the Bader's atoms in molecules and CHELPG calculations, it was identified a tertiary interaction between the fluorine atom of the second hydrofluoric acid molecule and hydrogen atoms of the ethylene and acetylene within the C2H4···2HF and C2H2···2HF complexes, respectively. Additionally, the evaluation of the infrared spectrum characterized the new vibrational modes and bathochromic effect of the HF molecules.

Surface characteristics of hydroxyapatite-coated layer prepared on nanotubular Ti–35Ta–xHf alloys by EB-PVD

Energy Technology Data Exchange (ETDEWEB)

Jeong, Yong-Hoon [Department of Dental Materials and Research Center of Nano-Interface Activation for Biomaterials, School of Dentistry, Chosun University, Gwangju (Korea, Republic of); Biomechanics and Tissue Engineering Laboratory, Division of Orthodontics, College of Dentistry, The Ohio State University, Columbus, OH (United States); Moon, Byung-Hak [Department of Dental Materials and Research Center of Nano-Interface Activation for Biomaterials, School of Dentistry, Chosun University, Gwangju (Korea, Republic of); Choe, Han-Cheol, E-mail: hcchoe@chosun.ac.kr [Department of Dental Materials and Research Center of Nano-Interface Activation for Biomaterials, School of Dentistry, Chosun University, Gwangju (Korea, Republic of); Brantley, William A. [Division of Restorative, Prosthetic and Primary Care Dentistry, College of Dentistry, The Ohio State University, Columbus, OH (United States)

2013-12-31

In this study, we investigated the surface characteristics of hydroxyapatite (HA)-coated layers prepared by electron-beam physical vapor deposition (EB-PVD) on nanotubular Ti–35Ta–xHf alloys (x = 3, 7, and 15 wt.%). Ti–35Ta–xHf alloys were first prepared by arc melting. Formation of a nanotube structure on these alloys was achieved by an electrochemical method in 1 M H{sub 3}PO{sub 4} + 0.8 wt.% NaF electrolytes. The HA coatings were then deposited on the nanotubular surface by an EB-PVD method. The surface characteristics were analyzed by field-emission scanning electron microscopy, energy-dispersive X-ray spectroscopy, and X-ray diffraction (XRD). The electrochemical behavior was examined using a potentiodynamic polarization test in 0.9% NaCl solution. The Ti–35Ta–xHf alloys had an equiaxed grain structure with α″ + β phases, and the α″ phase disappeared with increases in Hf content. The Ti–35Ta–15Hf alloy showed higher β-phase peak intensity in the XRD patterns than that for the lower Hf-content alloys. A highly ordered nanotubular oxide layer was formed on the Ti–35Ta–15Hf alloy, and the tube length depended on Hf content. The HA coating surface formed at traces of the nanotubular titanium oxide layer and completely covered the tips of the nanotubes with a cluster shape. From the potentiodynamic polarization tests, the incorporation of Hf element and formation of the nanotubular structure were the main factors for achieving lower current density. In particular, the surface of the HA coating on the nanotubular structure exhibited higher corrosion resistance than that of the nanotubular titanium oxide structure without an HA coating. - Highlights: • Hydroxyapatite (HA) was coated on nanotubular Ti–35Ta–xHf alloys, using EB-PVD. • Increasing the Hf content reduced the relative proportion of α″ martensite to β-Ti in the microstructures. • The detailed nanotubular structure formed by anodization depended on alloy composition

Surface characteristics of hydroxyapatite-coated layer prepared on nanotubular Ti–35Ta–xHf alloys by EB-PVD

International Nuclear Information System (INIS)

Jeong, Yong-Hoon; Moon, Byung-Hak; Choe, Han-Cheol; Brantley, William A.

2013-01-01

In this study, we investigated the surface characteristics of hydroxyapatite (HA)-coated layers prepared by electron-beam physical vapor deposition (EB-PVD) on nanotubular Ti–35Ta–xHf alloys (x = 3, 7, and 15 wt.%). Ti–35Ta–xHf alloys were first prepared by arc melting. Formation of a nanotube structure on these alloys was achieved by an electrochemical method in 1 M H 3 PO 4 + 0.8 wt.% NaF electrolytes. The HA coatings were then deposited on the nanotubular surface by an EB-PVD method. The surface characteristics were analyzed by field-emission scanning electron microscopy, energy-dispersive X-ray spectroscopy, and X-ray diffraction (XRD). The electrochemical behavior was examined using a potentiodynamic polarization test in 0.9% NaCl solution. The Ti–35Ta–xHf alloys had an equiaxed grain structure with α″ + β phases, and the α″ phase disappeared with increases in Hf content. The Ti–35Ta–15Hf alloy showed higher β-phase peak intensity in the XRD patterns than that for the lower Hf-content alloys. A highly ordered nanotubular oxide layer was formed on the Ti–35Ta–15Hf alloy, and the tube length depended on Hf content. The HA coating surface formed at traces of the nanotubular titanium oxide layer and completely covered the tips of the nanotubes with a cluster shape. From the potentiodynamic polarization tests, the incorporation of Hf element and formation of the nanotubular structure were the main factors for achieving lower current density. In particular, the surface of the HA coating on the nanotubular structure exhibited higher corrosion resistance than that of the nanotubular titanium oxide structure without an HA coating. - Highlights: • Hydroxyapatite (HA) was coated on nanotubular Ti–35Ta–xHf alloys, using EB-PVD. • Increasing the Hf content reduced the relative proportion of α″ martensite to β-Ti in the microstructures. • The detailed nanotubular structure formed by anodization depended on alloy composition. • The

Nuclear energy density functional from chiral pion-nucleon dynamics revisited

Science.gov (United States)

Kaiser, N.; Weise, W.

2010-05-01

We use a recently improved density-matrix expansion to calculate the nuclear energy density functional in the framework of in-medium chiral perturbation theory. Our calculation treats systematically the effects from 1 π-exchange, iterated 1 π-exchange, and irreducible 2 π-exchange with intermediate Δ-isobar excitations, including Pauli-blocking corrections up to three-loop order. We find that the effective nucleon mass M(ρ) entering the energy density functional is identical to the one of Fermi-liquid theory when employing the improved density-matrix expansion. The strength F(ρ) of the ( surface-term as provided by the pion-exchange dynamics is in good agreement with that of phenomenological Skyrme forces in the density region ρ/2short-range spin-orbit interaction. The strength function F(ρ) multiplying the square of the spin-orbit density comes out much larger than in phenomenological Skyrme forces and it has a pronounced density dependence.

Fabrication and electrical properties of metal-oxide semiconductor capacitors based on polycrystalline p-Cu{sub x}O and HfO{sub 2}/SiO{sub 2} high-{kappa} stack gate dielectrics

Energy Technology Data Exchange (ETDEWEB)

Zou Xiao [Department of Electronic Science and Technology, School of Physical Science and Technology, Wuhan University, Wuhan, 430074 (China); Department of Electromachine Engineering, Jianghan University, Wuhan, 430056 (China); Fang Guojia, E-mail: gjfang@whu.edu.c [Department of Electronic Science and Technology, School of Physical Science and Technology, Wuhan University, Wuhan, 430074 (China); Yuan Longyan; Liu Nishuang; Long Hao; Zhao Xingzhong [Department of Electronic Science and Technology, School of Physical Science and Technology, Wuhan University, Wuhan, 430074 (China)

2010-05-31

Polycrystalline p-type Cu{sub x}O films were deposited after the growth of HfO{sub 2} dielectric on Si substrate by pulsed laser deposition, and Cu{sub x}O metal-oxide-semiconductor (MOS) capacitors with HfO{sub 2}/SiO{sub 2} stack gate dielectric were primarily fabricated and investigated. X-ray diffraction and X-ray photoelectron spectroscopy were applied to analyze crystalline structure and Cu{sup +}/Cu{sup 2+} ratios of Cu{sub x}O films respectively. SiO{sub 2} interlayer formed between the high-{kappa} dielectric and substrate was estimated by the transmission electron microscope. Results of electrical characteristic measurement indicate that the permittivity of HfO{sub 2} is about 22, and the gate leakage current density of MOS capacitor with 11.3 nm HfO{sub 2}/SiO{sub 2} stack dielectrics is {approx} 10{sup -4} A/cm{sup 2}. Results also show that the annealing in N{sub 2} can improve the quality of Cu{sub x}O/HfO{sub 2} interface and thus reduce the gate leakage density.

The heat current density correlation function: sum rules and thermal conductivity

International Nuclear Information System (INIS)

Singh, Shaminder; Tankeshwar, K; Pathak, K N; Ranganathan, S

2006-01-01

Expressions for the second and fourth sum rules of the heat current density correlation function have been derived in an appropriate ensemble. The thermal conductivity of Lennard-Jones fluids has been calculated using these sum rules for the heat current density correlation function and the Gaussian form of the memory function. It is found that the results obtained for the thermal conductivity are in good agreement with the molecular dynamics simulation results over a wide range of densities and temperatures. Earlier results obtained using the energy current density correlation function are also discussed

The heat current density correlation function: sum rules and thermal conductivity

Energy Technology Data Exchange (ETDEWEB)

Singh, Shaminder [Department of Physics, Panjab University, Chandigarh-160 014 (India); Tankeshwar, K [Department of Physics, Panjab University, Chandigarh-160 014 (India); Pathak, K N [Department of Physics, Panjab University, Chandigarh-160 014 (India); Ranganathan, S [Department of Physics, Royal Military College, Kingston, ON, K7K 7B4 (Canada)

2006-02-01

Expressions for the second and fourth sum rules of the heat current density correlation function have been derived in an appropriate ensemble. The thermal conductivity of Lennard-Jones fluids has been calculated using these sum rules for the heat current density correlation function and the Gaussian form of the memory function. It is found that the results obtained for the thermal conductivity are in good agreement with the molecular dynamics simulation results over a wide range of densities and temperatures. Earlier results obtained using the energy current density correlation function are also discussed.

