On the Implementation of the Self-Interaction Corrected Local Spin Density Approximation for d- and f-Electron Systems View Full Text


Ontology type: schema:Chapter     


Chapter Info

DATE

2000-12-21

AUTHORS

W. M. Temmerman , A. Svane , Z. Szotek , H. Winter , S. V. Beiden

ABSTRACT

The ab-initio self-interaction corrected (SIC) local-spin-density (LSD) approximation is elaborated upon, with emphasis on the ability to describe localization phenomena in solids. Two methods for minimizing the SIC-LSD total energy functional 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 cerium compounds 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 magnetic moment is larger in the SIC-LSD approach than in the LSD approach. For the cerium compounds, 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. More... »

PAGES

286-312

References to SciGraph publications

Book

TITLE

Electronic Structure and Physical Properies of Solids

ISBN

978-3-540-67238-8

Identifiers

URI

http://scigraph.springernature.com/pub.10.1007/3-540-46437-9_8

DOI

http://dx.doi.org/10.1007/3-540-46437-9_8

DIMENSIONS

https://app.dimensions.ai/details/publication/pub.1007504805


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