Abstract
Densities of states (DOS) and partial densities of states were calculated from self-consistent APW band structure calculations for four transition metal compounds (ScN, TiN, ZrN and ScP) using a recently published improved LCAO interpolation scheme. The total DOS and the LCAO non local partial metal s, p and d and non-metal s and p DOS of these compounds are presented and compared with non local LCAO partial DOS from earlier calculations as well as with local partial DOS obtained directly from the APW or LAPW wave functions. A LCAO charge analysis for all valence states and for the individual valence bands is also given.
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Eibler, R., Dorrer, M. & Neckel, A. Partial LCAO densities of states for ScN, TiN, ZrN and ScP. Theoret. Chim. Acta 63, 133–141 (1983). https://doi.org/10.1007/BF00548016
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DOI: https://doi.org/10.1007/BF00548016