Pressure-induced spin transition of Fe$^{2+}$ ion in ferropericlase from Dynamical Mean-Field Theory

TL;DR

This study uses LDA+DMFT calculations to investigate the magnetic and spectral properties of ferropericlase, successfully reproducing the high-spin to low-spin transition of Fe$^{2+}$ ions under high pressure without observing a metal-insulator transition up to 107 GPa.

Contribution

First application of LDA+DMFT to model pressure-induced spin transition in ferropericlase, accurately reproducing experimental high-spin to low-spin transition.

Findings

High-spin to low-spin transition occurs at high pressure.

No metal-insulator transition observed up to 107 GPa.

Ferropericlase remains insulating under high pressure.

Abstract

The results of magnetic and spectral properties calculation for paramagnetic phase of ferropericlase (Fe$_{1/4}$Mg$_{3/4}$)O at ambient and high pressures are reported. Calculations were performed by combined Local Density Approximation + Dynamical Mean-Field Theory method (LDA+DMFT). At ambient pressure calculation gave (Fe$_{1/4}$Mg$_{3/4}$)O as insulator with Fe 3$d$-shell in high-spin state. Experimentally observed high-spin to low-spin transition of Fe$^{2+}$ ion at high pressure is successfully reproduced in calculations. Our results indicate the absence of metal-insulator transition up to the pressure 107~GPa.