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

页码：174 / 182

页数：9

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