Search Results - (Author, Cooperation:P. Blaha)
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1Latest Papers from Table of Contents or Articles in PressR. Bliem ; E. McDermott ; P. Ferstl ; M. Setvin ; O. Gamba ; J. Pavelec ; M. A. Schneider ; M. Schmid ; U. Diebold ; P. Blaha ; L. Hammer ; G. S. Parkinson
American Association for the Advancement of Science (AAAS)
Published 2014Staff ViewPublication Date: 2014-12-06Publisher: American Association for the Advancement of Science (AAAS)Print ISSN: 0036-8075Electronic ISSN: 1095-9203Topics: BiologyChemistry and PharmacologyComputer ScienceMedicineNatural Sciences in GeneralPhysicsPublished by: -
2Latest Papers from Table of Contents or Articles in PressK. Lejaeghere ; G. Bihlmayer ; T. Bjorkman ; P. Blaha ; S. Blugel ; V. Blum ; D. Caliste ; I. E. Castelli ; S. J. Clark ; A. Dal Corso ; S. de Gironcoli ; T. Deutsch ; J. K. Dewhurst ; I. Di Marco ; C. Draxl ; M. Dulak ; O. Eriksson ; J. A. Flores-Livas ; K. F. Garrity ; L. Genovese ; P. Giannozzi ; M. Giantomassi ; S. Goedecker ; X. Gonze ; O. Granas ; E. K. Gross ; A. Gulans ; F. Gygi ; D. R. Hamann ; P. J. Hasnip ; N. A. Holzwarth ; D. Iusan ; D. B. Jochym ; F. Jollet ; D. Jones ; G. Kresse ; K. Koepernik ; E. Kucukbenli ; Y. O. Kvashnin ; I. L. Locht ; S. Lubeck ; M. Marsman ; N. Marzari ; U. Nitzsche ; L. Nordstrom ; T. Ozaki ; L. Paulatto ; C. J. Pickard ; W. Poelmans ; M. I. Probert ; K. Refson ; M. Richter ; G. M. Rignanese ; S. Saha ; M. Scheffler ; M. Schlipf ; K. Schwarz ; S. Sharma ; F. Tavazza ; P. Thunstrom ; A. Tkatchenko ; M. Torrent ; D. Vanderbilt ; M. J. van Setten ; V. Van Speybroeck ; J. M. Wills ; J. R. Yates ; G. X. Zhang ; S. Cottenier
American Association for the Advancement of Science (AAAS)
Published 2016Staff ViewPublication Date: 2016-03-26Publisher: American Association for the Advancement of Science (AAAS)Print ISSN: 0036-8075Electronic ISSN: 1095-9203Topics: BiologyChemistry and PharmacologyComputer ScienceMedicineNatural Sciences in GeneralPhysicsPublished by: -
3Latest Papers from Table of Contents or Articles in PressH.-Y. Yang, J. Gaudet, A. A. Aczel, D. E. Graf, P. Blaha, B. D. Gaulin, and Fazel Tafti
American Physical Society (APS)
Published 2018Staff ViewPublication Date: 2018-07-28Publisher: American Physical Society (APS)Print ISSN: 1098-0121Electronic ISSN: 1095-3795Topics: PhysicsKeywords: Electronic structure and strongly correlated systemsPublished by: -
4Articles: DFG German National LicensesStaff View
ISSN: 0921-4534Source: Elsevier Journal Backfiles on ScienceDirect 1907 - 2002Topics: PhysicsType of Medium: Electronic ResourceURL: -
5Articles: DFG German National LicensesStaff View
ISSN: 0038-1098Source: Elsevier Journal Backfiles on ScienceDirect 1907 - 2002Topics: PhysicsType of Medium: Electronic ResourceURL: -
6Articles: DFG German National LicensesStaff View
ISSN: 0010-4655Source: Elsevier Journal Backfiles on ScienceDirect 1907 - 2002Topics: Computer SciencePhysicsType of Medium: Electronic ResourceURL: -
7Articles: DFG German National LicensesStaff View
ISSN: 0304-8853Source: Elsevier Journal Backfiles on ScienceDirect 1907 - 2002Topics: PhysicsType of Medium: Electronic ResourceURL: -
8Articles: DFG German National LicensesStaff View
ISSN: 0304-8853Source: Elsevier Journal Backfiles on ScienceDirect 1907 - 2002Topics: PhysicsType of Medium: Electronic ResourceURL: -
9Articles: DFG German National LicensesStaff View
ISSN: 0166-1280Source: Elsevier Journal Backfiles on ScienceDirect 1907 - 2002Topics: Chemistry and PharmacologyPhysicsType of Medium: Electronic ResourceURL: -
10Articles: DFG German National LicensesStaff View
ISSN: 1572-9540Source: Springer Online Journal Archives 1860-2000Topics: PhysicsNotes: Abstract The electric field gradients (EFGs) at all atomic positions of YBa2Cu3O7 and YBa2Cu3O6 are calculated on the basis of full potential linearized augmented plane wave calculations by an ab initio method. Cood agreement with experimental EFGs is found for all oxygen positions in YBa2Cu3O7 and the Cu1 position in both compounds, while for the Cu2 position in the superconductor the symmetry of the EFG agrees with experiment but the magnitude of our theoretical EFG is only half the experimental value. A small transfer of 0.07 electrons from d(x2−y2) to d(z2) symmetry would be sufficient to achleve agreement with experiment. Thus the underlying local density approximation is not perfect, but remains a very accurate method for describing ground state properties.Type of Medium: Electronic ResourceURL: -
11Articles: DFG German National LicensesStaff View
