Research of the first-principle of electronic structure and optical properties of Ba(Ti1-xSnx)O3
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摘要: 采用基于密度泛函理论的第一性原理平面波赝势方法研究了Ba(Ti1-xSnx)O3在不同Sn掺杂量情况下的电子能带结构、态密度和光学性质。计算结果表明,随着Sn掺杂量的增加,Ba(Ti1-xSnx)O3的带隙变大,在导带底部和价带顶部Ti—O键占据主要位置,但Ba—O键被进一步减弱,介电常数变小,降低了Ba(Ti1-xSnx)O3的绝缘性能,反射率有了很大变化,折射率也在降低,使得Ba(Ti1-xSnx)O3在制作光学元器件时可使用的范围更广。
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关键词:
- Ba(Ti1-xSnx)O3 /
- 第一性原理 /
- 电子能带结构 /
- 态密度 /
- 光学特性
Abstract: Electronic band structure, density of states and optical properties of Ba(Ti1-xSnx)O3 with different doping amount of Sn were researched by use of the first-principle plane wave pseudo-potential method based on density functional theory. The calculation results show that with increasing doping amount of Sn, band gap of the Ba(Ti1-xSnx)O3 becomes larger, Ti-O bond at the bottom of conduction band and the top of valence band occupies main position, but Ba-O bond is weakened further, dielectric constant becomes smaller, so as to reduce insulating properties of the Ba(Ti1-xSn)O3, reflectivity has greatly changed, refractive index reduces, which makes Ba(Ti1-xSn)O3 widely apply in optical component production.
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