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,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.]
Lu2O3电子结构及物理性质的第一性原理研究
投稿时间:2015-11-18  修订日期:2016-08-21
中文关键词:  第一性原理  Lu2O3  物理性质
基金项目: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)
中文摘要:
      基于密度泛函第一性原理平面波赝势方法对Lu2O3六方、单斜和立方三种结构进行计算。结合能结果表明C型Ia3立方结构最稳定。立方Lu2O3的力学、热力学、电子结构以及光学性质计算表明:Lu2O3有良好的韧性和弹性各向异性特征;热力学稳定性较好;Lu2O3为直接带隙,位于导带底的电子有效质量小,非局域程度高;价带顶到导带底跃迁主要源于Lu-4f和O-2p电子。Lu原子5d轨道和O原子2p轨道的强烈杂化形成Lu–O共价键;Lu2O3最大光反射率为0.36,在3~10eV能量范围内其光吸收能力较强,近红外线和可见光范围内有优异透光性能,是良好光绝缘性材料。
Electronic Structure and Physical properties of Lu2O3: A First Principles Study
英文关键词:First-principles  Lu2O3  Physical properties
英文摘要:
      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.
作者单位E-mail
陈晶晶 西南大学 cjj911016@email.swu.edu.cn 
惠 群 西南大学 qhui01@swu.edu.cn 
邵栋元 西南大学 sdy1988719@swu.edu.cn 
李 孝 西南大学 lx123ppp@swu.edu.cn 
贾镇源 西南大学 jiazhenyuan@swu.edu.cn 
王培达 西南大学 pokm9000@swu.edu.cn 
李春梅 西南大学 lcm1998@swu.edu.cn 
程南璞 西南大学 cheng_np@swu.edu.cn 
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