Isothermal gas chromatography of short-lived Hf isotopes and element 104 in chlorinating, oxygen containing carrier gas

Energy Technology Data Exchange (ETDEWEB)

Jost, D.T.; Dressler, R.; Eichler, B.; Piguet, D.; Tuerler, A.; Gaeggeler, H.W.; Gaertner, M. [Paul Scherrer Inst. (PSI), Villigen (Switzerland); Grantz, M.; Huebener, S. [FZR (Germany); Buklanov, G.; Lebedev, V.; Timkhin, S.; Vedeneev, M.V.; Yakushev, A.; Zvara, I. [Joint Inst. for Nuclear Research, Dubna (Russian Federation)

1997-09-01

Based on thermodynamic state functions retention times of Hf and element 104 were calculated in the case of the simple adsorption of the tetrachlorides and the case of a complex adsorption involving a substitution process with oxygen in the chlorinating gas. Preliminary results for {sup 261}104 and Hf are shown. (author) 1 fig., 1 tab., 3 refs.

A classical density functional theory of ionic liquids.

Science.gov (United States)

Forsman, Jan; Woodward, Clifford E; Trulsson, Martin

2011-04-28

We present a simple, classical density functional approach to the study of simple models of room temperature ionic liquids. Dispersion attractions as well as ion correlation effects and excluded volume packing are taken into account. The oligomeric structure, common to many ionic liquid molecules, is handled by a polymer density functional treatment. The theory is evaluated by comparisons with simulations, with an emphasis on the differential capacitance, an experimentally measurable quantity of significant practical interest.

Mechanisms and selectivity for etching of HfO2 and Si in BCl3 plasmas

International Nuclear Information System (INIS)

Wang Chunyu; Donnelly, Vincent M.

2008-01-01

The authors have investigated plasma etching of HfO 2 , a high dielectric constant material, and poly-Si in BCl 3 plasmas. Etching rates were measured as a function of substrate temperature (T s ) at several source powers. Activation energies range from 0.2 to 1.0 kcal/mol for HfO 2 and from 0.8 to 1.8 kcal/mol for Si, with little or no dependence on source power (20-200 W). These low activation energies suggest that product removal is limited by chemical sputtering of the chemisorbed Hf or Si-containing layer, with a higher T s only modestly increasing the chemical sputtering rate. The slightly lower activation energy for HfO 2 results in a small improvement in selectivity over Si at low temperature. The surface layers formed on HfO 2 and Si after etching in BCl 3 plasmas were also investigated by vacuum-transfer x-ray photoelectron spectroscopy. A thin boron-containing layer was observed on partially etched HfO 2 and on poly-Si after etching through HfO 2 films. For HfO 2 , a single B(1s) feature at 194 eV was ascribed to a heavily oxidized species with bonding similar to B 2 O 3 . B(1s) features were observed for poly-Si surfaces at 187.6 eV (B bound to Si), 189.8 eV, and 193 eV (both ascribed to BO x Cl y ). In the presence of a deliberately added 0.5% air, the B-containing layer on HfO 2 is largely unaffected, while that on Si converts to a thick layer with a single B(1s) peak at 194 eV and an approximate stoichiometry of B 3 O 4 Cl

Mn-coatings on the micro-pore formed Ti-29Nb-xHf alloys by RF-magnetron sputtering for dental applications

Science.gov (United States)

Park, Seon-Yeong; Choe, Han-Cheol

2018-02-01

In this study, Mn-coatings on the micro-pore formed Ti-29Nb-xHf alloys by RF-magnetrons sputtering for dental applications were studied using different experimental techniques. Mn coating films were formed on Ti-29Nb-xHf alloys by a radio frequency magnetron sputtering technique for 0, 1, 3, and 5 min at 45 W. The microstructure, composition, and phase structure of the coated alloys were examined by optical microscopy, field emission scanning electron microscopy, X-ray diffraction, and energy-dispersive X-ray spectroscopy. The microstructure of Ti-29Nb alloy showed α" phase in the needle-like structure and Ti-29Nb-15Hf alloy showed β phase in the equiaxed structure. As the sputtering time increased, the circular particles of Mn coatings on the Ti-29Nb alloy increased at inside and outside surfaces. As the sputtering time increased, [Mn + Ca/P] ratio of the plasma electrolytic oxidized films in Ti- 29Nb-xHf alloys increased. The corrosion potential (Ecorr) of Mn coatings on the Ti-29Nb alloy showed higher than that of Mn coatings on the Ti-29Nb-15Hf alloy. The passive current density (Ipass) of the Mn coating on the Ti-29Nb alloy and Mn coatings on the Ti-29Nb-15Hf alloy was less noble than the non-Mn coated Ti-29Nb and Ti-29Nb-15Hf alloys surface.

Collision-Induced Dissociation Study of Strong Hydrogen-Bonded Cluster Ions Y-(HF) n (Y=F, O2) Using Atmospheric Pressure Corona Discharge Ionization Mass Spectrometry Combined with a HF Generator.

Science.gov (United States)

Sakamoto, Kenya; Sekimoto, Kanako; Takayama, Mitsuo

2017-01-01

Hydrogen fluoride (HF) was produced by a homemade HF generator in order to investigate the properties of strong hydrogen-bonded clusters such as (HF) n . The HF molecules were ionized in the form of complex ions associated with the negative core ions Y - produced by atmospheric pressure corona discharge ionization (APCDI). The use of APCDI in combination with the homemade HF generator led to the formation of negative-ion HF clusters Y - (HF) n (Y=F, O 2 ), where larger clusters with n ≥4 were not detected. The mechanisms for the formation of the HF, F - (HF) n , and O 2 - (HF) n species were discussed from the standpoints of the HF generator and APCDI MS. By performing energy-resolved collision-induced dissociation (CID) experiments on the cluster ions F - (HF) n ( n =1-3), the energies for the loss of HF from F - (HF) 3 , F - (HF) 2 , and F - (HF) were evaluated to be 1 eV or lower, 1 eV or higher, and 2 eV, respectively, on the basis of their center-of-mass energy ( E CM ). These E CM values were consistent with the values of 0.995, 1.308, and 2.048 eV, respectively, obtained by ab initio calculations. The stability of [O 2 (HF) n ] - ( n =1-4) was discussed on the basis of the bond lengths of O 2 H-F - (HF) n and O 2 - H-F(HF) n obtained by ab initio calculations. The calculations indicated that [O 2 (HF) 4 ] - separated into O 2 H and F - (HF) 3 .

Self-contained filtered density function

International Nuclear Information System (INIS)

Nouri, Arash G.; Pope, Stephen B.

2017-01-01

The filtered density function (FDF) closure is extended to a “self-contained” format to include the subgrid-scale (SGS) statistics of all of the hydro-thermo-chemical variables in turbulent flows. These are the thermodynamic pressure, the specific internal energy, the velocity vector, and the composition field. In this format, the model is comprehensive and facilitates large-eddy simulation (LES) of flows at both low and high compressibility levels. A transport equation is developed for the joint pressure-energy-velocity-composition filtered mass density function (PEVC-FMDF). In this equation, the effect of convection appears in closed form. The coupling of the hydrodynamics and thermochemistry is modeled via a set of stochastic differential equation for each of the transport variables. This yields a self-contained SGS closure. We demonstrated how LES is conducted of a turbulent shear flow with transport of a passive scalar. Finally, the consistency of the PEVC-FMDF formulation is established, and its overall predictive capability is appraised via comparison with direct numerical simulation (DNS) data.

Investigation of new type Cu-Hf-Al bulk glassy alloys

International Nuclear Information System (INIS)

Nagy, E; Ronto, V; Solyom, J; Roosz, A

2009-01-01

In the last years new type Cu-Hf-Al ternary alloys were developed with high glass forming ability and ductility. The addition of Al to Cu-Hf alloys results in improvements in glass formation, thermal stability and mechanical properties of these alloys. We have investigated new Cu-based bulk amorphous alloys in Cu-Hf-Al ternary system. The alloys with Cu 49 Hf 42 Al 9 , Cu 46 Hf 45 Al 9 , Cu 50 Hf 42.5 Al 7.5 and Cu 50 Hf 45 Al 5 compositions were prepared by arc melting. The samples were made by centrifugal casting and were investigated by X-ray diffraction method. Thermodynamic properties were examined by differential scanning calorimetry and the structure of the crystallising phases by scanning electron microscopy. The determination of liquidus temperatures of alloys were measured by differential thermal analysis.

Multiconfiguration Pair-Density Functional Theory Is Free From Delocalization Error.

Science.gov (United States)

Bao, Junwei Lucas; Wang, Ying; He, Xiao; Gagliardi, Laura; Truhlar, Donald G

2017-11-16

Delocalization error has been singled out by Yang and co-workers as the dominant error in Kohn-Sham density functional theory (KS-DFT) with conventional approximate functionals. In this Letter, by computing the vertical first ionization energy for well separated He clusters, we show that multiconfiguration pair-density functional theory (MC-PDFT) is free from delocalization error. To put MC-PDFT in perspective, we also compare it with some Kohn-Sham density functionals, including both traditional and modern functionals. Whereas large delocalization errors are almost universal in KS-DFT (the only exception being the very recent corrected functionals of Yang and co-workers), delocalization error is removed by MC-PDFT, which bodes well for its future as a step forward from KS-DFT.

A cumulant functional for static and dynamic correlation

International Nuclear Information System (INIS)

Hollett, Joshua W.; Hosseini, Hessam; Menzies, Cameron

2016-01-01

A functional for the cumulant energy is introduced. The functional is composed of a pair-correction and static and dynamic correlation energy components. The pair-correction and static correlation energies are functionals of the natural orbitals and the occupancy transferred between near-degenerate orbital pairs, rather than the orbital occupancies themselves. The dynamic correlation energy is a functional of the statically correlated on-top two-electron density. The on-top density functional used in this study is the well-known Colle-Salvetti functional. Using the cc-pVTZ basis set, the functional effectively models the bond dissociation of H 2 , LiH, and N 2 with equilibrium bond lengths and dissociation energies comparable to those provided by multireference second-order perturbation theory. The performance of the cumulant functional is less impressive for HF and F 2 , mainly due to an underestimation of the dynamic correlation energy by the Colle-Salvetti functional.

