Atomic Vibrational Effect on Vacancy Concentration of Gray Tin (α-Sn): Computation Based on Density Functional Theory

Fatomi, Zohan Syah and Nugraheni, Ari Dwi and Sholihun, Sholihun (2023) Atomic Vibrational Effect on Vacancy Concentration of Gray Tin (α-Sn): Computation Based on Density Functional Theory. In: Solid State Phenomena. Trans Tech Publications Ltd, pp. 139-146.

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Abstract

The study of formation energy and the vibrational effect on the vacancy concentration in the gray tin (α-Sn) using density functional theory has been successfully carried out. The vacancy is modeled by using a supercell consisting of 64 atoms. The vibrational effect is obtained by calculating the phonon density of states (P-DOS) of perfect and vacancy gray tin through the Gaussian-function approach. It is found that the formation energy of Sn-vacancy is 1.89 eV, and the vacancy concentration at the melting point is 3.68 × 103 cm-3. However, the vacancy concentration increases significantly to 6.48 × 109 cm-3 when the vibrational effect is considered. It is expected due to the softening of P-DOS on the vacancy case.

Item Type: Book Section
Uncontrolled Keywords: formation energy; gray tin; vacancy; vacancy concentration; α-Sn
Subjects: Q Science > QC Physics
Divisions: Faculty of Mathematics and Natural Sciences > Physics Department
Depositing User: Ismu WIDARTO
Date Deposited: 27 Sep 2024 01:59
Last Modified: 27 Sep 2024 01:59
URI: https://ir.lib.ugm.ac.id/id/eprint/7589

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