Electron structure and optical absorption properties of cubic and orthorhombic NaTaO_3 by density functional theory

Z.H. Li; G. Chen; J.W. Liu

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Electron structure and optical absorption properties of cubic and orthorhombic NaTaO_3 by density functional theory

机译：立方和正交NaTaO_3的电子结构和光吸收特性的密度泛函理论

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The electronic structures of cubic (Pm3m) and orthorhombic NaTaO_3 (Pbnm and Pcmn) were investigated by density functional theory (DPT) method. It is shown that cubic NaTaO_3 is an indirect bandgap semiconductor, whereas, orthorhombic NaTaO_3 is a direct bandgap semiconductor at X point. The direct bandgap property is independent of space group for orthorhombic NaTaO_3. Therefore, a steady direct optical transition can occur for this compound. The absorption spectra, calculated by DFT, fit very well with that of the experimental ones. The bandgap lowering and red shift of the absorption edge are found when the crystal structure changes from orthorhombic to cubic.

机译：通过密度泛函理论（DPT）方法研究了立方晶（Pm3m）和正交晶NaTaO_3（Pbnm和Pcmn）的电子结构。结果表明，立方NaTaO_3是一种间接的带隙半导体，而正交的NaTaO_3是在X点的一种直接带隙的半导体。直接带隙性质与正交的NaTaO_3的空间组无关。因此，该化合物可能发生稳定的直接光学跃迁。用DFT计算的吸收光谱与实验光谱非常吻合。当晶体结构从正交晶体变为立方晶体时，发现吸收带的能隙降低和红移。

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来源
《Solid State Communications》 |2007年第7期|295-299|共5页
作者
Z.H. Li; G. Chen; J.W. Liu;
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作者单位

Department of Applied Chemistry, Harbin Institute of Technology, Harbin 150001, China;

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原文格式 PDF
正文语种 eng
中图分类固体物理学;
关键词
A. Semiconductors; C. Perovskite; D. Electronic band structure; D. Optical properties;

机译：A.半导体C.钙钛矿;D.电子频段结构;D.光学性质;

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Electron structure and optical absorption properties of cubic and orthorhombic NaTaO_3 by density functional theory

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