0134390 - FZU-D 20030288 RIV US eng J - Journal Article
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 - others:DMR(DE) 0114818; DGE(DE) 0209264
Institutional research plan: CEZ:AV0Z1010914
Keywords : electronic structure * magnetism * ab initio calculation
Subject RIV: BM - Solid Matter Physics ; Magnetism
Impact factor: 2.962, year: 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.
Permanent Link: http://hdl.handle.net/11104/0032294