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

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.

6 pages, 3 figures

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Cited by in corpus (19)

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• Ab Initio Full Cell GW+DMFT for Correlated Materials
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• Emergence of quantum critical charge and spin-state fluctuations near the pressure-induced Mott transition in MnO, FeO, CoO, and NiO
• Effect of epitaxial strain on the electronic structure and magnetic correlations in infinite-layer (Nd,Sr)NiO${}_2$
• Electronic correlations at paramagnetic $(001)$ and $(110)$ NiO surfaces: Charge-transfer and Mott-Hubbard-type gaps at the surface and subsurface of $(110)$ NiO
• Spin-density, charge- and bond-disproportionation wave instability in hole-doped infinite-layer $R$NiO${}_2$
• Bypassing the computational bottleneck of quantum-embedding theories for strong electron correlations with machine learning
• Photoemission spectrum in paramagnetic FeO under pressure: towards an \textit{ab-initio} description
• Charge disproportionation and site-selective local magnetic moments in the post-perovskite-type Fe${}_2$O${}_3$ under ultra-high pressures
• Correlation strength, orbital-selective incoherence, and local moments formation in the magnetic MAX-phase Mn${}_2$GaC
• Metal-insulator transition and local-moment collapse in negative charge-transfer CaFeO${}_3$ under pressure
• Phase transitions and spin-state of iron in FeO at the conditions of Earth's deep interior
• Electronic correlations and long-range magnetic ordering in NiO tuned by pressure
• Orbital-selective coherence-incoherence crossover and metal-insulator transition in Cu-doped NaFeAs
• Charge self-consistent density functional theory plus ghost rotationally-invariant slave-boson theory for correlated materials
• Linear Foundation Model for Quantum Embedding: Data-Driven Compression of the Ghost Gutzwiller Variational Space
• Interplay of electronic correlations and chemical bonding in FeN${}_2$ under pressure