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陈晶晶,惠 群,邵栋元,李 孝,贾镇源,王培达,李春梅,程南璞.Lu2O3电子结构及物理性质的第一性原理研究[J].稀有金属材料与工程(英文),2018,47(1):242~248.[Chen Jingjing,Hui Qun,Shao Dongyuan,Li Xiao,Jia Zhenyuan,Wang Peida,Li Chunmei,Cheng Nanpu.Electronic Structure and Physical properties of Lu2O3: A First Principles Study[J].Rare Metal Materials and Engineering,2018,47(1):242~248.]
Electronic Structure and Physical properties of Lu2O3: A First Principles Study
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Received:November 18, 2015  Revised:August 21, 2016
Key words: First-principles  Lu2O3  Physical properties
Foundation item:国家自然科学基金资助(项目号51171156);中央高校基本科研业务费专项资金(XDJK2010C008)
Author NameAffiliationE-mail
Chen Jingjing Southwest University cjj911016@email.swu.edu.cn 
Hui Qun Southwest University qhui01@swu.edu.cn 
Shao Dongyuan Southwest University sdy1988719@swu.edu.cn 
Li Xiao Southwest University lx123ppp@swu.edu.cn 
Jia Zhenyuan Southwest University jiazhenyuan@swu.edu.cn 
Wang Peida Southwest University pokm9000@swu.edu.cn 
Li Chunmei Southwest University lcm1998@swu.edu.cn 
Cheng Nanpu Southwest University cheng_np@swu.edu.cn 
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      The hexagonal, monoclinic and cubic structures of Lu2O3are studied by the plane wave pseudopotential method based on the first-principles density functional theory. The calculated binding energies reveal that the C-type cubic structure of Lu2O3is the most stable. The mechanical properties show that the cubic Lu2O3exhibits good ductility and elastic anisotropy. Lu2O3is thermodynamically stable. The electronic calculations show the cubic Lu2O3 has a direct bandgap. The electrons situated in the bottom of the valance band have the small effective mass and the high degree of nonlocalization. And the electrons transitions between the top of the conduction band and the bottom of the valance band primarily derive from Lu-4f and O-2p states. It forms the covalent bonding of Lu–O by the strong orbital hybridization of 5d orbital of Lu atom and 2p orbital of O atom. The maximal optical reflectivity of the cubic Lu2O3 is 0.36 and the optical absorption ability of the cubic Lu2O3 is strong in the energy from 3 to 10 eV. Lu2O3isa fine optical insulator which has the novel optical properties owning to its perfect transparency in the visibleSandSnearSinfraredSwavelength regions.