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arXiv · 1007.4650

Orbital Selective Pressure-Driven Metal-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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Abstract

In this Letter we report the first 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 (HP). At ambient pressure (AP) calculation gave FeO as a Mott insulator with Fe 3$d$-shell in high-spin state. Calculated spectral functions are in a good agreement with experimental PES and IPES data. Experimentally observed metal-insulator transition at high pressure is successfully reproduced in calculations. In contrast to MnO and Fe$_2$O$_3$ ($d^5$ configuration) where metal-insulator transition is accompanied by high-spin to low-spin transition, in FeO ($d^6$ configuration) average value of magnetic moment $\sqrt{<μ_z^2>}$ is nearly the same in the insulating phase at AP and metallic phase at HP in agreement with X-Ray spectroscopy data (Phys. Rev. Lett. {\bf83}, 4101 (1999)). The metal-insulator transition is orbital selective with only $t_{2g}$ orbitals demonstrating spectral function typical for strongly correlated metal (well pronounced Hubbard bands and narrow quasiparticle peak) while $e_g$ states remain insulating.

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A. ~O. ~Shorikov, Z. ~V. ~Pchelkina, V. ~I. ~Anisimov, S. ~L. ~Skornyakov, M. ~A. ~Korotin. 2010-07-27. Orbital Selective Pressure-Driven Metal-Insulator Transition in FeO from Dynamical Mean-Field Theory. https://doi.org/10.1103/physrevb.82.195101

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