[1]苗仁德,李延标,白忠,等.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(自然科学版),2010,33(01):68-72.
 Miao Rende,Li Yanbiao,Bai Zhong,et al.Electronic Structure Lattice Dynamics and Thermodynamic Properties of BaVS3 Compound[J].Journal of Nanjing Normal University(Natural Science Edition),2010,33(01):68-72.
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BaVS 3化合物电子结构、晶格动力学、热力学研究()
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《南京师大学报(自然科学版)》[ISSN:1001-4616/CN:32-1239/N]

卷:
第33卷
期数:
2010年01期
页码:
68-72
栏目:
化学
出版日期:
2010-03-20

文章信息/Info

Title:
Electronic Structure Lattice Dynamics and Thermodynamic Properties of BaVS3 Compound
作者:
苗仁德;李延标;白忠;王亮;
解放军理工大学理学院, 江苏南京211101
Author(s):
Miao RendeLi YanbiaoBai ZhongWang Liang
Institute of Science,PLA University of Science and Technology,Nanjing 211101,China
关键词:
电子结构 晶格动力学和热力学 密度泛函扰动理论 B aVS3
Keywords:
e lectron ic structu re lattice dynam ics and thermodynam ic density- functiona l perturbation theory BaVS3
分类号:
O481.1
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B aVS3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.
Abstract:
The e lectron ic structure of hex agonal pe rovsk ite B aVS3 com pound is stud ied by first-princ ip les calcu lations based on the pseudopo tentia l and plane w ave basis. Then the lattice dynam ics and the rmodynam ica l properties ca lcu la tions have been done w ith the linea r- response approach, and ca lculations of the intera tom ic fo rce constants and spec ific heat are reported.

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相似文献/References:

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备注/Memo

备注/Memo:
基金项目: 解放军理工大学预研基金( 2009 JC02) . 通讯联系人: 苗仁德, 讲师, 研究方向: 凝聚态物理. E-mail:mrd-81@ 163. com
更新日期/Last Update: 2013-04-08