ISSN: 1572-9540Source: Springer Online Journal Archives 1860-2000Topics: PhysicsNotes: Abstract NiI2 undergoes an isostructural phase transition under pressure from an insulating anti-ferromagnetic state to a metallic but nonmagnetic state. We investigate this transition with the full-potential linearized augmented plane wave (LAPW) method within the density functional theory using the generalized gradient approximation (GGA), which provides an improved description of exchange and correlation effects. Once the electron density is calculated self-consistently with high accuracy, quantities such as electric field gradients, isomer shifts or hyperfine fields can easily be obtained from that density. Using this approach we study the change of the iodine hyperfine parameters during the pressure induced metallization of NiI2. In general, good agreement between theory and experiment is found, and insight is gained by an analysis of the theoretical data indicating the physical origin of the measured quantities.Type of Medium: Electronic ResourceURL: -
12Articles: DFG German National LicensesStaff View
ISSN: 1572-9540Source: Springer Online Journal Archives 1860-2000Topics: PhysicsNotes: Abstract A theoretical approach for the calculation of hyperfine parameters in solids from first principles is presented. These calculations are based on the full potential linearized-augmented-plane-wave (LAPW) band structure method, which is currently one of the most accurate schemes to determine the electronic structure in ordered solids. Exchange and correlation is treated within density functional theory using the generalized gradient approximation. Once the electron density is calculated self-consistently with high accuracy, quantities like electric field gradients (EFG), isomer shifts or hyperfine fields can easily be obtained from this density without further approximations. Using this approach we have studied various systems including metals, insulators, ionic compounds or the highT c superconductors. In general we find good agreement between theory and experiment, which proves that our method is very accurate. Having these results in mind we are confident that this method is accurate enough to determine the value of the nuclear quadrupole momentQ, provided experimental measurements of the quadrupole coupling constant are available. This procedure is demonstrated forQ of77Se and100Rh, two nuclei recently used in PAC measurements. An extensive study of EFGs at Fe sites in various Fe-compounds has been performed leading to a very reliable quadrupole moment ofQ(57Fe)=0.16 b, a value twice as large as that deduced from recent HF calculations but back to older estimates.Type of Medium: Electronic ResourceURL: -
13Articles: DFG German National LicensesStaff View
ISSN: 1434-6036Source: Springer Online Journal Archives 1860-2000Topics: PhysicsNotes: Abstract Self-consistent band-structure calculations on the fast ionic conductor lithium nitride are performed by means of the linearized augmented plane wave (LAPW) method within the local density formalism. The corresponding density of states is decomposed into local (inside spheres), partial (l-like) and symmetry (p x p y ;p z ) components from which an only very small covalent contribution to the bonding in Li3N can be deduced. Electron density maps reveal Li3N to be highly ionic (near Li+ and N3−). A simple Watson model, although a good first approximation, cannot account for all details. For instance a remarkable non-spherical electrons density is found around N which may explain the high electric field gradient experimentally observed on this site; furthermore a reduced electron density around the Li-sites appears in contrast to a simple supper-possition of N3− ionic densities. However, calculated x-ray structure factors and difference electron densities are in good qualitative agreement with recent x-ray diffraction experiments.Type of Medium: Electronic ResourceURL: -
14Articles: DFG German National LicensesStaff View
ISSN: 1434-6036Source: Springer Online Journal Archives 1860-2000Topics: PhysicsNotes: Abstract A self-consistent LAPW band structure calculation of Cu2O is presented. Total and partial densities of states and electron densities were calculated and are used to give an interpretation of chemical bonding. It is found that there are significant deviations from a simple ionic picture due to a depletion of the valence band of Cu-3d electrons leading to a non-spherical charge density around Cu. A critical discussion of theoretical and experimental work on Cu2O is given.Type of Medium: Electronic ResourceURL: -
15Articles: DFG German National LicensesLuitz, J. ; Maier, M. ; Hébert, C. ; Schattschneider, P. ; Blaha, P. ; Schwarz, K. ; Jouffrey, B.
