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OALib Journal期刊
ISSN: 2333-9721
费用：99美元
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bavs3化合物电子结构、晶格动力学、热力学研究
, PP. 68-72
Keywords: 电子结构,晶格动力学和热力学,密度泛函扰动理论,bavs3
Abstract:
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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