The calculated magnetic, electronic and thermodynamic properties of Ce3Co29Si4B10 compound

被引：1
作者：
Huo, Jin-Rong [1 ]
Wang, Xiao-Xu [1 ,2 ]
Hu, Yao-Wen [3 ]
Zhang, Guo-Hua [1 ]
Cheng, Hai-Xia [1 ]
Li, Lu [1 ]
Qian, Ping [1 ]
机构：
[1] Beijing Univ Sci & Technol, Inst Appl Phys, Beijing 100083, Peoples R China
[2] Beijing Comp Ctr, Cloud Comp Dept, Beijing 100084, Peoples R China
[3] Tsinghua Univ, Dept Phys, Beijing 100084, Peoples R China
来源：
JOURNAL OF SOLID STATE CHEMISTRY | 2016年 / 237卷
基金：
中国国家自然科学基金;
关键词：
Rare-earth compound; Magnetic properties; Electronic structure; Thermodynamic properties; SITE PREFERENCE; LATTICE-VIBRATIONS; R3CO29SI4B10; MOBIUS; RU; GD; CO; CR; TI;
D O I：
10.1016/j.jssc.2016.02.013
中图分类号：
O61 [无机化学];
学科分类号：
070301 ; 081704 ;
摘要：
The magnetic moment, lattice parameter and atom fraction coordinates for Ce3Co29Si4B10 are calculated by the first-principles GGA+U method, and the results indicate that the calculated and experimental values are basically accordant when U=2.6 eV. We study the interaction effect and orbital hybridization between Co and Ce atoms. The projected density of states at U=2.6 eV which provided by Co-2c, Ce-2b and Ce-4d sites are contrasted with else U values. Meanwhile the electron density of states for different sites and the distance between various atoms are exhibited. In addition, the thermodynamic properties of Ce3Co29Si4B10 are evaluated by using a series of interatomic pair potentials. (C) 2016 Elsevier Inc. All rights reserved.
引用
收藏
页码：174 / 182
页数：9
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