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Calculation of the Thermoelectric Power of Ga, Ni, Rh, and Pd Impurities in Copper
Author(s) -
Mertig I.,
Mrosan E.,
Zeller R.,
Dederichs P. H.,
Ziesche P.
Publication year - 1985
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.2221290142
Subject(s) - seebeck coefficient , impurity , condensed matter physics , copper , electrical resistivity and conductivity , materials science , anisotropy , density functional theory , fermi level , scattering , thermoelectric effect , tin , residual resistivity , chemistry , physics , thermodynamics , computational chemistry , metallurgy , quantum mechanics , electron
Starting from the Mott formula the thermoelectric power for Ga, Ni, Rh, and Pd impurities in a copper host is calculated taking into account the full anisotropic electronic band structure of the host. The necessary Fermi surface integrations are performed numerically using the tetrahedron method. The calculation of the scattering properties of the impurities is based on density functional theory in the local density approximation and on the KKR Green function method. The muffin tin potentials of the impurity are calculated self consistently. Theoretical results for the thermoelectric power and also for the residual resistivity are discussed in relation to recently measured values.