Ferro and antiferro orbital ordering in Fe{sub 0.5}Mn{sub 0.5}V{sub 2}O{sub 4}
- Department of Physics, Indian Institute of Technology, Kharagpur 721302 (India)
- Department of Physics, Indian Institute of Technology, Roorkee 247667 (India)
Using density functional theory calculations, we have investigated the orbital ordering in Fe{sub 0.5}Mn{sub 0.5}V{sub 2}O{sub 4} where Fe and V sites are orbitally active. Our first principles study within GGA+U and GGA+U+SO shows ferro-orbital ordering of d{sub x2−y2} orbital at all Fe sites, whereas A-type antiferro-orbital ordering at V sites where one 3d electron occupies d{sub xy} orbital at every V site and another electron occupies either 1/√2 (d{sub xz} + d{sub yz}) or 1/√2 (d{sub xz} - d{sub yz}) orbital alternatively along c axis. Insulating nature and the orbital ordering of this compound are found to be correlation driven while the effect of spin-orbit interaction on orbital ordering is not significant.
- OSTI ID:
- 22608748
- Journal Information:
- AIP Conference Proceedings, Vol. 1731, Issue 1; Conference: DAE solid state physics symposium 2015, Uttar Pradesh (India), 21-25 Dec 2015; Other Information: (c) 2016 Author(s); Country of input: International Atomic Energy Agency (IAEA); ISSN 0094-243X
- Country of Publication:
- United States
- Language:
- English
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