The Electronic, Magnetic, and Vibrational Properties of Ce3Co29Ge4B10

被引：0
|
作者：
Zhao, Liu-Tao [1 ]
Wang, Xiao-Xu [1 ]
Huo, Jin-Rong [2 ]
Cheng, Hai-Xia [2 ]
Xie, Jian-Qiao [1 ]
Li, Lu [2 ]
Liu, Ying [3 ]
机构：
[1] Beijing Comp Ctr, Beijing 100094, Peoples R China
[2] Beijing Univ Sci & Technol, Inst Appl Phys, Beijing 100083, Peoples R China
[3] Hebei Normal Univ, Dept Phys, Hebei Adv Thin Film Lab, Shijiazhuang 050024, Hebei, Peoples R China
来源：
PROCEEDINGS OF THE 5TH INTERNATIONAL CONFERENCE ON ELECTRICAL ENGINEERING AND AUTOMATIC CONTROL | 2016年 / 367卷
关键词：
Electronic properties; Magnetic properties; Interatomic potentials; Lattice vibration; SITE PREFERENCE; LATTICE-VIBRATIONS; METALS; RU;
D O I：
10.1007/978-3-662-48768-6_120
中图分类号：
TP [自动化技术、计算机技术];
学科分类号：
0812 ;
摘要：
We have studied the electronic and vibrational properties of Ce3Co29Ge4B10 compounds using the first-principles GGA + U method. The calculation finds that the magnetic moment of Ce and Co atoms has a good agreement with experimental value when U = 3.8 eV. Also, the calculated lattice constants and atomic positions are corresponding to the experimental results. By using the interatomic pair potential obtained with the lattice inversion method, the phonon density of states of Ce3Co29Ge4B10 compounds is also studied.
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收藏
页码：1079 / 1087
页数：9
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