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Title: Orbital ordering in Fe1-xMnx V2 O4: A first-principles study
Authors: Dey D.
Maitra, Tulika
Taraphder A.
Published in: Physical Review B
Abstract: Long-range orbital order has been investigated in Fe1-xMnxV2O4 as a function of doping (x) using first-principles density functional theory calculations including the effects of Coulomb correlation and spin-orbit interaction within GGA+U and GGA+U+SO approximations. Through a detailed analysis of corresponding Wannier orbital projections of the vanadium d bands, we have clearly established that for x≤0.6, the orbital order at V sites consists of a linear superposition of dxz and dyz orbitals of the type dxz±dyz. Within each ab plane a ferro-orbital ordering of either dxz+dyz or dxz-dyz is observed which alternates in successive ab planes along the c direction. On the contrary, for x>0.6, it is the dxz or dyz orbital that orders at V sites in successive ab planes along c direction (so-called A-type ordering). At Fe sites, we observe an orbital ordering of dx2-y2 orbitals for x≤0.6 and dz2 orbitals for x>0.6. The effect of spin-orbit interaction on orbital ordering is found to be not significant in the entire range of doping studied. © 2016 American Physical Society.
Citation: Physical Review B (2016), 93(19): -
Issue Date: 2016
Publisher: American Physical Society
ISSN: 24699950
Author Scopus IDs: 57189329600
Author Affiliations: Dey, D., Department of Physics, Indian Institute of Technology Kharagpur, Kharagpur, 721302, India
Maitra, T., Department of Physics, Indian Institute of Technology Roorkee, Roorkee, 247667, India
Taraphder, A., Department of Physics, Indian Institute of Technology Kharagpur, Kharagpur, 721302, India, Centre for Theoretical Studies, Indian Institute of Technology Kharagpur, Kharagpur, 721302, India
Funding Details: Authors acknowledge D. Choudhury for useful discussions on experimental data in these systems. D.D. acknowledges Department of Science and Technology (DST) (India) INSPIRE for a research fellowship. T.M. acknowledges Council of Scientific and Industrial Research (CSIR) (India) for funding under the Project Grant No. 03(1212)/12/EMR-II
Appears in Collections:Journal Publications [PH]

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