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Title: Orbital-Selective Pressure-Driven Metal to Insulator Transition in FeO from Dynamical Mean-Field Theory
Authors: Shorikov, A. O.
Pchelkina, Z. V.
Anisimov, V. I.
Skornyakov, S. L.
Korotin, M. A.
Issue Date: 2010
Publisher: American Physical Society (APS)
Citation: Orbital-Selective Pressure-Driven Metal to Insulator Transition in FeO from Dynamical Mean-Field Theory / A. O. Shorikov, Z. V. Pchelkina, V. I. Anisimov et al. // Physical Review B - Condensed Matter and Materials Physics. — 2010. — Vol. 82. — Iss. 19. — 195101.
Abstract: In this work we report the LDA+DMFT (method combining local-density approximation with dynamical mean-field theory) results of magnetic and spectral properties calculation for paramagnetic phases of FeO at ambient and high pressures (HPs). At ambient-pressure (AP) calculation gave FeO as a Mott insulator with Fe3d shell in high-spin state. Calculated spectral functions are in a good agreement with experimental photoemission spectroscopy and IPES data. Experimentally observed metal-insulator transition at high pressure is successfully reproduced in calculations. In contrast to MnO and Fe2 O3 (d5 configuration) where metal-insulator transition is accompanied by high-spin to low-spin transition, in FeO (d6 configuration) average value of magnetic moment √ μz2 is nearly the same in the insulating phase at AP and metallic phase at HP in agreement with x-ray spectroscopy data. The metal-insulator transition is orbital selective with only t2g orbitals demonstrating spectral function typical for strongly correlated metal (well pronounced Hubbard bands and narrow quasiparticle peak) while e g states remain insulating. © 2010 The American Physical Society.
Access: info:eu-repo/semantics/openAccess
SCOPUS ID: 78649734542
PURE ID: 8263293
ISSN: 1098-0121
metadata.dc.description.sponsorship: The authors thank J. Kuneš for providing DMFT computer code used in our calculations, P. Werner for the CTQMC impurity solver. This work was supported by the Russian Foundation for Basic Research (Projects No. 10-02-00046-a, No. 09-02-00431-a, No. 10-02-96011 ural, and No. 10-02-00546-a), the Dynasty Foundation, the fund of the President of the Russian Federation for the support of scientific schools under Grant No. NSH 1941.2008.2, the Programs of the Russian Academy of Science Presidium “Quantum microphysics of condensed matter” N7 and “Strongly compressed materials,” Russian Federal Agency for Science and Innovations under Projects No. 02.740.11.0217 and No. MK-3758.2010.2.
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