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

Abstract

ABSTRACTWe 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.