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A semi‐empirical approach to the bulk properties of copper
Author(s) -
Craig B. I.,
Smith P. V.
Publication year - 1987
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.2221400220
Subject(s) - copper , extension (predicate logic) , diagonal , matrix (chemical analysis) , bulk modulus , materials science , diagonal matrix , modulus , scheme (mathematics) , electronic structure , phonon , condensed matter physics , physics , mathematics , mathematical analysis , computer science , metallurgy , geometry , composite material , programming language
Abstract A semi‐empirical method suitable for d‐band metals is presented. This method is an extension of the Chadi scheme which has been successfully applied to semiconducting systems. In this scheme the electronic structure is determined by the Slater‐Koster matrix method. For metals careful attention has to be now given to the dependence of the diagonal matrix elements upon the neighbouring atomic positions. The new method is applied to the calculation of several properties of copper, such as the bulk modulus, elastic constants and phonon frequencies, and shown to produce good agreement with the experimental values.