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arXiv · 1411.5520

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

N. A. Skorikov·A. O. Shorikov·S. L. Skornyakov·M. A. Korotin
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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.

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N. A. Skorikov, A. O. Shorikov, S. L. Skornyakov, M. A. Korotin. 2014-11-20. Pressure-induced spin transition of Fe$^{2+}$ ion in ferropericlase from Dynamical Mean-Field Theory. https://arxiv.org/abs/1411.5520

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