文档介绍：Combining Real Space and Tight Binding
Methods for Studying Large Metallic Systems
C. Cornea and D. Stoeffler
Institut de Physique et Chimie des Mat´eriaux de Strasbourg (CNRS UMR 7504),
Groupe d’Etude des Mat´eriaux M´etalliques,
23, rue du Loess, F-67037 Strasbourg, France
Abstract. In this paper some problems experienced during bining real
space and tight binding methods are addressed. These methods have been mainly
used for studying the ic properties of thin films deposited on substrates and
of multilayers taking into account interfacial imperfections. This paper is illustrated
with calculations of the electronic structure of Fe/Cr multilayered systems which are
particularly interesting. First, the use of d and spd tight binding parameterisations of
the electronic structure for transition metals and its relation to the recursion technique
is discussed. Second, some advantages of using real space cells for plex
systems are presented. Finally, the application of these methods for systems presenting
non-collinear ism is discussed.
1 Introduction
During the last ten years, the electronic structure of large plex metallic
systems has been extensively studied mainly due to the enhancement of the
computer facilities. puters with large memories became available
allowing to reach rapidly self consistency in the band structure calculations for
cells containing up to a few hundred of heavy atoms. One of these kinds of
systems, concerns the metallic multilayers presenting new ic properties
like the Interlayer ic Coupling (IMC) or the Giant o Resistance
(GMR) effect particularly interesting for applications. This paper deals with the
use of the real space recursion technique for the study of the ic order in
such metallic multilayers.
The multilayered AmBn system built by alternating a m monolayers thick
A layer with a n monolayers thick B layer consists in a long elemental chemical
cell containing, in the simplest case, on