Magnetic collapse and the behavior of transition metal oxides at high pressure

I. Leonov, L. Pourovskii, A. Georges, and I. A. Abrikosov
Phys. Rev. B 94, 155135 – Published 20 October 2016

Abstract

We report a detail theoretical study of the electronic structure and phase stability of transition metal oxides MnO, FeO, CoO, and NiO in their paramagnetic cubic B1 structure by employing dynamical mean-field theory of correlated electrons combined with ab initio band-structure methods. Our calculations reveal that under pressure these materials exhibit a Mott insulator-metal transition (IMT) which is accompanied by a simultaneous collapse of local magnetic moments and lattice volume, implying a complex interplay between chemical bonding and electronic correlations. Moreover, our results for the transition pressure show a monotonous decrease from 145 to 40 GPa, upon moving from MnO to CoO. In contrast to that, in NiO, magnetic collapse is found to occur at a remarkably higher pressure of 429 GPa. We provide a unified picture of such a behavior and suggest that it is primarily a localized to itinerant moment behavior transition at the IMT that gives rise to magnetic collapse in transition metal oxides.

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  • Received 1 August 2016
  • Revised 12 September 2016

DOI:https://doi.org/10.1103/PhysRevB.94.155135

©2016 American Physical Society

Physics Subject Headings (PhySH)

Condensed Matter, Materials & Applied Physics

Authors & Affiliations

I. Leonov1,2, L. Pourovskii2,3,4, A. Georges3,4,5, and I. A. Abrikosov2,6

  • 1Theoretical Physics III, Center for Electronic Correlations and Magnetism, Institute of Physics, University of Augsburg, D-86135 Augsburg, Germany
  • 2Materials Modeling and Development Laboratory, National University of Science and Technology “MISIS”, Moscow 119049, Russia
  • 3Centre de Physique Théorique, École Polytechnique, CNRS, Université Paris-Saclay, F-91128 Palaiseau, France
  • 4Collège de France, 11 place Marcelin Berthelot, F-75005 Paris, France
  • 5DQMP, Université de Genève, 24 quai Ernest Ansermet, CH-1211 Genève, Switzerland
  • 6Department of Physics, Chemistry and Biology (IFM), Linköping University, SE-58183 Linköping, Sweden

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Issue

Vol. 94, Iss. 15 — 15 October 2016

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