First-principles study of structural and electronic properties of multiferroic oxide Mn_(3)TeO_(6) under high pressure  

作　　者：潘小龙 王豪 柳雷 陈向荣 耿华运 Xiao-Long Pan;Hao Wang;Lei Liu;Xiang-Rong Chen;Hua-Yun Geng(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)

机构地区：[1]College of Physics,Sichuan University,Chengdu 610065,China [2]National Key Laboratory of Shock Wave and Detonation Physics,Institute of Fluid Physics,China Academy of Engineering Physics,Mianyang 621900,China [3]HEDPS,Center for Applied Physics and Technology,and College of Engineering,Peking University,Beijing 100871,China

出　　处：《Chinese Physics B》2024年第7期448-454,共7页中国物理B（英文版）

基　　金：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);the National Natural Science Foundation of China(Grant Nos.12202418,11872056,11904282,12074274,and 12174356)。

摘　　要：Mn_(3)TeO_(6)(MTO) has been experimentally found to adopt a P2_(1)/In structure under high pressure,which exhibits a significantly smaller band gap compared to the atmospheric R3 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 R3 and P2_(1)/n phases of MTO are antiferromagnetic at zero temperature.The R3 phase transforms to the P2_(1)/n phase at 7.5 8 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 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 R3 phase to the P2_(1)/n phase is accompanied by a slight reduction in the band gap.

关 键 词：MAGNETISM phase transition band gap high pressure 

分 类 号：O469[理学—凝聚态物理]