Theory of orbital moment collapse under pressure in FeI.sub.2./sub..

0134390 - FZU-D 20030288 RIV US eng J - Článek v odborném periodiku
Kuneš, Jan - Rosner, H. - Kasinathan, D. - Rodriguez, C. O. - Pickett, W. E.
Theory of orbital moment collapse under pressure in FeI₂.
Physical Review. B. Roč. 68, č. 11 (2003), s. 115101-1 - 115101-8. ISSN 0163-1829
Grant ostatní: DMR(DE) 0114818; DGE(DE) 0209264
Výzkumný záměr: CEZ:AV0Z1010914
Klíčová slova: electronic structure * magnetism * ab initio calculation
Kód oboru RIV: BM - Fyzika pevných látek a magnetismus
Impakt faktor: 2.962, rok: 2003

In the present work we apply LDA and LDA+U approaches to calculate the electronic structure and to investigate the Fe on-site quantities. We propose that the vanishing of the orbital moment is connected to the change of orbital order as reflected in the symmetry of the occupied minority-spin orbital. We fined good agreement between the calculated and measured hyperfine fields and quadrupolar shifts, and make predictions which can serve to validate the proposed mechanism of orbital moment collaps experimentally.
Trvalý link: http://hdl.handle.net/11104/0032294