Premium
Band calculation of copper by an interpolation scheme based on recent pseudopotential methods
Author(s) -
Yamada Y.
Publication year - 1981
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.2221070214
Subject(s) - pseudopotential , brillouin zone , interpolation (computer graphics) , mathematics , matrix (chemical analysis) , orthogonality , separable space , copper , scheme (mathematics) , crystal (programming language) , electronic band structure , bloch wave , mathematical analysis , function (biology) , condensed matter physics , physics , chemistry , geometry , classical mechanics , motion (physics) , computer science , organic chemistry , chromatography , programming language , evolutionary biology , biology
The interpolation scheme for f.c.c. copper, which is based on the empirical or model‐pseudo‐potential method, is formulated without using Slater‐Koster matrix elements. It is based on the fact that the pseudopotential is separable into the local and nonlocal parts. Consequently, in contrast to the previous methods, the parameters in the d‐d matrix elements do not depend upon the crystal structure and their number is small. The present scheme is applicable to other crystal structures. It is devised so as to give the same condition in the expansion of the Bloch function in terms of plane waves over the first Brillouin zone. The calculated band structures are compared with those obtained by other methods.