Orbital-selective pressure-driven metal to insulator transition in FeO from dynamical mean-field theory

A. O. Shorikov, Z. V. Pchelkina, V. I. Anisimov, S. L. Skornyakov, M. A. Korotin

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47 Citations (Scopus)

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.

Original languageEnglish
Article number195101
JournalPhysical Review B - Condensed Matter and Materials Physics
Volume82
Issue number19
DOIs
Publication statusPublished - 1 Nov 2010
Externally publishedYes

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