IS HUND 2ND RULE RESPONSIBLE FOR THE ORBITAL MAGNETISM IN SOLIDS

Citation
Iv. Solovyev et al., IS HUND 2ND RULE RESPONSIBLE FOR THE ORBITAL MAGNETISM IN SOLIDS, Physical review letters, 80(26), 1998, pp. 5758-5761
Citations number
19
Categorie Soggetti
Physics
Journal title
ISSN journal
00319007
Volume
80
Issue
26
Year of publication
1998
Pages
5758 - 5761
Database
ISI
SICI code
0031-9007(1998)80:26<5758:IH2RRF>2.0.ZU;2-J
Abstract
We argue that the key parameter responsible for the exchange-correlati on enhancement of the orbital magnetic moments in solids is ''Hubbard U'' rather than the intra-atomic Hund's second rule coupling, being co nsistent with a more general concept of the orbital polarization. This leads us to a unified rotationally invariant local density approximat ion (LDA) + U prescription for the orbital magnetism. Validity of the present theory is demonstrated by numerical calculations, which perfec tly account for the orbital magnetism as well as the canted magnetic s tructure in CoO.