Springer
Published 2001Staff ViewISSN: 1434-6036Keywords: PACS. 71.15.Ap Basis sets (plane-wave, APS, LCAO, etc.) and related methodology (scattering methods, ASA, linearized methods) – 71.20.-b Electron density of states and band structure of crystalline solids – 71.20.Be Transition metals and alloys – 78.70.Dm X-ray absorption spectraSource: Springer Online Journal Archives 1860-2000Topics: PhysicsNotes: Abstract: The fine structure of the copper L3 edge in fcc Cu was simulated using a full potential linearised augmented plane wave method (WIEN97). The computations were based on a single cell-model by introducing a partial core hole and on a 2×2×1 super-cell-model with one full core hole. No difference between the single cell with a full core hole and the 16 atoms supercell with one core hole could be observed. Comparison with experimental spectra of two Cu specimens prepared by different methods showed that after removing the Cu2O contribution to the spectrum the best fit was obtained for half a core hole. This shows that the core hole in Cu metal is only partially screened by the valence electrons.Type of Medium: Electronic ResourceURL: -
16Articles: DFG German National LicensesStaff View
ISSN: 1572-9540Source: Springer Online Journal Archives 1860-2000Topics: PhysicsNotes: Abstract Increasing computer power and the development of user-friendly, yet highly sophisticated bandstructure programs have made it possible that theoretical EFG calculations can nowadays be performed for fairly complex materials science problems. We show that a combination of these theoretical calculations with experimentally obtained quadrupole splittings can lead to new insight into various interesting problems. This is illustrated for the determination of nuclear quadrupole moments, investigations of samples containing impurities or other imperfections and for Na2[Fe(CN)5NO], a promising material for holographic storage applications.Type of Medium: Electronic ResourceURL: -
17Articles: DFG German National LicensesStaff View
ISSN: 1572-9540Source: Springer Online Journal Archives 1860-2000Topics: PhysicsNotes: Abstract The electric field gradient tensor (EFG) can be measured accurately by various experimental techniques. The theoretical understanding, however, was restricted to point charge models, Sternheimer antishielding factors and model calculations for a restricted number of compounds. We have developed a method which obtains the EFG from a full potential linearized augmented plane wave (LAPW) energy band structure calculation. Starting from the total crystal charge density (including the core electrons) the EFG is obtained numerically without further approximations. We have applied our method successfully to all hep metals up to Cd, to semiconductors, and to insulators such as lithiumnitride or cuprite. Good agreement with experiment is found and we predict interesting changes in the sign of the EFG in the 3d and 4d transition metal series. The aspherical distribution of the valence electrons determines 80 or 90% of the total EFG and the influence of the core electrons is small. Even for the 3d and 4d metals the asphericity of the valence p electrons dominates over the d contribution to the EFG due to the different radial behavior of p and d wave functions.Type of Medium: Electronic ResourceURL: -
18Articles: DFG German National LicensesStaff View
ISSN: 1572-9540Source: Springer Online Journal Archives 1860-2000Topics: PhysicsType of Medium: Electronic ResourceURL: -
19Articles: DFG German National LicensesStaff View
ISSN: 1572-9540Source: Springer Online Journal Archives 1860-2000Topics: PhysicsNotes: Abstract We have measured the nuclear quadrupole interaction at 77Se in the layer compound semiconductor MoSe2 by γ–γ PAC in the decay of 77Br following implantation. The FLAPW procedure was used to calculate the efg and the internal lattice parameter. Good agreement with the experimental result, 99 V/Å2, was found.Type of Medium: Electronic ResourceURL: -
20Articles: DFG German National LicensesStaff View
ISSN: 1572-9540Source: Springer Online Journal Archives 1860-2000Topics: PhysicsNotes: Abstract The nuclear quadrupole interactions of199mHg in the mercury(I) and mercury(II) halides with Cl, Br, I were determined by time differential perturbed angular correlation. The quadrupole moment of theI=5/2 state in199Hg was redetermined to beQ 5/2=0.674(77) b. The nuclear quadrupole interaction in both mercurous and mercuric halides scales with the electronegativity. Electric field gradients at mercury and halogen sites were calculated by a full-potential linearized augmented plane wave method (WIEN code) and were found in good agreement with experiment. In some cases a total energy minimization for internal parameters was carried out and found to be essential.Type of Medium: Electronic ResourceURL: