| 高压下CaF2晶体的电子结构与光学性质 |
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| 引用本文： | 张淑华,柳福提,程晓洪.高压下CaF2晶体的电子结构与光学性质[J].山东大学学报(自然科学版),2011(7):39-42. |
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| 作者姓名： | 张淑华 柳福提 程晓洪 |
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| 作者单位： | [1]宜宾学院实验与教学资源管理中心,四川宜宾644000 [2]宜宾学院计算物理四川省高校重点实验室,四川宜宾644000 [3]宜宾学院物理与电子工程学院,四川宜宾644000 |
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| 基金项目： | 宜宾学院重点研究项目（2010Z05） |
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| 摘 要： | 利用第一性原理超软赝势平面波的方法，对氟化钙晶体在0～400GPa范围内进行了几何优化，计算了电子结构与光学吸收谱，计算结果表明，随着压强的增大，晶格减小，能带发生展宽，带隙变大，吸收波段存在蓝移，且压强变化的影响越来越小。
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| 关 键 词： | 密度泛函 电子结构 光学性质 氟化钙 |
Electronic structure and optical property of CaF2 under high pressure |
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| ZHANG Shu-hua,LIU Fu-ti,CHENG Xiao-hong.Electronic structure and optical property of CaF2 under high pressure[J].Journal of Shandong University(Natural Science Edition),2011(7):39-42. |
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| Authors: | ZHANG Shu-hua LIU Fu-ti CHENG Xiao-hong |
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| Institution: | 1. Centre for Experimental and Teaching Resource Management, Yibin University, Yibin 644000, Sichuan, China; 2. Computational Physics Key Laboratory of Sichuan Province, Yibin University, Yibin 644000, Sichuan, China; 3. Physics and Electronic Engineering Academy, Yibin University, Yibin 644000, Sichuan, China) |
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| Abstract: | Through first-principles plane-wave ultra-soft pseudo-potential method of density functional theory, based on the optimized structure, the electronic structure and optical property of CaF2 under 0 - 400 GPa pressure were computed. The result of calculation revealed that with increasing of pressure, the lattice parameter was decreased, the energy band was moved, the energy gap was increased, the absorption spectrum existed in blue shift, but the influence of pressure variation became reduced. |
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| Keywords: | density functional theory electronic structure optical property calcium-fluoride |
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