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Density functional pseudopotential calculation of the cohesive properties of Ordered (CsCl‐Type) compounds of nontransition metals
Author(s) -
González D. J.
Publication year - 1986
Publication title -
physica status solidi (b)
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.51
H-Index - 109
eISSN - 1521-3951
pISSN - 0370-1972
DOI - 10.1002/pssb.2221330132
Subject(s) - pseudopotential , formalism (music) , alloy , density functional theory , ion , chemistry , materials science , thermodynamics , chemical physics , condensed matter physics , computational chemistry , metallurgy , physics , art , musical , organic chemistry , visual arts
Abstract The 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 experiment.