State Key Laboratory of Crystal Materials, Shandong University, Jinan 250100, China.
J Phys Chem A. 2010 Jan 21;114(2):1052-9. doi: 10.1021/jp909021r.
We present a detailed investigation on the optical properties, including dielectric function, reflectivity, absorption, refractive index, and electron energy-loss spectrum, of the high-pressure phase SnO(2) in the rutile, pyrite, fluorite, and cotunnite structures by using the density functional theory (DFT) plane-wave pseudopotential method. The results indicate that with the increasing of pressure the band gaps become larger, the density of states are broader, so the curves of optical properties have a little blue shift. Except that the fluorite phase has some metallic properties, the other three phases exhibit excellent dielectric behavior. Interestingly, the fluorite and cotunnite SnO(2) phases always have some special characteristics, such as higher plasma frequency, which need further fundamental and application research.
我们通过使用密度泛函理论（DFT）平面波赝势方法，对金红石、四方、萤石和纤锌矿结构的高压相 SnO(2) 的光学性质，包括介电函数、反射率、吸收率、折射率和电子能量损失谱，进行了详细的研究。结果表明，随着压力的增加，能带隙变大，态密度变宽，因此光学性质曲线有轻微的蓝移。除了萤石相具有一些金属性质外，其他三个相表现出优异的介电性能。有趣的是，萤石相和纤锌矿相的 SnO(2) 相总是具有一些特殊的特性，如更高的等离子体频率，这需要进一步的基础和应用研究。