Enhanced resistive switching and multilevel behavior in bilayered HfAlO/HfAlO{sub x} structures for non-volatile memory applications

Energy Technology Data Exchange (ETDEWEB)

Faita, F. L., E-mail: fabriciofaita@gmail.com [Centre of Physics, University of Minho, Campus de Gualtar, 4710-057 Braga (Portugal); Departamento de Física, Universidade Federal de Santa Catarina, Campus Trindade, 88040-900 Florianópolis, SC (Brazil); Silva, J. P. B., E-mail: josesilva@fisica.uminho.pt [Centre of Physics, University of Minho, Campus de Gualtar, 4710-057 Braga (Portugal); IFIMUP and IN-Institute of Nanoscience and Nanotechnology, Departamento de Física e Astronomia, Faculdade de Ciências da Universidade do Porto, 4169-007 Porto (Portugal); Pereira, M.; Gomes, M. J. M. [Centre of Physics, University of Minho, Campus de Gualtar, 4710-057 Braga (Portugal)

2015-12-14

In this work, hafnium aluminum oxide (HfAlO) thin films were deposited by ion beam sputtering deposition technique on Si substrate. The presence of oxygen vacancies in the HfAlO{sub x} layer deposited in oxygen deficient environment is evidenced from the photoluminescence spectra. Furthermore, HfAlO(oxygen rich)/HfAlO{sub x}(oxygen poor) bilayer structures exhibit multilevel resistive switching (RS), and the switching ratio becomes more prominent with increasing the HfAlO layer thickness. The bilayer structure with HfAlO/HfAlO{sub x} thickness of 30/40 nm displays the enhanced multilevel resistive switching characteristics, where the high resistance state/intermediate resistance state (IRS) and IRS/low resistance state resistance ratios are ≈10{sup 2} and ≈5 × 10{sup 5}, respectively. The switching mechanisms in the bilayer structures were investigated by the temperature dependence of the three resistance states. This study revealed that the multilevel RS is attributed to the coupling of ionic conduction and the metallic conduction, being the first associated to the formation and rupture of conductive filaments related to oxygen vacancies and the second with the formation of a metallic filament. Moreover, the bilayer structures exhibit good endurance and stability in time.

Benchmark density functional theory calculations for nanoscale conductance

DEFF Research Database (Denmark)

Strange, Mikkel; Bækgaard, Iben Sig Buur; Thygesen, Kristian Sommer

2008-01-01

We present a set of benchmark calculations for the Kohn-Sham elastic transmission function of five representative single-molecule junctions. The transmission functions are calculated using two different density functional theory methods, namely an ultrasoft pseudopotential plane-wave code...

SURFACE SYMMETRY ENERGY OF NUCLEAR ENERGY DENSITY FUNCTIONALS

Energy Technology Data Exchange (ETDEWEB)

Nikolov, N; Schunck, N; Nazarewicz, W; Bender, M; Pei, J

2010-12-20

We study the bulk deformation properties of the Skyrme nuclear energy density functionals. Following simple arguments based on the leptodermous expansion and liquid drop model, we apply the nuclear density functional theory to assess the role of the surface symmetry energy in nuclei. To this end, we validate the commonly used functional parametrizations against the data on excitation energies of superdeformed band-heads in Hg and Pb isotopes, and fission isomers in actinide nuclei. After subtracting shell effects, the results of our self-consistent calculations are consistent with macroscopic arguments and indicate that experimental data on strongly deformed configurations in neutron-rich nuclei are essential for optimizing future nuclear energy density functionals. The resulting survey provides a useful benchmark for further theoretical improvements. Unlike in nuclei close to the stability valley, whose macroscopic deformability hangs on the balance of surface and Coulomb terms, the deformability of neutron-rich nuclei strongly depends on the surface-symmetry energy; hence, its proper determination is crucial for the stability of deformed phases of the neutron-rich matter and description of fission rates for r-process nucleosynthesis.

Thermodynamics of HfCl/sub 4/-KCl molten mixtures containing HfCl/sub 4/ up to 33. 3 mol. per cent

Energy Technology Data Exchange (ETDEWEB)

Smirnov, M V; Salyulev, A B; Kudyakov, V Ya [AN SSSR, Sverdlovsk. Inst. Ehlektrokhimii

1980-05-01

Based on measurements of saturated vapour pressure in components of melted mixtures of HfCl/sub 4/-KCl, depending on temperature and concentration, calculated are the results of changes in activity coefficients of hafnium tetrachloride and potassium chloride on transition from diluted solutions, where the Henry law is met, to those concentrated where the law is disobeyed. Growth in the activity coefficient of HfCl/sub 4/ is due to dissociation of complex groups of HfCl/sub 6//sup 2 -/ into complexes with a lesser number of ligands and decreasing relative binding energy of Hf/sup 4 +/-Cl/sup -/ there. In this case, marked changes take place in partial enthalpy and entropy of hafnium tetrachloride mixing. Similar dependences are observed for potassium chloride, but they are expressed considerably weaker. Evaporation enthalpy and entropy are calculated for HfCl/sub 4/ and KCl monomers from their melted mixtures of various concentrations.

Kinetic-energy density functional: Atoms and shell structure

International Nuclear Information System (INIS)

Garcia-Gonzalez, P.; Alvarellos, J.E.; Chacon, E.

1996-01-01

We present a nonlocal kinetic-energy functional which includes an anisotropic average of the density through a symmetrization procedure. This functional allows a better description of the nonlocal effects of the electron system. The main consequence of the symmetrization is the appearance of a clear shell structure in the atomic density profiles, obtained after the minimization of the total energy. Although previous results with some of the nonlocal kinetic functionals have given incipient structures for heavy atoms, only our functional shows a clear shell structure for most of the atoms. The atomic total energies have a good agreement with the exact calculations. Discussion of the chemical potential and the first ionization potential in atoms is included. The functional is also extended to spin-polarized systems. copyright 1996 The American Physical Society

A classical density functional investigation of nucleation

International Nuclear Information System (INIS)

Ghosh, Satinath; Ghosh, Swapan K.

2009-01-01

Study of nucleation and growth phenomena in condensation is of prime importance in various applications such as crystal growth, nanoparticle synthesis, pattern formation etc. The knowledge of nucleation barrier in condensation is necessary to control the nucleation kinetics, size of the nanoparticles etc. Classical nucleation theory (CNT) assumes the density of the drop as bulk density irrespective of the size of the drop and overestimates the nucleation barrier. Here we are interested in solving the problem analytically using density functional theory (DFT) with square gradient approximation along the lines of Cahn and Hilliard. Nucleation barrier and density profile obtained in this work are consistent with other works based on nonclassical theory. (author)

Nonlocal exchange and kinetic-energy density functionals for electronic systems

International Nuclear Information System (INIS)

Glossman, M.D.; Rubio, A.; Balbas, L.C.; Alonso, J.A.

1992-01-01

The nonlocal weighted density approximation (WDA) to the exchange and kinetic-energy functionals of many electron systems proposed several years ago by Alonso and Girifalco is used to compute, within the framework of density functional theory, the ground-state electronic density and total energy of noble gas atoms and of neutral jellium-like sodium clusters containing up to 500 atoms. These results are compared with analogous calculations using the well known Thomas-Fermi-Weizsacker-Dirac (TFWD) approximations for the kinetic (TFW) and exchange (D) energy density functionals. An outstanding improvement of the total and exchange energies, of the density at the nucleus and of the expectation values is obtained for atoms within the WDA scheme. For sodium clusters the authors notice a sizeable contribution of the nonlocal effects to the total energy and to the density profiles. In the limit of very large clusters these effects should affect the surface energy of the bulk metal

Constraints on parton density functions from D0

Energy Technology Data Exchange (ETDEWEB)

Hays, Jonathan M.; /Imperial Coll., London

2008-04-01

Five recent results from D0 which either impact or have the potential to impact on uncertainties in parton density functions are presented. Many analyses at D0 are sensitive to the modeling of the partonic structure of the proton. When theoretical and experimental uncertainties are well controlled there exists the possibility for additional constraints on parton density functions (PDF). Five measurements are presented which either have already been included in global parton fits or have the potential to contribute in the future.

Construction of theoretical F-spread ionogams from scattering in the HF band from field-aligned irregularities

International Nuclear Information System (INIS)

Powers, W.J.

1985-01-01

The scattering and propagation of electromagnetic fields in the ionosphere for the HF band is considered. Particular attention is given to scattering at the geomagnetic equator from irregularities of ionization density that are aligned along the earth's magnetic field and that have lengths that are much greater than a Fresnel scale. Perpendicular to the earth's magnetic field the irregularities are assumed to be isotropic with scale lengths (wavelengths /(2π)) extending from an inner scale equal to the ionic gyroradius to an outer scale on the order of the scale height of the ionosphere. Primary emphasis is placed on the weak scattering of pulses from field-aligned irregularities embedded in the night time F-layer, with application to explaining F-spread ionograms. The average ionization density of the night time F-layer is assumed to be well modeled by a parabolic layer. Assuming that the effects of the earth's magnetic field and collisions can be neglected, an approximate dyadic Green's function is derived and utilized in the determination of the incident and singly scattered fields

Higher-accuracy van der Waals density functional

DEFF Research Database (Denmark)

Lee, Kyuho; Murray, Éamonn D.; Kong, Lingzhu

2010-01-01

We propose a second version of the van der Waals density functional of Dion et al. [Phys. Rev. Lett. 92, 246401 (2004)], employing a more accurate semilocal exchange functional and the use of a large-N asymptote gradient correction in determining the vdW kernel. The predicted binding energy...

