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Title: Proposed orbital ordering in MnV2O4 from first-principles calculations
Authors: Sarkar S.
Maitra, Tulika
Valentí R.
Saha-Dasgupta T.
Published in: Physical Review Letters
Abstract: Based on density functional calculations, we propose a possible orbital ordering in MnV2O4 which consists of orbital chains running along crystallographic a and b directions with orbitals rotated alternatively by about 45° within each chain. We show that the consideration of correlation effects as implemented in the local spin density approximation +U approach is crucial for a correct description of the space group symmetry. This implies that the correlation-driven orbital ordering has a strong influence on the structural transitions in this system. Inclusion of spin-orbit effects does not seem to influence the orbital ordering pattern. We further find that the proposed orbital arrangement favors a noncollinear magnetic ordering of V spins, as observed experimentally. Exchange couplings among V spins are also calculated and discussed. © 2009 The American Physical Society.
Citation: Physical Review Letters (2009), 102(21): -
Issue Date: 2009
ISSN: 319007
Author Scopus IDs: 55205866100
Author Affiliations: Sarkar, S., S.N. Bose National Centre for Basic Sciences, Kolkata, India
Maitra, T., Department of Physics, Indian Institute of Technology, Roorkee, India
Valentí, R., Institut für Theoretische Physik, J.W. Goethe Universität, Frankfurt, Germany
Saha-Dasgupta, T., S.N. Bose National Centre for Basic Sciences, Kolkata, India
Corresponding Author: Sarkar, S.; S.N. Bose National Centre for Basic Sciences, Kolkata, India
Appears in Collections:Journal Publications [PH]

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