各向同性
碲
局部密度近似
Crystal(编程语言)
体积热力学
硒
材料科学
密度泛函理论
凝聚态物理
物理
晶体结构
密度梯度
分子物理学
热力学
电子结构
量子力学
结晶学
化学
计算机科学
冶金
程序设计语言
作者
Georg Kresse,J. Furthmüller,J. Häfner
出处
期刊:Physical review
日期:1994-11-01
卷期号:50 (18): 13181-13185
被引量:370
标识
DOI:10.1103/physrevb.50.13181
摘要
The crystal structure and phase stability of selenium and tellurium have been investigated by total-energy calculations within the local-density approximation (LDA), without and including generalized-gradient corrections (GGC). We find that the LDA underestimates the equilibrium volume by as much as 15% and predicts a crystal structure that is much more isotropic than observed: the nearest-neighbor distances in the helical chains are increased, but the interchain distances are reduced. Adding generalized-gradient corrections to the LDA results in a crystal structure, equilibrium volume, and binding energy in better agreement with experiment. We show that the effect of the GGC's is to add a uniform internal pressure to the system, the local bonding properties at constant volume, however, are unchanged.
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