A comparative study of density functional and density functional tight binding calculations of defects in graphene

Energy Technology Data Exchange (ETDEWEB)

Zobelli, Alberto [Laboratoire de Physique des Solides, Univ. Paris Sud, CNRS UMR, Orsay (France); Ivanovskaya, Viktoria; Wagner, Philipp; Yaya, Abu; Ewels, Chris P. [Institut des Materiaux Jean Rouxel (IMN), CNRS UMR, University of Nantes (France); Suarez-Martinez, Irene [Nanochemistry Research Institute, Curtin University of Technology, Perth, Western Australia (Australia)

2012-02-15

The density functional tight binding approach (DFTB) is well adapted for the study of point and line defects in graphene based systems. After briefly reviewing the use of DFTB in this area, we present a comparative study of defect structures, energies, and dynamics between DFTB results obtained using the dftb+ code, and density functional results using the localized Gaussian orbital code, AIMPRO. DFTB accurately reproduces structures and energies for a range of point defect structures such as vacancies and Stone-Wales defects in graphene, as well as various unfunctionalized and hydroxylated graphene sheet edges. Migration barriers for the vacancy and Stone-Wales defect formation barriers are accurately reproduced using a nudged elastic band approach. Finally we explore the potential for dynamic defect simulations using DFTB, taking as an example electron irradiation damage in graphene. DFTB-MD derived sputtering energy threshold map for a carbon atom in a graphene plane. (Copyright copyright 2012 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim)

HF-START: A Regional Radio Propagation Simulator

Science.gov (United States)

Hozumi, K.; Maruyama, T.; Saito, S.; Nakata, H.; Rougerie, S.; Yokoyama, T.; Jin, H.; Tsugawa, T.; Ishii, M.

2017-12-01

HF-START (HF Simulator Targeting for All-users' Regional Telecommunications) is a user-friendly simulator developed to meet the needs of space weather users. Prediction of communications failure due to space weather disturbances is of high priority. Space weather users from various backgrounds with high economic impact, i.e. airlines, telecommunication companies, GPS-related companies, insurance companies, international amateur radio union, etc., recently increase. Space weather information provided by Space Weather Information Center of NICT is, however, too professional to be understood and effectively used by the users. To overcome this issue, I try to translate the research level data to the user level data based on users' needs and provide an immediate usable data. HF-START is positioned to be a space weather product out of laboratory based truly on users' needs. It is originally for radio waves in HF band (3-30 MHz) but higher frequencies up to L band are planned to be covered. Regional ionospheric data in Japan and southeast Asia are employed as a reflector of skywave mode propagation. GAIA (Ground-to-topside model of Atmosphere and Ionosphere for Aeronomy) model will be used as ionospheric input for global simulation. To evaluate HF-START, an evaluation campaign for Japan region will be launched in coming months. If the campaign successes, it will be expanded to southeast Asia region as well. The final goal of HF-START is to provide the near-realtime necessary radio parameters as well as the warning message of radio communications failure to the radio and space weather users.

VLF wave generation by beating of two HF waves in the ionosphere

Science.gov (United States)

Kuo, Spencer; Snyder, Arnold; Kossey, Paul; Chang, Chia-Lie; Labenski, John

2011-05-01

Theory of a beat-wave mechanism for very low frequency (VLF) wave generation in the ionosphere is presented. The VLF current is produced by beating two high power HF waves of slightly different frequencies through the nonlinearity and inhomogeneity of the ionospheric plasma. Theory also shows that the density irregularities can enhance the beat-wave generation. An experiment was conducted by transmitting two high power HF waves of 3.2 MHz and 3.2 MHz + f, where f = 5, 8, 13, and 2.02 kHz, from the HAARP transmitter. In the experiment, the ionosphere was underdense to the O-mode heater, i.e., the heater frequency f0 > foF2, and overdense or slightly underdense to the X-mode heater, i.e., f0 < fxF2 or f0 ≥ fxF2. The radiation intensity increased with the VLF wave frequency, was much stronger with the X-mode heaters, and was not sensitive to the electrojet. The strongest VLF radiation of 13 kHz was generated when the reflection layer of the X-mode heater was just slightly below the foF2 layer and the spread of the O-mode sounding echoes had the largest enhancement, suggesting an optimal setting for beat-wave generation of VLF waves by the HF heaters.

Atomic layer deposition of HfO{sub 2} for integration into three-dimensional metal-insulator-metal devices

Energy Technology Data Exchange (ETDEWEB)

Assaud, Loic [Aix Marseille Univ, CNRS, CINAM, Marseille (France); ICMMO-ERIEE, Universite Paris-Sud / Universite Paris-Saclay, CNRS, Orsay (France); Pitzschel, Kristina; Barr, Maissa K.S.; Petit, Matthieu; Hanbuecken, Margrit; Santinacci, Lionel [Aix Marseille Univ, CNRS, CINAM, Marseille (France); Monier, Guillaume [Universite Clermont Auvergne, Universite Blaise Pascal, CNRS, Institut Pascal, Clermont-Ferrand (France)

2017-12-15

HfO{sub 2} nanotubes have been fabricated via a template-assisted deposition process for further use in three-dimensional metal-insulator-metal (MIM) devices. HfO{sub 2} thin layers were grown by Atomic Layer Deposition (ALD) in anodic alumina membranes (AAM). The ALD was carried out using tetrakis(ethylmethylamino)hafnium and water as Hf and O sources, respectively. Long exposure durations to the precursors have been used to maximize the penetration depth of the HfO{sub 2} layer within the AAM and the effect of the process temperature was investigated. The morphology, the chemical composition, and the crystal structure were studied as a function of the deposition parameters using transmission and scanning electron microscopies, X-ray photoelectron spectroscopy, and X-ray diffraction, respectively. As expected, the HfO{sub 2} layers grown at low-temperature (T = 150 C) were amorphous, while for a higher temperature (T = 250 C), polycrystalline films were observed. The electrical characterizations have shown better insulating properties for the layers grown at low temperature. Finally, TiN/HfO{sub 2}/TiN multilayers were grown in an AAM as proof-of-concept for three-dimensional MIM nanostructures. (orig.)

Existence of time-dependent density-functional theory for open electronic systems: time-dependent holographic electron density theorem.

Science.gov (United States)

Zheng, Xiao; Yam, ChiYung; Wang, Fan; Chen, GuanHua

2011-08-28

We present the time-dependent holographic electron density theorem (TD-HEDT), which lays the foundation of time-dependent density-functional theory (TDDFT) for open electronic systems. For any finite electronic system, the TD-HEDT formally establishes a one-to-one correspondence between the electron density inside any finite subsystem and the time-dependent external potential. As a result, any electronic property of an open system in principle can be determined uniquely by the electron density function inside the open region. Implications of the TD-HEDT on the practicality of TDDFT are also discussed.

Ferromagnetic characteristics of HfFe2

International Nuclear Information System (INIS)

Novakovic, N.; Belosevic-Cavor, J.; Cekic, B.; Manasijevic, M.; Milosevic, Z. . E-mail address of correspoding author: novnik@rt270.vin.bg.ac.yu; Novakovic, N.)

2003-01-01

The magnetic hyperfine fields at 181 Ta ion-probe sites in the HfFe 2 polycrystalline binary compound were measured using the time-differential perturbed angular correlation (TDPAC) method. Measurements were performed in the absence of polarizing external magnetic field, at room temperature. The existence of two different structures, dominant cubic MgCu 2 -type and hexagonal MgZn 2 -type in our HfFe 2 sample was refined. Both structures are ferromagnetic with Curie temperatures, which differ significantly (588 K for MgCu 2 and 427 K for MgZn 2 ). The corresponding values of hyperfine fields are H hf 13.8±0.1 T for MgCu 2 -type structure and H hf = 8.0±0.2 T for MgZn 2 -type structure. Calculations using LAPW-Wien 97 program package are in progress and preliminary results are in good agreement with experiment. The analysis includes qualitative explanation of the exchange interactions mechanism between magnetic dipole moment of the observed 181 Ta ion-probe and magnetic dipole moments of the nearest neighbours on the corresponding coordination polyhedra. All these results will be published recently. (author)

Postfragmentation density function for bacterial aggregates in laminar flow.

Science.gov (United States)

Byrne, Erin; Dzul, Steve; Solomon, Michael; Younger, John; Bortz, David M

2011-04-01

The postfragmentation probability density of daughter flocs is one of the least well-understood aspects of modeling flocculation. We use three-dimensional positional data of Klebsiella pneumoniae bacterial flocs in suspension and the knowledge of hydrodynamic properties of a laminar flow field to construct a probability density function of floc volumes after a fragmentation event. We provide computational results which predict that the primary fragmentation mechanism for large flocs is erosion. The postfragmentation probability density function has a strong dependence on the size of the original floc and indicates that most fragmentation events result in clumps of one to three bacteria eroding from the original floc. We also provide numerical evidence that exhaustive fragmentation yields a limiting density inconsistent with the log-normal density predicted in the literature, most likely due to the heterogeneous nature of K. pneumoniae flocs. To support our conclusions, artificial flocs were generated and display similar postfragmentation density and exhaustive fragmentation. ©2011 American Physical Society

Linking density functional and mode coupling models for supercooled liquids.

Science.gov (United States)

Premkumar, Leishangthem; Bidhoodi, Neeta; Das, Shankar P

2016-03-28

We compare predictions from two familiar models of the metastable supercooled liquid, respectively, constructed with thermodynamic and dynamic approaches. In the so called density functional theory the free energy F[ρ] of the liquid is a functional of the inhomogeneous density ρ(r). The metastable state is identified as a local minimum of F[ρ]. The sharp density profile characterizing ρ(r) is identified as a single particle oscillator, whose frequency is obtained from the parameters of the optimum density function. On the other hand, a dynamic approach to supercooled liquids is taken in the mode coupling theory (MCT) which predict a sharp ergodicity-non-ergodicity transition at a critical density. The single particle dynamics in the non-ergodic state, treated approximately, represents a propagating mode whose characteristic frequency is computed from the corresponding memory function of the MCT. The mass localization parameters in the above two models (treated in their simplest forms) are obtained, respectively, in terms of the corresponding natural frequencies depicted and are shown to have comparable magnitudes.

