Two successive spin transitions in a wide range of pressure and coexistence of high- and low-spin states in clinoferrosilite FeSiO3

Alexey A. Dyachenko, Alexey O. Shorikov, Alexey V. Lukoyanov, Vladimir I. Anisimov

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10 Citations (Scopus)

Abstract

We present a theoretical study of spectral and magnetic properties of clinoferrosilite FeSiO3. Within the DFT+DMFT method combining local density approximation with dynamical mean-field theory FeSiO3 was investigated in a wide range of pressure and temperature including the lower Earth's mantle conditions. For clinoferrosilite, which crystallizes in a monoclinic crystal structure, we predict two high-spin to low-spin transitions under pressure in the Fe-3d shell with a crossover region at moderate temperatures, which becomes much broader at higher temperatures. An analysis of the Fe electronic configurations reveals that in clinoferrosilite the low- and high-spin states are predominantly involved and coexist in the spin crossover region, while a small amount of the intermediate spin states appears only at very high pressures and can be attributed to the distorted crystal structure of clinoferrosilite FeSiO3.

Original languageEnglish
Article number245121
JournalPhysical Review B
Volume93
Issue number24
DOIs
Publication statusPublished - 8 Jun 2016
Externally publishedYes

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