锡硫化合物第一性原理研究  

Study of first-principles of Sn-S compounds

作　　者：彭跃华[1] 

机构地区：[1]湖南师范大学物理与信息科学学院,湖南长沙410081

出　　处：《湖南文理学院学报（自然科学版）》2013年第3期25-28,共4页Journal of Hunan University of Arts and Science(Science and Technology)

基　　金：湖南师范大学青年科学基金项目(11102);湖南省教育厅资助科研项目(12C0191)

摘　　要：为了解锡硫化合物的性质,对Sn-S体系中化合物进行了第一性原理研究,优化了Sn-S体系中化合物的结构.研究表明计算时采用局域密度近似(LDA)比广义梯度近似(GGA)能更好地描述该体系的交换-相关能,从而在对该体系进行进一步研究时,采用LDA进行计算能得到更好的优化结果.计算所获得该体系化合物形成能及结合能的计算结果显示,在形成化合物过程中SnS2优先于Sn2S3形成.In order to understand the properties of Sn-S compounds and optimize the structure of the Sn-S compounds, compounds of Sn-S system have been studied by the first-principles. The result shows that LDA was better to describe exchange-correlation energy of this system than GGA, which in the system for further study, using LDA calculated can get better optimization results. As shown in calculation results for the system compounds formation energy and binding energy, SnS2 was preferential formation to Sn2S3 in the process of compounds formation.

关 键 词：锡硫体系 密度泛函理论 第一性原理 交换 相关能 

分 类 号：O561[理学—原子与分子物理]