Density functional pseudopotential calculation of the cohesive properties of Ordered (CsCl‐Type) compounds of nontransition metals
作者:
D. J. González,
期刊:
physica status solidi (b)
(WILEY Available online 1986)
卷期:
Volume 133,
issue 1
页码: 277-284
ISSN:0370-1972
年代: 1986
DOI:10.1002/pssb.2221330132
出版商: WILEY‐VCH Verlag
数据来源: WILEY
摘要:
AbstractThe density functional formalism is used to calculate the electron density, equilibrium volume, and heat of formation of ordered (CsCl‐type) alloys of nontransition metals. A cellular method is employed to separate the alloy in atomic cells with appropriate matching conditions at the cell boundaries. The ion cores are substituted by empty core pseudopotentials. The results are compared with other theoretical results and with the experimen
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