Linking density functional and mode coupling models for supercooled liquids

Energy Technology Data Exchange (ETDEWEB)

Premkumar, Leishangthem; Bidhoodi, Neeta; Das, Shankar P. [School of Physical Sciences, Jawaharlal Nehru University, New Delhi 110067 (India)

2016-03-28

We compare predictions from two familiar models of the metastable supercooled liquid, respectively, constructed with thermodynamic and dynamic approaches. In the so called density functional theory the free energy F[ρ] of the liquid is a functional of the inhomogeneous density ρ(r). The metastable state is identified as a local minimum of F[ρ]. The sharp density profile characterizing ρ(r) is identified as a single particle oscillator, whose frequency is obtained from the parameters of the optimum density function. On the other hand, a dynamic approach to supercooled liquids is taken in the mode coupling theory (MCT) which predict a sharp ergodicity-non-ergodicity transition at a critical density. The single particle dynamics in the non-ergodic state, treated approximately, represents a propagating mode whose characteristic frequency is computed from the corresponding memory function of the MCT. The mass localization parameters in the above two models (treated in their simplest forms) are obtained, respectively, in terms of the corresponding natural frequencies depicted and are shown to have comparable magnitudes.

A new Ti-Zr-Hf-Cu-Ni-Si-Sn bulk amorphous alloy with high glass-forming ability

Energy Technology Data Exchange (ETDEWEB)

Huang, Y.J. [School of Materials Science and Engineering, Harbin Institute of Technology, Harbin 150001 (China); Shen, J. [School of Materials Science and Engineering, Harbin Institute of Technology, Harbin 150001 (China)]. E-mail: junshen@hit.edu.cn; Sun, J.F. [School of Materials Science and Engineering, Harbin Institute of Technology, Harbin 150001 (China); Yu, X.B. [Lab of Energy Science and Technology, Shanghai Institute of Microsystem and Information Technology, Chinese Academy of Sciences, Shanghai 200050 (China)]. E-mail: yuxuebin@hotmail.com

2007-01-16

The effect of Sn substitution for Cu on the glass-forming ability was investigated in Ti{sub 41.5}Zr{sub 2.5}Hf{sub 5}Cu{sub 42.5-x}Ni{sub 7.5}Si{sub 1}Sn {sub x} (x = 0, 1, 3, 5, 7) alloys by using differential scanning calorimetry (DSC) and X-ray diffractometry. The alloy containing 5% Sn shows the highest glass-forming ability (GFA) among the Ti-Zr-Hf-Cu-Ni-Si-Sn system. Fully amorphous rod sample with diameters up to 6 mm could be successfully fabricated by the copper mold casting Ti{sub 41.5}Zr{sub 2.5}Hf{sub 5}Cu{sub 37.5}Ni{sub 7.5}Si{sub 1}Sn{sub 5} alloy. The activation energies for glass transition and crystallization for Ti{sub 41.5}Zr{sub 2.5}Hf{sub 5}Cu{sub 37.5}Ni{sub 7.5}Si{sub 1}Sn{sub 5} amorphous alloy are both larger than those values for the Sn-free alloy. The enhancement in GFA and thermal stability after the partial replacement of Cu by Sn may be contributed to the strong atomic bonding nature between Ti and Sn and the increasing of atomic packing density. The amorphous Ti{sub 41.5}Zr{sub 2.5}Hf{sub 5}Cu{sub 37.5}Ni{sub 7.5}Si{sub 1}Sn{sub 5} alloy also possesses superior mechanical properties.

Nanosized Hydroxyapatite Precipitation on the Ti—30Ta—xHf Alloys.

Science.gov (United States)

Lee, Kang; Jang, Jae- In; Han-Cheol, Choe

2017-04-01

In this study, we prepared hydroxyapatite (HAp) layer on the alkali treated Ti–30Ta–xHf alloys using electrochemical deposition method. Ti–30Ta–xHf alloys was anodized in 5 M NaOH solution at 0.3 A for 10 min. Alkali treated Ti–30Ta–xHf surface formed by anodization step which acted as templates and anchorage for growth of the HAp during subsequent pulsed electrochemical deposition process at 85 °C. The phase and morphologies of deposited HAp layer were affected by the Hf contents of Ti–30Ta–xHf alloys. The nano-scale rod-like HAp layer was formed on untreated Ti–30Ta–xHf alloys with partially low crystallinity. In the case of alkali treated Ti–30Ta–xHf, nano-sized needle-like layers were transferred to nano-flake surface and denser morphology as Hf content increased.

Density functional theory a practical introduction

CERN Document Server

Sholl, David

2009-01-01

Demonstrates how anyone in math, science, and engineering can master DFT calculations Density functional theory (DFT) is one of the most frequently used computational tools for studying and predicting the properties of isolated molecules, bulk solids, and material interfaces, including surfaces. Although the theoretical underpinnings of DFT are quite complicated, this book demonstrates that the basic concepts underlying the calculations are simple enough to be understood by anyone with a background in chemistry, physics, engineering, or mathematics. The authors show how the widespread availability of powerful DFT codes makes it possible for students and researchers to apply this important computational technique to a broad range of fundamental and applied problems. Density Functional Theory: A Practical Introduction offers a concise, easy-to-follow introduction to the key concepts and practical applications of DFT, focusing on plane-wave DFT. The authors have many years of experience introducing DFT to studen...

Teaching Density Functional Theory Through Experiential Learning

International Nuclear Information System (INIS)

Narasimhan, Shobhana

2015-01-01

Today, quantum mechanical density functional theory is often the method of choice for performing accurate calculations on atomic, molecular and condensed matter systems. Here, I share some of my experiences in teaching the necessary basics of solid state physics, as well as the theory and practice of density functional theory, in a number of workshops held in developing countries over the past two decades. I discuss the advantages of supplementing the usual mathematically formal teaching methods, characteristic of graduate courses, with the use of visual imagery and analogies. I also describe a successful experiment we carried out, which resulted in a joint publication co-authored by 67 lecturers and students participating in a summer school. (paper)

Sequential sputtered Co-HfO{sub 2} granular films

Energy Technology Data Exchange (ETDEWEB)

Chadha, M.; Ng, V.

2017-03-15

A systematic study of magnetic, magneto-transport and micro-structural properties of Co-HfO{sub 2} granular films fabricated by sequential sputtering is presented. We demonstrate reduction in ferromagnetic-oxide formation by using HfO{sub 2} as the insulting matrix. Microstructure evaluation of the films showed that the film structure consisted of discrete hcp-Co grains embedded in HfO{sub 2} matrix. Films with varying compositions were prepared and their macroscopic properties were studied. We correlate the variation in these properties to the variation in film microstructure. Our study shows that Co-HfO{sub 2} films with reduced cobalt oxide and varying properties can be prepared using sequential sputtering technique. - Highlights: • Co-HfO{sub 2} granular films were prepared using sequential sputtering. • A reduction in ferromagnetic-oxide formation is observed. • Co-HfO{sub 2} films display superparamagnetism and tunnelling magneto-resistance. • Varying macroscopic properties were achieved by changing film composition. • Applications can be found in moderate MR sensors and high –frequency RF devices.

Relationship of Quantum Entanglement to Density Functional Theory

OpenAIRE

Rajagopal, A. K.; Rendell, R. W.

2005-01-01

The maximum von Neumann entropy principle subject to given constraints of mean values of some physical observables determines the density matrix. Similarly the stationary action principle in the case of time-dependent (dissipative) situations under similar constraints yields the density matrix. The free energy and measures of entanglement are expressed in terms of such a density matrix and thus define respective functionals of the mean values. In the light of several model calculations, it is...

HF Interference, Procedures and Tools (Interferences HF, procedures et outils)

Science.gov (United States)

2007-06-01

the actual ambient noise floor situation. Besides these HF radio links, special units such as crisis reaction forces are using low power radios for...the origin point on the ground. For ease of arithmetic and typography , the latter option is preferable. The dipole-modelled PLT is located at x = H1

Source-Free Exchange-Correlation Magnetic Fields in Density Functional Theory.

Science.gov (United States)

Sharma, S; Gross, E K U; Sanna, A; Dewhurst, J K

2018-03-13

Spin-dependent exchange-correlation energy functionals in use today depend on the charge density and the magnetization density: E xc [ρ, m]. However, it is also correct to define the functional in terms of the curl of m for physical external fields: E xc [ρ,∇ × m]. The exchange-correlation magnetic field, B xc , then becomes source-free. We study this variation of the theory by uniquely removing the source term from local and generalized gradient approximations to the functional. By doing so, the total Kohn-Sham moments are improved for a wide range of materials for both functionals. Significantly, the moments for the pnictides are now in good agreement with experiment. This source-free method is simple to implement in all existing density functional theory codes.

Chemical hardness and density functional theory

Indian Academy of Sciences (India)

Unknown

RALPH G PEARSON. Chemistry Department, University of California, Santa Barbara, CA 93106, USA. Abstract. The concept of chemical hardness is reviewed from a personal point of view. Keywords. Hardness; softness; hard & soft acids bases (HSAB); principle of maximum hardness. (PMH) density functional theory (DFT) ...

Density functional and neural network analysis

DEFF Research Database (Denmark)

Jalkanen, K. J.; Suhai, S.; Bohr, Henrik

1997-01-01

Density functional theory (DFT) calculations have been carried out for hydrated L-alanine, L-alanyl-L-alanine and N-acetyl L-alanine N'-methylamide and examined with respect to the effect of water on the structure, the vibrational frequencies, vibrational absorption (VA) and vibrational circular...

Study on the functional model of the commentation channel system of the HF station for U-70 synchrotron proton beam overbunching

International Nuclear Information System (INIS)

Balalykin, N.I.; Korenev, S.A.; Kostyuchenko, S.V.

1989-01-01

The description and test results for a functional of the system for commutation of the U-70 synchrotron overbunching HF station channels are given. In coaxial line the pass spark gap is located and in the T-joint-the short-circuit trigatron type one. The experiments were conducted at the impulse power of 100-300 kW. Types of spark gaps were selected and their characteristics were obtained. Carbon plastic proved to be the most perspective material for the electrodes. The experiments showed applicability of the layout suggested. 3 refs.; 4 figs

Nuclear energy density functional from chiral pion-nucleon dynamics revisited

OpenAIRE

Kaiser, N.; Weise, W.

