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Electronic structure of impurities in dilute alloys of Al
Author(s) -
Mahajan S.,
Prakash S.
Publication year - 1983
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.2221190144
Subject(s) - impurity , valency , jellium , formalism (music) , ion , materials science , condensed matter physics , matrix (chemical analysis) , chemistry , physics , metallurgy , composite material , art , musical , philosophy , linguistics , organic chemistry , metal , visual arts
Self‐consistent ”nonlinear screening calculations for point‐ion nonmagnetic impurities in jellium are made using the Hohenberg‐Kohn and Kohn‐Sham density functional formalism. The Friedel criterion is used to estimate the effective impurity valency and the Blatt correction is used for the size effect. The impurity induced charge densities in the Al matrix are calculated and an analytical expression, valid in both the preasymptotic and asymptotic regions is proposed. The net impurity effective charges are calculated and it is found that the matrix makes a substantial charge transfer in the impurity cell for all the alloys except Al Mg and Al Sn. The estimated residual resistivities agree fairly well with available experimental data.