Pressure-induced spin transition of Fe²⁺ ion in ferropericlase from Dynamical Mean-Field Theory

2014/11/20 by N. A. Skorikov, A. O. Shorikov, Skorikov, N. A. +6
Biochemistry, Genetics and Molecular Biology · Physics and Astronomy · #FOS: Physical sciences #Geomagnetism and Paleomagnetism Studies #Materials Science (cond-mat.mtrl-sci) #cond-mat.mtrl-sci

paper · pdf · doi:10.48550/arxiv.1411.5520

arxiv created 2014/11/20 · openalex publication_date 2014/11/20 · arxiv updated 2014/11/21 · openalex created_date 2016/06/24 · openalex updated_date 2026/07/28

Abstract

The results of magnetic and spectral properties calculation for paramagnetic phase of ferropericlase (Fe_1/4Mg_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_1/4Mg_3/4)O as insulator with Fe 3d-shell in high-spin state. Experimentally observed high-spin to low-spin transition of Fe²⁺ ion at high pressure is successfully reproduced in calculations. Our results indicate the absence of metal-insulator transition up to the pressure 107~GPa.

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