First-principles calculation of structural and electronic properties of pyrochlore Lu_2Sn_2O_7

作     者：Chen Zhong-Jun Chen Tai-Hong 陈中钧;陈太红

作者机构：Department of Applied PhysicsUniversity of Electronic Science and Technology of ChinaChengdu 610054China College of Physical and Electronic InformationChina West Normal UniversityNanchong 637002China 

出 版 物：《Chinese Physics B》 (中国物理B（英文版）)

年 卷 期：2012年第21卷第2期

页      面：457-460页

核心收录：

学科分类：07[理学] 070205[理学-凝聚态物理] 0702[理学-物理学] 

基　　金：supported by the Scientific Research Foundation of the Education Bureau of Sichuan Province of China (Grant No.2010ZC119) 

主　　题：stannate pyrochlores density functional theory pseudopotential approach structureproperties 

摘      要：A Density functional theory method within generalized gradient approximation has been performed to obtain the static lattice parameters, oxygen positional parameter, bond length and bond angle and electronic properties of ideal Lu2Sn207 pyrochlore. The results are in excellent agreement with available experimental measurements. Density of states （DOS） of this compound was presented and analysed. We also notice the presence of the hybridization between oxygen and Lu metal. The band structure calculations show that the compound has direct band gap of 2.67 eV at the F point in the Brillouin zone and this indicates that the material has a semi-conducting feature.