2009-01-01

We use a recently improved density-matrix expansion to calculate the nuclear energy density functional in the framework of in-medium chiral perturbation theory. Our calculation treats systematically the effects from $1\\pi$-exchange, iterated $1\\pi$-exchange, and irreducible $2\\pi$-exchange with intermediate $\\Delta$-isobar excitations, including Pauli-blocking corrections up to three-loop order. We find that the effective nucleon mass $M^*(\\rho)$ entering the energy density functional is iden...

Issues concerning the determination of solubility products of sparingly soluble crystalline solids. Solubility of HfO2(cr)

International Nuclear Information System (INIS)

Rai, Dhanpat; Kitamura, Akira; Rosso, Kevin M.; Sasaki, Takayuki; Kobayashi, Taishi

2016-01-01

Solubility studies were conducted with HfO 2 (cr) solid as a function HCl and ionic strength ranging from 2.0 to 0.004 mol kg -1 . These studies involved (1) using two different amounts of the solid phase, (2) acid washing the bulk solid phase, (3) preheating the solid phase to 1400 C, and (4) heating amorphous HfO 2 (am) suspensions to 90 C to ascertain whether the HfO 2 (am) converts to HfO 2 (cr) and to determine the solubility from the oversaturation direction. Based on the results of these treatments it is concluded that the HfO 2 (cr) contains a small fraction of less crystalline, but not amorphous, material [HfO 2 (lcr)] and this, rather than the HfO 2 (cr), is the solubility-controlling phase in the range of experimental variables investigated in this study. The solubility data are interpreted using both the Pitzer and SIT models and they provide log 10 K 0 values of -(59.75±0.35) and -(59.48±0.41), respectively, for the solubility product of HfO 2 (lcr)[HfO 2 (lcr) + 2H 2 O ↔ Hf 4+ + 4OH - ]. The log 10 of the solubility product of HfO 2 (cr) is estimated to be < -63. The observation of a small fraction of less crystalline higher solubility material is consistent with the general picture that mineral surfaces are often structurally and/or compositionally imperfect leading to a higher solubility than the bulk crystalline solid. This study stresses the urgent need, during interpretation of solubility data, of taking precautions to make certain that the observed solubility behavior for sparingly-soluble solids is assigned to the proper solid phase.

Ion induced intermixing and consequent effects on the leakage currents in HfO{sub 2}/SiO{sub 2}/Si systems

Energy Technology Data Exchange (ETDEWEB)

Manikanthababu, N.; Saikiran, V.; Pathak, A.P.; Rao, S.V.S.N. [University of Hyderabad, School of Physics, Hyderabad (India); Chan, T.K.; Vajandar, S.; Osipowicz, T. [National University of Singapore, Department of Physics, Centre for Ion Beam Applications (CIBA), Singapore (Singapore)

2017-05-15

Atomic layer deposited (ALD) samples with layer stacks of HfO{sub 2} (3 nm)/SiO{sub 2} (0.7 nm)/Si were subjected to 120 MeV Au ion irradiation at different fluences to study intermixing effects across the HfO{sub 2}/SiO{sub 2} interface. High-resolution Rutherford backscattering spectrometry (HRBS) and X-ray reflectivity (XRR) measurements confirm an increase in the interlayer thickness as a result of SHI induced intermixing effects. Current-voltage (I-V) measurements reveal an order of magnitude difference in the leakage current density between the pristine and irradiated samples. This can be explained by considering the increased physical thickness of interlayer (HfSiO). Furthermore, the samples were subjected to rapid thermal annealing (RTA) process to analyze annealing kinetics. (orig.)

Search for chemical separations of the element 106 homologues in HF and HF-HCl media

International Nuclear Information System (INIS)

Trubert, D.; Monroy-Guzman, F.; Hussonnois, M.; Brillard, L.; Le Naour, C.; Constantinescu, O.

1996-01-01

In order to study the chemical properties of element 263 106 in aqueous media, fast, efficient and reproducible chromatographic separations were tested on its assumed homologous: Mo, W and U. Corroborative static and dynamic off-line experiments have shown that after fixation of these three elements on anion-exchange resin in HF medium, selective elution could be achieved by using suitable concentration of HCl - HF and HCl solutions. Separations of short-lived W isotopes, produced through heavy ion irradiation were also performed on-line. (author). 27 refs., 14 figs

Ternary ceramic alloys of Zr-Ce-Hf oxides

Science.gov (United States)

Becher, P.F.; Funkenbusch, E.F.

1990-11-20

A ternary ceramic alloy is described which produces toughening of zirconia and zirconia composites through the stress transformation from tetragonal phase to monoclinic phase. This alloy, having the general formula Ce[sub x]Hf[sub y]Zr[sub 1[minus]x[minus]y]O[sub 2], is produced through the addition of appropriate amounts of ceria and hafnia to the zirconia. Typically, improved toughness is achieved with about 5 to about 15 mol % ceria and up to about 40 mol % hafnia. The preparation of alloys of these compositions are given together with data as to the densities, tetragonal phase content, hardness and fracture toughness. The alloys are useful in preparing zirconia bodies as well as reinforcing ceramic composites. 1 fig.

HF band filter bank multi-carrier spread spectrum

Energy Technology Data Exchange (ETDEWEB)

Laraway, Stephen Andrew; Moradi, Hussein; Farhang-Boroujeny, Behrouz

2015-10-01

Abstract—This paper describes modifications to the filter bank multicarrier spread spectrum (FB-MC-SS) system, that was presented in [1] and [2], to enable transmission of this waveform in the HF skywave channel. FB-MC-SS is well suited for the HF channel because it performs well in channels with frequency selective fading and interference. This paper describes new algorithms for packet detection, timing recovery and equalization that are suitable for the HF channel. Also, an algorithm for optimizing the peak to average power ratio (PAPR) of the FBMC- SS waveform is presented. Application of this algorithm results in a waveform with low PAPR. Simulation results using a wide band HF channel model demonstrate the robustness of this system over a wide range of delay and Doppler spreads.

Memory characteristics and tunneling mechanism of Ag nanocrystal embedded HfAlOx films on Si83Ge17/Si substrate

International Nuclear Information System (INIS)

Qiu, X.Y.; Zhou, G.D.; Li, J.; Chen, Y.; Wang, X.H.; Dai, J.Y.

2014-01-01

A nano-floating gate memory capacitor consisting of a stack of 3 nm-thick HfAlO x tunneling layer, self-organized Ag nanocrystals (NCs), and a 6 nm-thick HfAlO x control layer, has been fabricated on compressively strained p-type Si 83 Ge 17 /Si(100) substrates by radio-frequency magnetron sputtering. The Ag-NCs with a size of 5–8 nm and a density of 5.7 × 10 12 /cm 2 are well dispersed in the amorphous HfAlO x matrix. Counterclockwise hysteresis capacitance–voltage curve with a memory window of ∼ 2 V, corresponding to a charge storage density of about 1.3 × 10 13 electrons/cm 2 , is observed in this memory capacitor. The accumulation capacitance of this memory capacitor has no obvious decrease during electrical stressing process within a period of 10 4 s, but the memory window gradually becomes narrower, and only 54% stored charges are retained in the Ag-NCs after 10 5 s stressing. Defect-enhanced Poole–Frenkel tunneling is found to be responsible for the degradation of memory properties. - Highlights: • Dispersed Ag nanocrystals act as memory nodes. • Realize a 2 V memory window • Illustrate the memory degradation process • Identify a defect-enhanced tunneling mechanism

Nuclear quadrupole interactions in ferroelectric compounds of HF181

International Nuclear Information System (INIS)

Kunzler, J.V.

1971-01-01

Measurements of nuclear quadrupole interaction constants in perovkite-type compounds of PbHfO 3 , SnhfO 3 , CaHfO 3 e SrHfO 3 have been performed using the perturbed angular correlation technique. A range of fundamental frequencies from 150 to 550 Megaradians persecond was determined. The variation of quadrupole constants has been discussed through the molecular orbital theory

Improved density functional calculations for atoms, molecules and surfaces

International Nuclear Information System (INIS)

Fricke, B.; Anton, J.; Fritzsche, S.; Sarpe-Tudoran, C.

2005-01-01

The non-collinear and collinear descriptions within relativistic density functional theory is described. We present results of both non-collinear and collinear calculations for atoms, diatomic molecules, and some surface simulations. We find that the accuracy of our density functional calculations for the smaller systems is comparable to good quantum chemical calculations, and thus this method provides a sound basis for larger systems where no such comparison is possible. (author)

Lu-Hf and Sm-Nd garnet geochronology

DEFF Research Database (Denmark)

Smit, Matthijs Arjen; Scherer, Erik E.; Mezger, Klaus

2013-01-01

To investigate the systematics of the 176Lu–176Hf and 147Sm–143Nd garnet chronometers, we performed REE and isotope analyses on garnet crystals of different size (0.55–3.1 mm radius) from a single granulite specimen (Archean Pikwitonei Granulite Domain, Manitoba, Canada). The Lu–Hf dates are simi...

Thermal expansion studies on Hafnium titanate (HfTiO4)

International Nuclear Information System (INIS)

Panneerselvam, G.; Subramanian, G.G.S.; Antony, M.P.

2006-01-01

The lattice thermal expansion characteristics of hafnium titanate (HfTiO 4 ) have been studied by measuring the lattice parameter as a function of temperature by high temperature X-ray diffraction technique (HT-XRD) in the temperature range 298-1973K. Percentage linear thermal expansion and mean linear thermal expansion coefficients were computed from the lattice parameter data. The thermal expansion of HfTiO 4 is highly anisotropic. The expansivity along 'a' axis is large; as compared to the expansivity along 'b' axis which is negative below 1073 K. The percentage linear thermal expansion in the temperature range 298-1973 K along a, b and c axis are 2.74, 0.901 and 1.49 respectively. Thermal expansion values obtained in the present study are in reasonable agreement with the existing thermal expansion data. (author)

Relativistic density functional theory with picture-change corrected electron density based on infinite-order Douglas-Kroll-Hess method

Science.gov (United States)

Oyama, Takuro; Ikabata, Yasuhiro; Seino, Junji; Nakai, Hiromi

2017-07-01

This Letter proposes a density functional treatment based on the two-component relativistic scheme at the infinite-order Douglas-Kroll-Hess (IODKH) level. The exchange-correlation energy and potential are calculated using the electron density based on the picture-change corrected density operator transformed by the IODKH method. Numerical assessments indicated that the picture-change uncorrected density functional terms generate significant errors, on the order of hartree for heavy atoms. The present scheme was found to reproduce the energetics in the four-component treatment with high accuracy.

