Optical Properties of the High-Pressure Phases of SnO2: First-Principles Calculation
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 SnO2 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 SnO2 phases always have some special characteristics, such as higher plasma frequency, which need further fundamental and application research.
Yanlu Li Weiliu Fan Honggang Sun Xiufeng Cheng Pan Li Xian Zhao Jingcheng Hao Minhua Jiang
State Key Laboratory of Crystal Materials, Shandong University, Jinan 250100, China Key Laboratory of Colloid and Interface Chemistry, Ministry of Education, School of Chemistry and Ch
国际会议
武汉
英文
89-96
2010-09-01（万方平台首次上网日期，不代表论文的发表时间）