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A comparative study of the pseudopotentials for Cu, Ag, and Au
Author(s) -
Idrees M.,
Khwaja Farid A.,
Razmi M. S. K.
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.2221070241
Subject(s) - pseudopotential , copper , condensed matter physics , seebeck coefficient , thermoelectric effect , metal , materials science , chemistry , atomic physics , thermodynamics , physics , metallurgy
An analysis of the pseudopotentials proposed for copper, silver, and gold is presented. Three tests based on the calculation of band gaps, liquid (molten) metal resistivities, and thermoelectric power are carried out. Numerical results obtained are compared with the corresponding experimental values. It is concluded that the pseudopotential of Borchi and De Gennaro is the only one giving some overall agreement with experiment. It is pointed out that the s‐d hybridization contribution in the Borchi‐De Gennaro pseudopotential needs to be suitably modified if closer agreement with experiment is to be achieved.