Time-dependent quantum fluid density functional theory of hydrogen ...

Indian Academy of Sciences (India)

WINTEC

density functional theory; quantum fluid dynamics. 1. Introduction ... dynamics of strongly non-linear interaction of atoms with intense ... theory and quantum fluid dynamics in real space. .... clear evidence of bond softening since density in the.

Creep Properties of NiAl-1Hf Single Crystals Re-Investigated

Science.gov (United States)

Whittenberger, J. Daniel; Locci, Ivan E.; Darolia, Ram; Bowman, Randy R.

2000-01-01

NiAl-1Hf single crystals have been shown to be quite strong at 1027 C, with strength levels approaching those of advanced Ni-based superalloys. Initial testing, however, indicated that the properties might not be reproducible. Study of the 1027 C creep behavior of four different NiAl-1Hf single-crystal ingots subjected to several different heat treatments indicated that strength lies in a narrow band. Thus, we concluded that the mechanical properties are reproducible. Recent investigations of the intermetallic NiAl have confirmed that minor alloying additions combined with single-crystal growth technology can produce elevated temperature strength levels approaching those of Ni-based superalloys. For example, General Electric alloy AFN 12 {Ni-48.5(at.%) Al-0.5Hf-1Ti-0.05Ga} has a creep rupture strength equivalent to Rene 80 combined with a approximately 30-percent lower density, a fourfold improvement in thermal conductivity, and the ability to form a self-protective alumina scale in aggressive environments. Although the compositions of strong NiAl single crystals are relatively simple, the microstructures are complex and vary with the heat treatment and with small ingot-toingot variations in the alloy chemistry. In addition, initial testing suggested a strong dependence between microstructure and creep strength. If these observations were true, the ability to utilize NiAl single-crystal rotating components in turbine machinery could be severely limited. To investigate the possible limitations in the creep response of high-strength NiAl single crystals, the NASA Glenn Research Center at Lewis Field initiated an in depth investigation of the effect of heat treatment on the microstructure and subsequent 1027 C creep behavior of [001]-oriented NiAl-1Hf with a nominal chemistry of Ni-47.5Al-1Hf-0.5Si. This alloy was selected since four ingots, grown over a number of years and possessing slightly different compositions, were available for study. Specimens taken from the

Density functional theory for polymeric systems in 2D

International Nuclear Information System (INIS)

Słyk, Edyta; Bryk, Paweł; Roth, Roland

2016-01-01

We propose density functional theory for polymeric fluids in two dimensions. The approach is based on Wertheim’s first order thermodynamic perturbation theory (TPT) and closely follows density functional theory for polymers proposed by Yu and Wu (2002 J. Chem. Phys . 117 2368). As a simple application we evaluate the density profiles of tangent hard-disk polymers at hard walls. The theoretical predictions are compared against the results of the Monte Carlo simulations. We find that for short chain lengths the theoretical density profiles are in an excellent agreement with the Monte Carlo data. The agreement is less satisfactory for longer chains. The performance of the theory can be improved by recasting the approach using the self-consistent field theory formalism. When the self-avoiding chain statistics is used, the theory yields a marked improvement in the low density limit. Further improvements for long chains could be reached by going beyond the first order of TPT. (paper)

Thermoluminescence in films of HfO2:Dy+3

International Nuclear Information System (INIS)

Ceron, P.; Rivera, T.; Guzman, J.; Montes, E.; Pelaez, A.; Rojas, B.; Guzman, D.; Azorin, J.; Paredes, L.

2014-08-01

In this work the thermoluminescence (TL) response of films of hafnium oxide polluted with dysprosium (HfO 2 :Dy +3 ) that were irradiated in the near UV (200 nm - 400 nm). The films were deposited by means of the ultrasonics spray pyrolysis technique on a glass substrate, using different deposit temperatures (300 grades C - 600 grades C). The best TL emission corresponded to the prepared film to 450 grades C that was exposed to a spectral irradiation of 80 μJ/(cm 2 -s) with a wave longitude of 240 nm. The TL response in function of the spectral irradiation was lineal in the studied interval (24 to 288 mJ/cm 2 ), several kinetic parameters were also calculated of the shine curve as depth of the trap (E), frequency factor (s) and order to the kinetics (b). The obtained results show that the films of HfO 2 :Dy +3 could be used as radiation monitor in the region of the near UV. (Author)

Central depression in nucleonic densities: Trend analysis in the nuclear density functional theory approach

Science.gov (United States)

Schuetrumpf, B.; Nazarewicz, W.; Reinhard, P.-G.

2017-08-01

Background: The central depression of nucleonic density, i.e., a reduction of density in the nuclear interior, has been attributed to many factors. For instance, bubble structures in superheavy nuclei are believed to be due to the electrostatic repulsion. In light nuclei, the mechanism behind the density reduction in the interior has been discussed in terms of shell effects associated with occupations of s orbits. Purpose: The main objective of this work is to reveal mechanisms behind the formation of central depression in nucleonic densities in light and heavy nuclei. To this end, we introduce several measures of the internal nucleonic density. Through the statistical analysis, we study the information content of these measures with respect to nuclear matter properties. Method: We apply nuclear density functional theory with Skyrme functionals. Using the statistical tools of linear least square regression, we inspect correlations between various measures of central depression and model parameters, including nuclear matter properties. We study bivariate correlations with selected quantities as well as multiple correlations with groups of parameters. Detailed correlation analysis is carried out for 34Si for which a bubble structure has been reported recently, 48Ca, and N =82 , 126, and 184 isotonic chains. Results: We show that the central depression in medium-mass nuclei is very sensitive to shell effects, whereas for superheavy systems it is firmly driven by the electrostatic repulsion. An appreciable semibubble structure in proton density is predicted for 294Og, which is currently the heaviest nucleus known experimentally. Conclusion: Our correlation analysis reveals that the central density indicators in nuclei below 208Pb carry little information on parameters of nuclear matter; they are predominantly driven by shell structure. On the other hand, in the superheavy nuclei there exists a clear relationship between the central nucleonic density and symmetry energy.

Density Functional Methods for Shock Physics and High Energy Density Science

Science.gov (United States)

Desjarlais, Michael

2017-06-01

Molecular dynamics with density functional theory has emerged over the last two decades as a powerful and accurate framework for calculating thermodynamic and transport properties with broad application to dynamic compression, high energy density science, and warm dense matter. These calculations have been extensively validated against shock and ramp wave experiments, are a principal component of high-fidelity equation of state generation, and are having wide-ranging impacts on inertial confinement fusion, planetary science, and shock physics research. In addition to thermodynamic properties, phase boundaries, and the equation of state, one also has access to electrical conductivity, thermal conductivity, and lower energy optical properties. Importantly, all these properties are obtained within the same theoretical framework and are manifestly consistent. In this talk I will give a brief history and overview of molecular dynamics with density functional theory and its use in calculating a wide variety of thermodynamic and transport properties for materials ranging from ambient to extreme conditions and with comparisons to experimental data. I will also discuss some of the limitations and difficulties, as well as active research areas. Sandia is a multi-program laboratory managed and operated by Sandia Corporation, a wholly owned subsidiary of Lockheed Martin Corporation, for the U.S. Department of Energy's National Nuclear Security Administration under contract DE-AC04-94AL85000.

The maximal-density mass function for primordial black hole dark matter

Science.gov (United States)

Lehmann, Benjamin V.; Profumo, Stefano; Yant, Jackson

2018-04-01

The advent of gravitational wave astronomy has rekindled interest in primordial black holes (PBH) as a dark matter candidate. As there are many different observational probes of the PBH density across different masses, constraints on PBH models are dependent on the functional form of the PBH mass function. This complicates general statements about the mass functions allowed by current data, and, in particular, about the maximum total density of PBH. Numerical studies suggest that some forms of extended mass functions face tighter constraints than monochromatic mass functions, but they do not preclude the existence of a functional form for which constraints are relaxed. We use analytical arguments to show that the mass function which maximizes the fraction of the matter density in PBH subject to all constraints is a finite linear combination of monochromatic mass functions. We explicitly compute the maximum fraction of dark matter in PBH for different combinations of current constraints, allowing for total freedom of the mass function. Our framework elucidates the dependence of the maximum PBH density on the form of observational constraints, and we discuss the implications of current and future constraints for the viability of the PBH dark matter paradigm.

Electrical Properties of Ultrathin Hf-Ti-O Higher k Gate Dielectric Films and Their Application in ETSOI MOSFET.

Science.gov (United States)

Xiong, Yuhua; Chen, Xiaoqiang; Wei, Feng; Du, Jun; Zhao, Hongbin; Tang, Zhaoyun; Tang, Bo; Wang, Wenwu; Yan, Jiang

2016-12-01

Ultrathin Hf-Ti-O higher k gate dielectric films (~2.55 nm) have been prepared by atomic layer deposition. Their electrical properties and application in ETSOI (fully depleted extremely thin SOI) PMOSFETs were studied. It is found that at the Ti concentration of Ti/(Ti + Hf) ~9.4%, low equivalent gate oxide thickness (EOT) of ~0.69 nm and acceptable gate leakage current density of 0.61 A/cm 2 @ (V fb  - 1)V could be obtained. The conduction mechanism through the gate dielectric is dominated by the F-N tunneling in the gate voltage range of -0.5 to -2 V. Under the same physical thickness and process flow, lower EOT and higher I on /I off ratio could be obtained while using Hf-Ti-O as gate dielectric compared with HfO 2 . With Hf-Ti-O as gate dielectric, two ETSOI PMOSFETs with gate width/gate length (W/L) of 0.5 μm/25 nm and 3 μm/40 nm show good performances such as high I on , I on /I off ratio in the magnitude of 10 5 , and peak transconductance, as well as suitable threshold voltage (-0.3~-0.2 V). Particularly, ETSOI PMOSFETs show superior short-channel control capacity with DIBL <82 mV/V and subthreshold swing <70 mV/decade.

