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Title: Ferro and antiferro orbital ordering in Fe0.5Mn0.5V2O4
Authors: Dey D.
Maitra, Tulika
Taraphder A.
Chitra R.
Bhattacharya S.
Sahoo N.K.
Published in: Proceedings of AIP Conference
Abstract: Using density functional theory calculations, we have investigated the orbital ordering in Fe0.5Mn0.5V2O4 where Fe and V sites are orbitally active. Our first principles study within GGA+U and GGA+U+SO shows ferro-orbital ordering of dx2-y2 orbital at all Fe sites, whereas A-type antiferro-orbital ordering at V sites where one 3d electron occupies dxy orbital at every V site and another electron occupies either 1/v2 (dxz + dyz) or 1/v2 (dxz - dyz) 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. © 2016 Author(s).
Citation: Proceedings of AIP Conference, (2016)
Issue Date: 2016
Publisher: American Institute of Physics Inc.
Keywords: Correlation
Orbital order
Vanadium spinel
ISBN: 9.78074E+12
ISSN: 0094243X
Author Scopus IDs: 57189329600
Author Affiliations: Dey, D., Department of Physics, Indian Institute of Technology, Kharagpur, 721302, India
Maitra, T., Department of Physics, Indian Institute of Technology, Roorkee, 247667, India
Taraphder, A., Department of Physics, Indian Institute of Technology, Kharagpur, 721302, India
Appears in Collections:Conference Publications [PH]

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