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Theory of orbital moment collapse under pressure in FeI.sub.2./sub..
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SYSNO ASEP 0134390 Document Type J - Journal Article R&D Document Type Journal Article Subsidiary J Ostatní články Title Theory of orbital moment collapse under pressure in FeI2. Author(s) Kuneš, Jan (FZU-D) RID, ORCID, SAI
Rosner, H. (US)
Kasinathan, D. (US)
Rodriguez, C. O. (AR)
Pickett, W. E. (US)Source Title Physical Review B - ISSN 0163-1829
Roč. 68, č. 11 (2003), s. 115101-1 - 115101-8Number of pages 8 s. Language eng - English Country US - United States Keywords electronic structure ; magnetism ; ab initio calculation Subject RIV BM - Solid Matter Physics ; Magnetism CEZ AV0Z1010914 - FZU-D Annotation 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. Workplace Institute of Physics Contact Kristina Potocká, potocka@fzu.cz, Tel.: 220 318 579 Year of Publishing 2004
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