密度泛函理论研究八水合碳酸铈晶胞的计算方法  

Study on the Calculation of Crystal Cell of Cerium Carbonate Based on Density Functional Theory

作　　者：刘鹏 胡艳宏[1,2,3] 唐茂[1,2,3] 孙德贇 胡泽 柳召刚 吴锦绣 LIU Peng;HU Yan-hong;TANG Mao;SUN De-yun;HU ze;LIU Zhao-gang;WU Jin-xiu(School of Materials and Metallurgy,Inner Mongolia University of Science and Technology,Baotou 014010,China;Key Laboratory of Rare Earth Hydrometallurgy and Light Rare Earth Application,Inner Mongolia Autonomous Region,Baotou 014010,China;Key Laboratory of Green Extraction and Eficient Utilization of Light Rare Earth Resources,Ministry of Education,Baotou 014010,China)

机构地区：[1]内蒙古科技大学材料与冶金学院,内蒙古包头014010 [2]内蒙古自治区稀土湿冶金与轻稀土应用重点实验室,内蒙古包头014010 [3]轻稀土资源绿色提取与高效利用教育部重点实验室,内蒙古包头014010

出　　处：《稀土》2022年第5期50-57,共8页Chinese Rare Earths

基　　金：国家自然科学基金项目(21666029);内蒙古自然科学基金重大项目(2016MS0223);教育部创新团队项目(IPT1065);内蒙自治区科技重大专项(2019ZD023);草原英才个人培养项目(2016MS0223)。

摘　　要：使用Vienna从头算模拟程序包VASP代码,采用广义梯度近似(GGA)方法执行密度泛函(DFT)计算。赝势上使用PBE、PBEsol、PW91泛函对晶胞结构进行优化,计算电子态密度(DOS)和分波态密度(PDOS);利用平面波的截断能(ENCUT)、布里渊区的K点取值及费米能级附近的分数占据轨道SIGMA值进行了收敛性测试,找到适合计算Ce2(CO_(3))3·8H2O的相关计算参数。The density functional(DFT) calculation is performed by using the Vienna ab initio simulation package VASP code and the generalized gradient(GGA) approximation method. On the pseudopotential, functional PBE, pbesol and PW91 were used to optimize the cell structure, and the electronic density of states(DOS) and partial wave density of states(PDOS) were calculated;The convergence is tested by using the truncation energy of plane wave(ENCUT), the value of Kpoint in Brillouin region and the Sigma value of fractional occupied orbit near Fermi level, and the relevant calculation parameters suitable for calculation are found.

关 键 词：密度泛函 费米能级 贋势 平面波的截断能 

分 类 号：O647.1[理学—物理化学] O641.3[理学—化学]