文档介绍：Locally Self-Consistent Green’s Function
Method and Its Application in the Theory
of Random Alloys
I. A. Abrikosov, P. A. Korzhavyi, and B. Johansson
Condensed Matter Theory Group, Physics Department,
Uppsala University, S-75121 Uppsala, Sweden
Abstract. A formulation of the order-N locally self-consistent Green’s function, LSGF,
method in conjunction with the linear muffin-tin orbital (LMTO) basis set is discussed.
The method is particularly suitable for calculating the electronic structure of systems
with an arbitrary distribution of atoms of different kinds on an underlying crystal
lattice. We showthat in the frameworkof the tight-binding representation it can be
generalized to systems without ideal three-dimensional symmetry of the underlying
lattice, like, for instance, alloys with local lattice relaxations or surface alloys. We also
showthat multipole corrections to the atomic sphere approximation can be easily in-
corporated into the formalism. Thus, the method represents a powerful tool for studing
different problems within alloy theory.
1 Introduction
Recent research in solid state physics has shown a number of encouraging results
for the investigation of physical properties of metallic alloys. In particular, the
computational schemes which allow one to treat ordered, as well as random al-
loys, their surfaces and interfaces have been developed and applied with a great
ess. This has led to a much deepened understandingof the behavior of ther-
modynamic and ic properties, structural and phase stabilities, impurity,
surface and segregation energies through the transition metal series [1–5]. On
the other hand, first-principles investigations are still limited to certain ideal sy-
stems, like, for instance, completely ordered pletely random alloys, while
for materials and problems of technological importance these studies are quite
rare. A possible improvement of this circumstance consists in the development of