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| 高压下单晶LiF的光学及热力学性质的密度泛函理论研究 | |
| 引用本文： | 史海峰,代雪峰,姬广富,刘红,龚自正,郭永新.高压下单晶LiF的光学及热力学性质的密度泛函理论研究[J].原子与分子物理学报,2006,23(2):262-266. |
| 作者姓名： | 史海峰 代雪峰 姬广富 刘红 龚自正 郭永新 |
| 作者单位： | 1. 辽宁大学物理系,沈阳,110036;西南交通大学高温高压物理研究所,成都,610031 2. 辽宁大学物理系,沈阳,110036;西南交通大学高温高压物理研究所,成都,610031;中国工程物理研究院流体物理研究所冲击波物理与爆轰物理重点实验室,绵阳,621900 3. 中国工程物理研究院流体物理研究所冲击波物理与爆轰物理重点实验室,绵阳,621900 4. 辽宁大学物理系,沈阳,110036 5. 辽宁大学物理系,沈阳,110036;中国空间技术研究院总装与环境工程部,北京100094 |
| 基金项目： | 国家自然科学基金(40474033,10299040)，教育部博士学科点基金，中国工程物理研究院预研基金(20050102) |
| 摘 要： | 采用平面波赝势密度泛函方法,对单晶氟化锂(LiF)在0~500 GPa静水压下的光学性质进行了理论研究,并利用Vinet状态方程和准简谐Debye模型得到了其热力学性质.理论计算结果表明单晶氟化锂(LiF)在0~500 GPa静水压范围内具有良好的透明性,吸收波段随压强的增加而出现了蓝移.计算所得晶格常数、体积模量及其对压强的一阶导数与实验值相符合. |
| 关 键 词： | 密度泛函理论 光学透明性 热力学性质 单晶LiF 高压 |
| 文章编号： | 1000-0364（2006）02-0262-05 |
| 收稿时间： | 2005-02-25 |
| 修稿时间： | 2005-02-25 |
Ab initio simulations of optical and thermodynamic properties of LiF |
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| SHI Hai-feng,DAI Xue-feng,JI Guang-fu,LIU Hong,GONG Zi-zheng,GUO Yong-xin.Ab initio simulations of optical and thermodynamic properties of LiF[J].Journal of Atomic and Molecular Physics,2006,23(2):262-266. | |
| Authors: | SHI Hai-feng DAI Xue-feng JI Guang-fu LIU Hong GONG Zi-zheng GUO Yong-xin |
| Institution: | 1. Department of Physics, Liaoning University, Shenyang 110036, P. R. China; 2, Institute of High Pressure and High Temperature Physics, Southwest Jiaotong University, Chengdu 610031, P.R. China; 3. Laboratory for Shock Wave and Detonation Physics. Institute of Fluid Physics, Mianyang 621900,P. R. China; 4. Department of Spacecraft Environment Engineering, Chinese Academy of Space Technology, Beijing, 100094,P. R. China |
| Abstract: | The optical properties of single crystal Lithium Fluoride(LiF) are investigated by means of a plane-wave pseudopotential density functional theory method in a range of hydrostatic pressure up to 500 GPa.The calculation results show a blue shift at absorption wavelength with the pressure increasing.The absorption spectrums suggest that Lithium Fluoride(LiF) keep a good transparent when used as the window materials in shock temperature measuring.The thermodynamics properties are obtained through Vinet equation of state and quasi-harmonic Debye model.The calculated lattices constant,bulk modulus and pressure its first derivative are in good agreement with the experimental data. |
| Keywords: | Density functional theory(DFT) optical transparence thermodynamics properties single crystal LiF high pressure |
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