Electronic and optical properties of Fe2SiO4 under pressure effect: ab initio study | |
Xiao, Lingping1; Li, Xiaobin2; Yang, Xue3 | |
刊名 | EUROPEAN PHYSICAL JOURNAL B
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2018-05-17 | |
卷号 | 91期号:5页码:7 |
ISSN号 | 1434-6028 |
DOI | 10.1140/epjb/e2018-80684-9 |
英文摘要 | We report first-principles studies the structural, electronic, and optical properties of the Fe2SiO4 fayalite in orthorhombic structure, including pressure dependence of structural parameters, band structures, density of states, and optical constants up to 30 GPa. The calculated results indicate that the linear compressibility along b axis is significantly higher than a and c axes, which is in agreement with earlier work. Meanwhile, the pressure dependence of the electronic band structure, density of states and partial density of states of Fe2SiO4 fayalite up to 30 GPa were presented. Moreover, the evolution of the dielectric function, absorption coefficient (alpha(omega)), reflectivity (R(omega)), and the real part of the refractive index (n(omega)) at high pressure are also presented. |
WOS关键词 | MGSIO3 PEROVSKITE ; ELECTRICAL-CONDUCTIVITY ; ELASTIC-CONSTANTS ; LATTICE-DYNAMICS ; SPINEL ; 1ST-PRINCIPLES ; OLIVINE ; ILMENITE ; FAYALITE ; EQUATION |
WOS研究方向 | Physics |
语种 | 英语 |
出版者 | SPRINGER |
WOS记录号 | WOS:000432620400004 |
内容类型 | 期刊论文 |
源URL | [http://ir.hfcas.ac.cn:8080/handle/334002/36394] ![]() |
专题 | 合肥物质科学研究院_中科院固体物理研究所 |
通讯作者 | Xiao, Lingping |
作者单位 | 1.Jiangxi Sci & Technol Normal Univ, Nanchang 330013, Jiangxi, Peoples R China 2.Jiangxi Univ Technol, Nanchang 330098, Jiangxi, Peoples R China 3.Chinese Acad Sci, Inst Solid State Phys, Key Lab Mat Phys, Hefei 230031, Anhui, Peoples R China |
推荐引用方式 GB/T 7714 | Xiao, Lingping,Li, Xiaobin,Yang, Xue. Electronic and optical properties of Fe2SiO4 under pressure effect: ab initio study[J]. EUROPEAN PHYSICAL JOURNAL B,2018,91(5):7. |
APA | Xiao, Lingping,Li, Xiaobin,&Yang, Xue.(2018).Electronic and optical properties of Fe2SiO4 under pressure effect: ab initio study.EUROPEAN PHYSICAL JOURNAL B,91(5),7. |
MLA | Xiao, Lingping,et al."Electronic and optical properties of Fe2SiO4 under pressure effect: ab initio study".EUROPEAN PHYSICAL JOURNAL B 91.5(2018):7. |
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