Role of temperature and Coulomb correlation in the stabilization of the CsCl-type phase in FeS under pressure

Alexey O. Shorikov, Valery V. Roizen, Artem R. Oganov, Vladimir I. Anisimov

Research output: Contribution to journalArticlepeer-review

7 Citations (Scopus)

Abstract

The iron-sulfur system is important for planetary interiors and is intensely studied, particularly for better understanding of the cores of the Earth and of terrestrial planets. Yet, there is a paradox about high-pressure stability of FeS: ab initio global optimization (at DFT level) predicts a Pmmn phase (with a distorted rocksalt structure) to be stable at pressures above ∼120 GPa, which has not yet been observed in the experiments, which instead revealed a CsCl-type phase which, according to density functional calculations, should not be stable. Using quasiharmonic free energy calculations and dynamical mean-field theory, we show that this apparent discrepancy is removed by proper account of electron correlations and entropic effects.

Original languageEnglish
Article number094112
JournalPhysical Review B
Volume98
Issue number9
DOIs
Publication statusPublished - 25 Sep 2018

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