Total energy calculations of alloys: locally self-consistent green's function method

摘要

There is a growing interest in first-principles investigations of materials with broken translational symmetry, for example, impurities, interfaces, and alloys. In particular, the total energy and the electronic structure calculations of systems with an arbitrary distribution of atoms on an underlying lattice will give information essential to under-standing their stability and properties. At the same time two schemes most frequently used in ab initio total energy calculations for completely random alloys, the Connolly-Williams (CW) method~1 and the methods based on the single-site approximation, as the coherent potential approximation (CPA)~2, have limited applicability and reliability~3.