Proposed orbital ordering in MnV2O4 from first-principles calculations

Sarkar, S. ; Maitra, T. ; Valenti, Roser ; Saha-Dasgupta, T. (2009) Proposed orbital ordering in MnV2O4 from first-principles calculations Physical Review Letters, 102 (21). 216405_1-216405_4. ISSN 0031-9007

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Official URL: http://prl.aps.org/abstract/PRL/v102/i21/e216405

Related URL: http://dx.doi.org/10.1103/PhysRevLett.102.216405

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.

Item Type:Article
Source:Copyright of this article belongs to The American Physical Society.
ID Code:65081
Deposited On:15 Oct 2011 12:01
Last Modified:15 Oct 2011 12:01

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