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Emergence of quantu...
Emergence of quantum critical charge and spin-state fluctuations near the pressure-induced Mott transition in MnO, FeO, CoO, and NiO
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- Leonov, I (författare)
- Inst Met Phys, Russia; Ural Fed Univ, Russia; Natl Univ Sci and Technol MISIS, Russia
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- Shorikov, A. O. (författare)
- Inst Met Phys, Russia; Ural Fed Univ, Russia
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- Anisimov, V. I (författare)
- Inst Met Phys, Russia; Ural Fed Univ, Russia
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- Abrikosov, Igor (författare)
- Linköpings universitet,Teoretisk Fysik,Tekniska fakulteten,Natl Univ Sci and Technol MISIS, Russia
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(creator_code:org_t)
- AMER PHYSICAL SOC, 2020
- 2020
- Engelska.
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Ingår i: Physical Review B. - : AMER PHYSICAL SOC. - 2469-9950 .- 2469-9969. ; 101:24
- Relaterad länk:
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https://liu.diva-por... (primary) (Raw object)
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https://urn.kb.se/re...
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https://doi.org/10.1...
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Abstract
Ämnesord
Stäng
- We perform a comprehensive theoretical study of the pressure-induced evolution of the electronic structure, magnetic state, and phase stability of the late transition metal monoxides MnO, FeO, CoO, and NiO using a fully charge self-consistent DFT-Pdynamical mean-field theory method. Our results reveal that the pressure-induced Mott insulator-to-metal phase transition in MnO-NiO is accompanied by a simultaneous collapse of local magnetic moments and lattice volume, implying a complex interplay between chemical bonding and electronic correlations. We compute the pressure-induced evolution of relative weights of the different valence states and spin-state configurations. Employing the concept of fluctuating valence in a correlated solid, we demonstrate that in MnO, FeO, and CoO a Mott insulator-metal transition and collapse of the local moments is accompanied by a sharp crossover of the spin-state and valence configurations. Our microscopic explanation of the magnetic collapse differs from the accepted picture and points out a remarkable dynamical coexistence (frustration) of the high-, intermediate-, and low-spin states. In particular, in MnO, the magnetic collapse is found to be driven by the appearance of the intermediate-spin state (IS), competing with the low-spin (LS) state; in FeO, we observe a conventional high-spin to low-spin (HS-LS) crossover. Most interestingly, in CoO, we obtain a remarkable (dynamical) coexistence of the HS and LS states, i.e., a HS-LS frustration, up to high pressure. Our results demonstrate the importance of quantum fluctuations of the valence and spin states for the understanding of quantum criticality of the Mott transitions.
Ämnesord
- NATURVETENSKAP -- Fysik -- Den kondenserade materiens fysik (hsv//swe)
- NATURAL SCIENCES -- Physical Sciences -- Condensed Matter Physics (hsv//eng)
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