ELECTRONIC STRUCTURE OF SOLIDS IN THE SELF-INTERACTION CORRECTED LOCAL-SPIN-DENSITY APPROXIMATION

Axel Svane
Additional contact information
Axel Svane: Institute of Physics and Astronomy, University of Aarhus, DK-8000 Århus C, Denmark

International Journal of Modern Physics C (IJMPC), 1993, vol. 04, issue 02, 417-424

Abstract: An ab-initio implementation of self-interaction corrections (SIC) within local spin density (LSD) electronic structure calculations of solids is presented. The linear-muffin-tin orbital method is used in the tight-binding representation and with the atomic spheres approximation. The variational minimum of the SIC-LSD energy functional is found by the steepest descent method, i.e., no matrix diagonalizations are involved. Special care is taken to secure stability with respect to unitarian mixing of electron states. Applied to the transition metal monoxides andLa2CuO4the SIC-LSD significantly improves the desription in comparison to LSD.

Date: 1993
References: Add references at CitEc
Citations:

Downloads: (external link)
http://www.worldscientific.com/doi/abs/10.1142/S0129183193000458
Access to full text is restricted to subscribers

Related works:
This item may be available elsewhere in EconPapers: Search for items with the same title.

Export reference: BibTeX RIS (EndNote, ProCite, RefMan) HTML/Text

Persistent link: https://EconPapers.repec.org/RePEc:wsi:ijmpcx:v:04:y:1993:i:02:n:s0129183193000458

Ordering information: This journal article can be ordered from

DOI: 10.1142/S0129183193000458

Access Statistics for this article

International Journal of Modern Physics C (IJMPC) is currently edited by H. J. Herrmann

More articles in International Journal of Modern Physics C (IJMPC) from World Scientific Publishing Co. Pte. Ltd.
Bibliographic data for series maintained by Tai Tone Lim ().