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| 高压下CaSiO_3钙钛矿的从头算研究(英文) | |
| 引用本文： | 康炯,蒋敏,刘子江,郭媛,祁建宏.高压下CaSiO_3钙钛矿的从头算研究(英文)[J].兰州大学学报(自然科学版),2009,45(4). |
| 作者姓名： | 康炯 蒋敏 刘子江 郭媛 祁建宏 |
| 作者单位： | 1. 甘肃省粮油质量监督检验所,兰州,730000 2. 兰州电力学校,兰州,730070 3. 兰州城市学院物理系,兰州,730070 |
| 基金项目： | the Key Project with the Ministry of Education of China，the Natural Science Foundation of Gansu Province，the Scientific Research Foundation of Postgraduate Tutors of Education Department of Gansu Province |
| 摘 要： | 利用考虑声子效应的准谐近似Debye模型势结合基于密度泛函理论的平面波赝势方法,研究了高温高压下CaSiO3钙钛矿的热力学性质.在常温常压下CaSiO3钙钛矿的状态方程与实验结果吻合得很好.获得了压强上升到150GPa,温度上升到2000K时CaSiO3钙钛矿的热力学参量体积模量、热膨胀和热容与温度和压强的关系. |
| 关 键 词： | 热力学性质 高压 CaSiO3钙钛矿 |
Ab initio study of CaSiO_3 perovskite at high pressure |
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| KANG Jiong,JIANG Min,LIU Zi-jiang,GUO Yuan,QI Jian-hong.Ab initio study of CaSiO_3 perovskite at high pressure[J].Journal of Lanzhou University(Natural Science),2009,45(4). | |
| Authors: | KANG Jiong JIANG Min LIU Zi-jiang GUO Yuan QI Jian-hong |
| Institution: | 1.Institute of Grain and Oil Quality Supervision;Inspection of Gansu Province;Lanzhou 730000;China;2.Lanzhou Electric Power School;Lanzhou 730070;3.Department of Physics;Lanzhou City University;China |
| Abstract: | The thermodynamic properties of CaSiO_3 perovskite were predicted at high pressures and temperatures using the Debye model for the first time.This model was combined with the plane wave pseudopotential method within the local density approximation in the framework of density functional theory,and it took into account the phononic effects within the quasi-harmonic approximation.It was found that the calculated equation of state is in excellent agreement with the observed values at ambient condition.Based on ... |
| Keywords: | thermodynamic property high pressure CaSiO3 perovskite |
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