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

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

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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.

magnetismphase transitionband gaphigh pressure

潘小龙、王豪、柳雷、陈向荣、耿华运

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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

HEDPS,Center for Applied Physics and Technology,and College of Engineering,Peking University,Beijing 100871,China

National Key Research and Development Program of ChinaNatural Science Foundation of China Academy of Engineering PhysicsNatural Science Foundation of China Academy of Engineering PhysicsNational Natural Science Foundation of ChinaNational Natural Science Foundation of ChinaNational Natural Science Foundation of ChinaNational Natural Science Foundation of ChinaNational Natural Science Foundation of China

2021YFB3802300U1730248U18301011220241811872056119042821207427412174356

2024

10.1088/1674-1056/ad3ef6

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
年,卷(期)：2024.33(7)
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