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

潘小龙 ¹王豪 ²柳雷 ²陈向荣 ³耿华运⁴

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作者信息

1. College of Physics,Sichuan University,Chengdu 610065,China;National Key Laboratory of Shock Wave and Detonation Physics,Institute of Fluid Physics,China Academy of Engineering Physics,Mianyang 621900,China
2. National Key Laboratory of Shock Wave and Detonation Physics,Institute of Fluid Physics,China Academy of Engineering Physics,Mianyang 621900,China
3. College of Physics,Sichuan University,Chengdu 610065,China
4. National Key Laboratory of Shock Wave and Detonation Physics,Institute of Fluid Physics,China Academy of Engineering Physics,Mianyang 621900,China;HEDPS,Center for Applied Physics and Technology,and College of Engineering,Peking University,Beijing 100871,China
折叠

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 cal-culations.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 GW,the calculated band gap of R3 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 experi-mental 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.

Key words

magnetism/phase transition/band gap/high pressure

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基金项目

National Key Research and Development Program of China(2021YFB3802300)

Natural Science Foundation of China Academy of Engineering Physics(U1730248)

Natural Science Foundation of China Academy of Engineering Physics(U1830101)

National Natural Science Foundation of China(12202418)

National Natural Science Foundation of China(11872056)

National Natural Science Foundation of China(11904282)

National Natural Science Foundation of China(12074274)

National Natural Science Foundation of China(12174356)

出版年

2024

中国物理B(英文版)

中国物理学会和中国科学院物理研究所

中国物理B(英文版)

CSTPCDEI

影响因子：0.995

ISSN：1674-1056

参考文献量22

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