First-principles Study of Structural Phase Transition of Sn
J. Korean Phy. Soc. 2010; 56: 494~497
Published online January 15, 2010 © 2010 The Korean Physical Society.

Abstract
The phase transition temperature between the $alpha$ and $eta$ phases of tin (Sn) depending on pressure is examined through first-principles calculation. The temperature and pressure dependent thermodynamic quantities such as entropy, Helmholtz free energy, and Gibbs free energy are estimated by employing phonon density of states, which are calculated by using the frozen phonon approximation.The calculated structural phase transition is compared with experiment.


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