First-Principles Study of the Structural Phase Transition in Sn

被引：20
作者：
Na, Sung-Ho [1 ]
Park, Chul-Hong [1 ]
机构：
[1] Pusan Natl Univ, Res Ctr Dielect & Adv Matter Phys, Pusan 609735, South Korea
来源：
JOURNAL OF THE KOREAN PHYSICAL SOCIETY | 2010年 / 56卷 / 01期
关键词：
Tin; Phonon; Gibbs free energy; FUNCTIONAL PERTURBATION-THEORY; GROUP-IV; III-V; TIN; PRESSURE; GREY; EQUILIBRIUM; WHITE;
D O I：
10.3938/jkps.56.494
中图分类号：
O4 [物理学];
学科分类号：
0702 ;
摘要：
The dependence of phase transition temperature between the alpha and the beta phases of tin (Sn) on pressure is examined through first-principles calculation. The temperature and the pressure-dependent thermodynamic quantities, such as the entropy, the Helmholtz free energy, and the Gibbs free energy, are estimated by employing the phonon density of states, which is calculated by using the frozen phonon approximation. The calculated structural phase transition is compared with experiment.
引用
收藏
页码：494 / 497
页数：4
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