Journal
MATERIALS RESEARCH EXPRESS
Volume 4, Issue 3, Pages -Publisher
IOP Publishing Ltd
DOI: 10.1088/2053-1591/aa6296
Keywords
LDA plus DMFT; electronic structure; metal-insulator transitions; many-electron systems
Categories
Funding
- CNPq [307487/2014-8]
- DFG under the priority project and for a personal Heisenberg grant [SPP 1415]
- UK Research Council [EP/M50631X/1]
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We present a detailed study of correlation- and pressure-induced electronic reconstruction in hexagonal iron monosulfide, a system which is widely found in meteorites and one of the components of Earth's core. Based on a perusal of experimental data, we stress the importance of multi-orbital electron-electron interactions in concert with first-principles band structure calculations for a consistent understanding of its intrinsic Mott-Hubbard insulating state. We explain the anomalous nature of pressure-induced insulator-metal-insulator transition seen in experiment, showing that it is driven by dynamical spectral weight transfer in response to changes in the crystal-field splittings under pressure. As a byproduct of this analysis, we confirm that the electronic transitions observed in pristine FeS at moderated pressures are triggered by changes in the spin state which causes orbital-selective Kondo quasiparticle electronic reconstruction at low energies.
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