SELF-INTERACTION-CORRECTED ELECTRONIC-STRUCTURE OF LA2CUO4

Citation
Wm. Temmerman et al., SELF-INTERACTION-CORRECTED ELECTRONIC-STRUCTURE OF LA2CUO4, Physical review. B, Condensed matter, 47(17), 1993, pp. 11533-11536
Citations number
16
Categorie Soggetti
Physics, Condensed Matter
ISSN journal
01631829
Volume
47
Issue
17
Year of publication
1993
Pages
11533 - 11536
Database
ISI
SICI code
0163-1829(1993)47:17<11533:SEOL>2.0.ZU;2-U
Abstract
We have applied the self-interaction-corrected (SIC) local-spin-densit y-approximation (LSDA) formalism to La2CUO4. In contrast to the local- spin-density result the self-interaction-corrected formalism yields co rrectly an antiferromagnetic semiconducting ground state as found expe rimentally. The band gap of 2.1 eV and spin magnetic moment of 0.66mu( B) Compare favorably with experimental values. The bonding properties are correctly described proving that the SIC LSDA is also capable of d escribing the properties that have been correctly predited within LSDA .