Site preference, structural and magnetic properties of la3co29-xnixsi4b10 predicted by first-principles calculations
文献类型：期刊论文
| 作者 | Ren, Jie1,2; Wang, Xiaoxu3,4 |
| 刊名 | Computational materials science
 |
| 出版日期 | 2017-10-01 |
| 卷号 | 138页码:412-418 |
| 关键词 | First-principles Structural properties Site preference Magnetic moment |
| ISSN号 | 0927-0256 |
| DOI | 10.1016/j.commatsci.2017.07.008 |
| 通讯作者 | Ren, jie(jieren21@live.com) |
| 英文摘要 | Adopting the first-principles calculations based on the density functional theory (dft) with the generalized gradient approximation (gga) exchange-correlation functional, which are organized in a highthroughput workflow, the structural properties, site preference and magnetic properties of compounds la3co29-xnixsi4b10 in tetragonal crystal system are studied. to cross check our results, the calculated lattice parameters of the undoped la3co29si4b10 and the mean magnetic moment of its co atoms are in consistence with existing experimental results. the interatomic distances and local environments of each co (ni) site are investigated. the calculated results show that ni atoms prefer to substitute the co atoms on the 8i3 site, based on the cohesive energy analysis. furthermore, the total magnetic moment and electronic density of states of la3co29-xnixsi4b10 are calculated with varying number of co substituted by ni. in addition, the charge density distribution of la3co29-xnixsi4b10 indicates that an ionic bond are formed between co/ni and b. (c) 2017 elsevier b.v. all rights reserved. |
| WOS关键词 | THERMOELECTRIC PROPERTIES ; AB-INITIO ; NI ; CRYSTAL ; CO |
| WOS研究方向 | Materials Science |
| WOS类目 | Materials Science, Multidisciplinary |
| 语种 | 英语 |
| WOS记录号 | WOS:000410617000047 |
| 出版者 | ELSEVIER SCIENCE BV |
| URI标识 | http://www.irgrid.ac.cn/handle/1471x/2374209 |
| 专题 | 计算机网络信息中心 |
| 通讯作者 | Ren, Jie |
| 作者单位 | 1.Chinese Acad Sci, Comp Network Informat Ctr, Beijing 100190, Peoples R China 2.Univ Chinese Acad Sci, Beijing 100049, Peoples R China 3.Univ Sci & Technol Beijing, Beijing 100083, Peoples R China 4.Beijing Comp Ctr, Beijing 100094, Peoples R China |
| 推荐引用方式 GB/T 7714 | Ren, Jie,Wang, Xiaoxu. Site preference, structural and magnetic properties of la3co29-xnixsi4b10 predicted by first-principles calculations[J]. Computational materials science,2017,138:412-418. |
| APA | Ren, Jie,&Wang, Xiaoxu.(2017).Site preference, structural and magnetic properties of la3co29-xnixsi4b10 predicted by first-principles calculations.Computational materials science,138,412-418. |
| MLA | Ren, Jie,et al."Site preference, structural and magnetic properties of la3co29-xnixsi4b10 predicted by first-principles calculations".Computational materials science 138(2017):412-418. |
入库方式： iSwitch采集
来源：计算机网络信息中心
浏览0
下载0
收藏0
其他版本
除非特别说明，本系统中所有内容都受版权保护，并保留所有权利。