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

doi:10.1088/1674-1056/ad3ef6

Abstract Mn$_{3}$TeO$_{6}$ (MTO) has been experimentally found to adopt a $P2_1/n$ structure under high pressure, which exhibits a significantly smaller band gap compared to the atmospheric $R\bar{3}$ 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 $R\bar{3}$ and $P2_1/n$ phases of MTO are antiferromagnetic at zero temperature. The $R\bar{3}$ phase transforms to the $P2_1/n$ phase at 7.58 GPa, accompanied by a considerable volume collapse of about 6.47%. Employing the accurate method that combines DFT$+U$ and GW, the calculated band gap of $R\bar{3}$ phase at zero pressure is very close to the experimental values, while that of the $P2_1/n$ 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 $P2_1/n$ phase instead of the Kubelka-Munk plot for the direct band gap. Furthermore, our study reveals that the transition from the $R\bar{3}$ phase to the $P2_1/n$ phase is accompanied by a slight reduction in the band gap.

Keywords: magnetism phase transition band gap high pressure

Received: 04 January 2024
Revised: 04 April 2024
Accepted manuscript online: 16 April 2024

PACS:	61.50.Ks	(Crystallographic aspects of phase transformations; pressure effects)
	71.20.Nr	(Semiconductor compounds)
	75.50.Pp	(Magnetic semiconductors)

Fund: Project supported by National Key Research and Development Program of China (Grant No. 2021YFB3802300), the Natural Science Foundation of China Academy of Engineering Physics (Grant Nos. U1730248 and U1830101), and the National Natural Science Foundation of China (Grant Nos. 12202418, 11872056, 11904282, 12074274, and 12174356).

Corresponding Authors: Xiang-Rong Chen, Hua-Yun Geng
E-mail: xrchen@scu.edu.cn;s102genghy@caep.cn

Cite this article:

Xiao-Long Pan(潘小龙), Hao Wang(王豪), Lei Liu(柳雷), Xiang-Rong Chen(陈向荣), and Hua-Yun Geng(耿华运) First-principles study of structural and electronic properties of multiferroic oxide Mn₃TeO₆ under high pressure 2024 Chin. Phys. B 33 076102

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

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