Ferro and antiferro orbital ordering in Fe{sub 0.5}Mn{sub 0.5}V{sub 2}O{sub 4}

Journal Article · Mon May 23 04:00:00 EDT 2016 · AIP Conference Proceedings

DOI:https://doi.org/10.1063/1.4947987· OSTI ID:22608748

Dey, Dibyendu; Taraphder, A. ^[1]; Maitra, T. ^[2]

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1. Department of Physics, Indian Institute of Technology, Kharagpur 721302 (India)
2. 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, Journal Name: AIP Conference Proceedings Journal Issue: 1 Vol. 1731; ISSN APCPCS; ISSN 0094-243X
• Country of Publication: United States
• Language: English

Related Subjects

75 CONDENSED MATTER PHYSICS
SUPERCONDUCTIVITY AND SUPERFLUIDITY
COMPUTERIZED SIMULATION
CORRELATIONS
DENSITY FUNCTIONAL METHOD
IRON COMPOUNDS
L-S COUPLING
MANGANESE COMPOUNDS
ORBITS
SPIN
VANADATES