TaN interface properties and electric field cycling effects on ferroelectric Si-doped HfO2 thin films

International Nuclear Information System (INIS)

Lomenzo, Patrick D.; Nishida, Toshikazu; Takmeel, Qanit; Zhou, Chuanzhen; Fancher, Chris M.; Jones, Jacob L.; Lambers, Eric; Rudawski, Nicholas G.; Moghaddam, Saeed

2015-01-01

Ferroelectric HfO 2 -based thin films, which can exhibit ferroelectric properties down to sub-10 nm thicknesses, are a promising candidate for emerging high density memory technologies. As the ferroelectric thickness continues to shrink, the electrode-ferroelectric interface properties play an increasingly important role. We investigate the TaN interface properties on 10 nm thick Si-doped HfO 2 thin films fabricated in a TaN metal-ferroelectric-metal stack which exhibit highly asymmetric ferroelectric characteristics. To understand the asymmetric behavior of the ferroelectric characteristics of the Si-doped HfO 2 thin films, the chemical interface properties of sputtered TaN bottom and top electrodes are probed with x-ray photoelectron spectroscopy. Ta-O bonds at the bottom electrode interface and a significant presence of Hf-N bonds at both electrode interfaces are identified. It is shown that the chemical heterogeneity of the bottom and top electrode interfaces gives rise to an internal electric field, which causes the as-grown ferroelectric domains to preferentially polarize to screen positively charged oxygen vacancies aggregated at the oxidized bottom electrode interface. Electric field cycling is shown to reduce the internal electric field with a concomitant increase in remanent polarization and decrease in relative permittivity. Through an analysis of pulsed transient switching currents, back-switching is observed in Si-doped HfO 2 thin films with pinched hysteresis loops and is shown to be influenced by the internal electric field

A study on density functional theory of the effect of pressure on the formation and migration enthalpies of intrinsic point defects in growing single crystal Si

Science.gov (United States)

Sueoka, Koji; Kamiyama, Eiji; Kariyazaki, Hiroaki

2012-05-01

In 1982, Voronkov presented a model describing point defect behavior during the growth of single crystal Si from a melt and derived an expression to predict if the crystal was vacancy- or self-interstitial-rich. Recently, Vanhellemont claimed that one should take into account the impact of compressive stress introduced by the thermal gradient at the melt/solid interface by considering the hydrostatic pressure dependence of the formation enthalpy of the intrinsic point defects. To evaluate the impact of thermal stress more correctly, the pressure dependence of both the formation enthalpy (Hf) and the migration enthalpy (Hm) of the intrinsic point defects should be taken into account. Furthermore, growing single crystal Si is not under hydrostatic pressure but almost free of external pressure (generally in Ar gas under reduced pressure). In the present paper, the dependence of Hf and Hm on the pressure P, or in other words, the pressure dependence of the formation energy (Ef) and the relaxation volume (vf), is quantified by density functional theory calculations. Although a large number of ab initio calculations of the properties of intrinsic point defects have been published during the last years, calculations for Si crystals under pressure are rather scarce. For vacancies V, the reported pressure dependences of HfV are inconsistent. In the present study, by using 216-atom supercells with a sufficient cut-off energy and mesh of k-points, the neutral I and V are found to have nearly constant formation energies EfI and EfV for pressures up to 1 GPa. For the relaxation volume, vfI is almost constant while vfV decreases linearly with increasing pressure P. In case of the hydrostatic pressure Ph, the calculated formation enthalpy HfI and migration enthalpy HmI at the [110] dumbbell site are given by HfI = 3.425 - 0.057 × Ph (eV) and HmI = 0.981 - 0.039 × Ph (eV), respectively, with Ph given in GPa. The calculated HfV and HmV dependencies on Ph given by HfV = 3.543 - 0

Design for the sacubitril/valsartan (LCZ696) compared with enalapril study of pediatric patients with heart failure due to systemic left ventricle systolic dysfunction (PANORAMA-HF study).

Science.gov (United States)

Shaddy, Robert; Canter, Charles; Halnon, Nancy; Kochilas, Lazaros; Rossano, Joseph; Bonnet, Damien; Bush, Christopher; Zhao, Ziqiang; Kantor, Paul; Burch, Michael; Chen, Fabian

2017-11-01

Sacubitril/valsartan (LCZ696) is an angiotensin receptor neprilysin inhibitor approved for the treatment of adult heart failure (HF); however, the benefit of sacubitril/valsartan in pediatric HF patients is unknown. This global multi-center study will use an adaptive, seamless two-part design. Part 1 will assess the pharmacokinetics/pharmacodynamics of single ascending doses of sacubitril/valsartan in pediatric (1 month to sacubitril/valsartan or enalapril. A novel global rank primary endpoint derived by ranking patients (worst-to-best outcome) based on clinical events such as death, initiation of mechanical life support, listing for urgent heart transplant, worsening HF, measures of functional capacity (NYHA/Ross scores), and patient-reported HF symptoms will be used to assess efficacy. The PANORAMA-HF study, which will be the largest prospective pediatric HF trial conducted to date and the first to use a global rank primary endpoint, will determine whether sacubitril/valsartan is superior to enalapril for treatment of pediatric HF patients with reduced systemic left ventricular systolic function. Copyright © 2017 The Authors. Published by Elsevier Inc. All rights reserved.

Benchmarks for electronically excited states: Time-dependent density functional theory and density functional theory based multireference configuration interaction

DEFF Research Database (Denmark)

Silva-Junior, Mario R.; Schreiber, Marko; Sauer, Stephan P. A.

2008-01-01

Time-dependent density functional theory (TD-DFT) and DFT-based multireference configuration interaction (DFT/MRCI) calculations are reported for a recently proposed benchmark set of 28 medium-sized organic molecules. Vertical excitation energies, oscillator strengths, and excited-state dipole...

HF Propagation Effects Caused by an Artificial Plasma Cloud in the Ionosphere

Science.gov (United States)

Joshi, D. R.; Groves, K. M.; McNeil, W. J.; Caton, R. G.; Parris, R. T.; Pedersen, T. R.; Cannon, P. S.; Angling, M. J.; Jackson-Booth, N. K.

2014-12-01

In a campaign carried out by the NASA sounding rocket team, the Air Force Research Laboratory (AFRL) launched two sounding rockets in the Kwajalein Atoll, Marshall Islands, in May 2013 known as the Metal Oxide Space Cloud (MOSC) experiment to study the interactions of artificial ionization and the background plasma and measure the effects on high frequency (HF) radio wave propagation. The rockets released samarium metal vapor in the lower F-region of the ionosphere that ionized forming a plasma cloud that persisted for tens of minutes to hours in the post-sunset period. Data from the experiments has been analyzed to understand the impacts of the artificial ionization on HF radio wave propagation. Swept frequency HF links transiting the artificial ionization region were employed to produce oblique ionograms that clearly showed the effects of the samarium cloud. Ray tracing has been used to successfully model the effects of the ionized cloud. Comparisons between observations and modeled results will be presented, including model output using the International Reference Ionosphere (IRI), the Parameterized Ionospheric Model (PIM) and PIM constrained by electron density profiles measured with the ALTAIR radar at Kwajalein. Observations and modeling confirm that the cloud acted as a divergent lens refracting energy away from direct propagation paths and scattering energy at large angles relative to the initial propagation direction. The results confirm that even small amounts of ionized material injected in the upper atmosphere can result in significant changes to the natural propagation environment.

Balancing Exchange Mixing in Density-Functional Approximations for Iron Porphyrin.

Science.gov (United States)

Berryman, Victoria E J; Boyd, Russell J; Johnson, Erin R

2015-07-14

Predicting the correct ground-state multiplicity for iron(II) porphyrin, a high-spin quintet, remains a significant challenge for electronic-structure methods, including commonly employed density functionals. An even greater challenge for these methods is correctly predicting favorable binding of O2 to iron(II) porphyrin, due to the open-shell singlet character of the adduct. In this work, the performance of a modest set of contemporary density-functional approximations is assessed and the results interpreted using Bader delocalization indices. It is found that inclusion of greater proportions of Hartree-Fock exchange, in hybrid or range-separated hybrid functionals, has opposing effects; it improves the ability of the functional to identify the ground state but is detrimental to predicting favorable dioxygen binding. Because of the uncomplementary nature of these properties, accurate prediction of both the relative spin-state energies and the O2 binding enthalpy eludes conventional density-functional approximations.

Density Functional Studies of Molecular Polarizabilities. 7. Anthracene and Phenanthrene

Directory of Open Access Journals (Sweden)

Humberto J. Soscun Machado

2000-03-01

Full Text Available We report accurate Ab Initio studies of the static dipole polarizabilities of anthracene and phenanthrene. Geometries were optimized at the HF/6-311G(3d,2p level of theory. Dipole polarizabilities were calculated at the HF/6-311++G(3d,2p and BLYP/6-311++G(3d,2p levels of theory, using HF/6-311G(3d,2p geometries. The calculated dipole polarizabilities for anthracene are compared with experiment. Inclusion of electron correlation using the BLYP procedure increases the L and M components of the dipole polarizability, but not the perpendicular (N component. Examination of corresponding BLYP results for the polyacene series benzene, naphthalene and anthracene shows that the normal component of the dipole polarizability scales linearly with the number of benzene ring units, with an increment of 20.8 au. The medium component also scales linearly with an increment of 42.8 atomic units. The long component does not scale linearly. Semi-emiprical AM1 calculations are also given for comparison; the normal component of the dipole polarizability tensor is poorly represented by such calculations.