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Charge and Spin Selfconsistent Kkr-Cpa Methodology for Complex Multi-Component Alloys

Published online by Cambridge University Press:  25 February 2011

A. Bansil,
S. Kaprzyk and
J. Tobola
A. Bansil
Affiliation:
Department of Physics, Northeastern University, Boston, MA 02115
S. Kaprzyk
Affiliation:
Department of Physics, Northeastern University, Boston, MA 02115Institute of Physics and Nuclear Techniques, Academy and Metallurgy, Al Mickiewicza 30, Cracow 30059, Poland
J. Tobola
Affiliation:
Institute of Physics and Nuclear Techniques, Academy and Metallurgy, Al Mickiewicza 30, Cracow 30059, Poland
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Abstract

We have developed the charge and spin selfconsistent KKR-CPA approach for a first-principles parameter free treatment of disorder effects in complex multi-component alloys. Thenature of the KKR-CPA Green's function in the complex energy plane is discussed. A generalized Lloyd formula for the density of states is obtained and some subtle features of the formalism are pointed out. We illustrate our KKR-CPA methodology by giving a number of examples of magnetic as well as non-magnetic systems. The non-magnetic cases considered are the simple cubic perovskites BaxK1−0BiO3 and BaPb—1BixO3, and the high-Te superconductor La2—xSrxCuO4 for the body-centeredtetragonal phase. The examples of magnetic systems discussed are, the the Heusler alloys Co2—xFexMnSi (L21 structure), and the semi-magnetic semiconductor Cdl—xMnxTe in the zincblende structure.

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References

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