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arXiv · 2407.15150

First-principles study of structural and electronic properties of multiferroic oxide Mn3TeO6 under high pressure

Xiao-Long Pan·Hao Wang·Lei Liu·Xiang-Rong Chen·Hua Y. Geng
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Abstract

Mn3TeO6 (MTO) has been experimentally found to adopt a P21/n structure under high pressure, which exhibits a significantly smaller band gap compared to the atmospheric R-3 phase. In this study, we systematically investigate the magnetism, structural phase transition and electronic properties of MTO under high pressure through first-principles calculations. Both R-3 and P21/n phases of MTO are antiferromagnetic at zero temperature. The R-3 phase transforms to the P21/n phase at 7.58 GPa, accompanied by a considerable volume collapse of about 6.47%. Employing the accurate method that combines DFT+U and G0W0, the calculated band gap of R-3 phase at zero pressure is very close to the experimental values, while that of the P21/n phase is significantly overestimated. The main reason for this difference is that the experimental study incorrectly used the Kubelka-Munk plot for the indirect band gap to obtain the band gap of the P21/n phase instead of the Kubelka-Munk plot for the direct band gap. Furthermore, our study reveals that the transition from the R-3 phase to the P21/n phase is accompanied by a slight reduction in the band gap.

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Xiao-Long Pan, Hao Wang, Lei Liu, Xiang-Rong Chen, Hua Y. Geng. 2024-07-21. First-principles study of structural and electronic properties of multiferroic oxide Mn3TeO6 under high pressure. https://doi.org/10.1088/1674-1056/ad3ef6

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