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arXiv · 1607.08261

Magnetic Collapse and the Behavior of Transition Metal Oxides at High Pressure

I. Leonov·L. Pourovskii·A. Georges·I. A. Abrikosov
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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 \emph{ab initio} band structure methods (DFT+DMFT). 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 GPa to 40 GPa, upon moving from MnO to CoO. In contrast to that, in NiO, magnetic collapse is found to occur at remarkably higher pressure of ~ 429 GPa. We provide a unified picture of such a behavior and suggest that it is primary a localized to itinerant moment behavior transition at the IMT that gives rise to magnetic collapse in transition metal oxides.

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I. Leonov, L. Pourovskii, A. Georges, I. A. Abrikosov. 2016-07-27. Magnetic Collapse and the Behavior of Transition Metal Oxides at High Pressure. https://doi.org/10.1103/physrevb.94.155135

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