Ab initio study of the structural, electronic and optical properties of NaTaO3

被引:17
作者
Eyi, E. Ece [1 ]
Cabuk, Suleyman [1 ]
机构
[1] Cukurova Univ, Fac Sci & Letters, Dept Phys, TR-01330 Adana, Turkey
关键词
NaTaO3; electronic band structure; optical properties; ab initio calculation; perovskite; 1ST-PRINCIPLES; FERROELECTRICITY; TEMPERATURE; KTAO3; GAS;
D O I
10.1080/14786431003752159
中图分类号
T [工业技术];
学科分类号
08 ;
摘要
Ab initio calculations were performed of the structural, electronic and optical properties of the cubic ([image omitted], tetragonal ([image omitted], and orthorhombic ([image omitted]) phases of NaTaO3 using a plane-wave pseudopotential method within the density-functional theory. Results are presented for the structural properties, electronic band structure, density of states and imaginary and real parts of the frequency-dependent linear optical response. Cubic and tetragonal NaTaO3 both have an indirect band gap, at the R- and Z- points, respectively, whereas, orthorhombic NaTaO3 has a direct band gap at the - point. The optical properties of NaTaO3 were investigated by ab initio calculation under the scissor approximation. The real and imaginary parts of the dielectric function and, hence, the optical constants (such as absorption coefficient and the electron energy-loss spectrum) were calculated. This is the first quantitative theoretical prediction of optical properties, except for absorption of the orthorhombic phase, of the NaTaO3 compound.
引用
收藏
页码:2965 / 2976
页数:12
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