Electronic and optical properties of Fe2SiO4 under pressure effect: ab initio study
Xiao, Lingping1; Li, Xiaobin2; Yang, Xue3
刊名EUROPEAN PHYSICAL JOURNAL B
2018-05-17
卷号91期号:5页码:7
ISSN号1434-6028
DOI10.1140/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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