Results of self-consistent band-structure calculations for ScN, ScO, TiC, TiN, TiO, VC, VN and VO
- 5 February 1975
- journal article
- Published by IOP Publishing in Journal of Physics C: Solid State Physics
- Vol. 9 (4) , 579-592
- https://doi.org/10.1088/0022-3719/9/4/008
Abstract
By using the augmented-plane-wave method in connection with the X alpha method for exchange, the self-consistent band structures for eight compounds have been calculated. By means of the wavefunctions, a charge analysis is presented. The Slater-Koster LCAO interpolation scheme is applied to yield accurate densities of states and partial densities of states.Keywords
This publication has 13 references indexed in Scilit:
- APS‐ und XPS‐Untersuchungen an Vanadium, Vanadiumkarbid und GraphitBerichte der Bunsengesellschaft für physikalische Chemie, 1975
- Berechnung der Röntgenemissionsspektren von VC und VNBerichte der Bunsengesellschaft für physikalische Chemie, 1975
- Bandstruktur des Festkörpers – Interpretation der chemischen Bindung in einigen Übergangsmetallverbindungen aufgrund von BandstrukturrechnungenBerichte der Bunsengesellschaft für physikalische Chemie, 1975
- Epitaxial growth and properties of semiconducting ScNJournal of Crystal Growth, 1972
- Optimization of the Statistical Exchange Parameterfor the Free Atoms H through NbPhysical Review B, 1972
- Accurate Numerical Method for Calculating Frequency-Distribution Functions in SolidsPhysical Review B, 1966
- Energy Bands for Solid ArgonPhysical Review B, 1964
- Atomic Energy Levels for the Thomas-Fermi and Thomas-Fermi-Dirac PotentialPhysical Review B, 1955
- Simplified LCAO Method for the Periodic Potential ProblemPhysical Review B, 1954
- On the Non-Orthogonality Problem Connected with the Use of Atomic Wave Functions in the Theory of Molecules and CrystalsThe Journal of Chemical Physics, 1950