| Evolution of Structural, Electronic and Optical Properties of Monoclinic ZrO2 under High Pressure： A First Principles Study |
| |
| 引用本文： | ZHOU Ming-Xiua HE Kai-Huab② ZHENG Guangb HOU Shu-Enb a.Evolution of Structural, Electronic and Optical Properties of Monoclinic ZrO2 under High Pressure： A First Principles Study[J].结构化学,2008,27(10):1181-1186. |
| |
| 作者姓名： | ZHOU Ming-Xiua HE Kai-Huab② ZHENG Guangb HOU Shu-Enb a |
| |
| 作者单位： | Huaiyin Institute of Technology，China University of Geosciences |
| |
| 基金项目： | This work was supported by the fund for Distinguished Young Scholars of Hubei Province （2006ABB031） and the Research Foundation for Outstanding Young Teachers, China University of Geosciences （Wuhan） |
| |
| 摘 要： | The structural, electronic and optical properties of the monoclinic ZrO2 were studied by ab initio calculations based on the density functional theory and pseudopotential method. The calculated lattice parameters and band gap are in agreement with the experimental and other theoretical values. The evolution of lattice parameters and electronic properties were illustrated under high pressure. Meanwhile, the optical properties, such as adsorption coefficients, imaginary part of dielectric function, and energy loss function, were investigated under both ambient and high pressures.
|
| 关 键 词： | 密度泛函理论 几何结构 电子结构 光学性能 |
Evolution of Structural, Electronic and Optical Properties of Monoclinic ZrO2 under High Pressure: A First Principles Study |
| |
| HOU Ming-Xiu,HE Kai-Hua,ZHENG Guang,HOU Shu-En.Evolution of Structural, Electronic and Optical Properties of Monoclinic ZrO2 under High Pressure: A First Principles Study[J].Chinese Journal of Structural Chemistry,2008,27(10):1181-1186. |
| |
| Authors: | HOU Ming-Xiu HE Kai-Hua ZHENG Guang HOU Shu-En |
| |
| Institution: | [1]Huaiyin Institute of Technology, Huai＇an 223003, China; [2]China University of Geosciences, Wuhan 430074, China |
| |
| Abstract: | The structural, electronic and optical properties of the monoclinic ZrO2 were studied by ab initio calculations based on the density functional theory and pseudopotential method. The calculated lattice parameters and band gap are in agreement with the experimental and other theo- retical values. The evolution of lattice parameters and electronic properties were illustrated under high pressure. Meanwhile, the optical properties, such as adsorption coefficients, imaginary part of dielectric function, and energy loss function, were investigated under both ambient and high pressures. |
| |
| Keywords: | density functional theory (DFT) geometric structure electronic structure optical property |
| 本文献已被 CNKI 维普 万方数据 等数据库收录！ |
