| BaVS_3化合物电子结构、晶格动力学、热力学研究 |
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| 引用本文： | 苗仁德,李延标,白忠,王亮.BaVS_3化合物电子结构、晶格动力学、热力学研究[J].南京师大学报,2010,33(1). |
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| 作者姓名： | 苗仁德 李延标 白忠 王亮 |
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| 作者单位： | 解放军理工大学理学院; |
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| 基金项目： | 解放军理工大学预研基金(2009JC02) |
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| 摘 要： | 采用基于第一性原理计算的平面波赝势方法,在局域密度近似下对六角结构的BaVS3电子结构进行计算,接着采用线性响应的密度泛函微扰理论研究了BaVS3化合物的晶格动力学性质以及热力学性质.获得了自力常数、原子间力常数以及定容比热.
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| 关 键 词： | 电子结构 晶格动力学和热力学 密度泛函扰动理论 BaVS3 |
Electronic Structure Lattice Dynamics and Thermodynamic Properties of BaVS_3 Compound |
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| Miao Rende,Li Yanbiao,Bai Zhong,Wang Liang.Electronic Structure Lattice Dynamics and Thermodynamic Properties of BaVS_3 Compound[J].Journal of Nanjing Normal University(Natural Science Edition),2010,33(1). |
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| Authors: | Miao Rende Li Yanbiao Bai Zhong Wang Liang |
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| Institution: | Institute of Science/a>;PLA University of Science and Technology/a>;Nanjing 211101/a>;China |
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| Abstract: | The electronic structure of hexagonal perovskite BaVS3 compound is studied by first-principles calculations based on the pseudopotential and plane wave basis.Then the lattice dynamics and thermodynamical properties calculations have been done with the linear-response approach,and calculations of the interatomic force constants and specific heat are reported. |
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| Keywords: | electronic structure lattice dynamics and thermodynamic density-functional perturbation theory BaVS3 |
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