文档介绍：On the Implementation of the Self-Interaction
Corrected Local Spin Density Approximation for
d- and f-Electron Systems
W. M. Temmerman1,, Z. Szotek1, H. Winter3, and S. V. Beiden4
1 Daresbury Laboratory, Daresbury, Warrington, WA4 4AD, UK
2 Institute of Physics and Astronomy, University of Aarhus,
DK-8000 Aarhus C, Denmark
3 Forschungszentrum Karlsruhe, INFP, Postfach 3640, Karlsruhe, Germany
4 Department of Physics, University of Sheffield, Sheffield, UK
and Department of Physics, University of West Virginia,
Morgantown, West Virginia 26506-6315, USA
Abstract. The ab-initio self-interaction corrected (SIC) local-spin-density (LSD) ap-
proximation is elaborated upon, with emphasis on the ability to describe localization
phenomena in solids. Two methods for minimizing the SIC–LSD total energy functio-
nal are considered, one using an unified Hamiltonian for all electron states, thus having
the advantages of Bloch’s theorem, the other one employing an iterative scheme in real
space. Moreover, an extension of the formalism to the relativistic case is discussed.
Results for NiO, cerium and pounds are presented. For NiO a significant
charge transfer gap is produced, in contrast to the near vanishing band gap seen in the
LSD approximation. Also, the ic moment is larger in the SIC–LSD approach
than in the LSD approach. For the pounds, the intricate isostructural phase
transitions in elemental cerium and cerium pnictides may be accurately described. A
sizeable orbital moment for elemental cerium metal is obtained which, upon lattice
expansion, is seen to reach the atomic limit.
1 Introduction
Density Functional Theory (DFT)[1] is a very powerful tool for performing ab
initio electronic structure calculations plex systems. It provides an exact
mapping of a many–body electron problem which occurs in solids onto a one–
electron problem. Instead of considering, for N interacting electrons in an exter-
nal potential Vex