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Influence of charge transfer on ab initio calculated impurity resistivities in noble metals
Author(s) -
Lodder A.,
Mertig I.,
Zeller R.,
Mrosan E.,
Dederichs P. H.
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.2221350244
Subject(s) - impurity , boltzmann equation , condensed matter physics , lattice (music) , anderson impurity model , alloy , materials science , charge (physics) , electrical resistivity and conductivity , atomic physics , chemistry , physics , thermodynamics , quantum mechanics , metallurgy , organic chemistry , acoustics
A method is proposed to obtain values for the impurity resistivity, given an alloy potential. Correct single‐site values which account for the bandstructure of the host and which are calculated by solving the Boltzmann transport equation form the starting‐point. Effects due to charge transfer and lattice distortion can be estimated reliably using an approximate finite‐cluster model method. The selfconsistent potentials for impurities in copper and silver represent correctly the differences between the sp impurities and the 3d and 4d impurities in a host and also the difference between the two hosts for a given impurity. The agreement of the absolute values with experiment is not yet satisfactory.