Atomic Vibrational Effect on Vacancy Concentration of Gray Tin (α-Sn): Computation Based on Density Functional Theor
Penulis/Author
ZOHAN SYAH FATOMI (1); Dr.Sc. Ari Dwi Nugraheni, S.Si., M.Si. (2); Prof. Sholihun, S.Si., M.Sc., Ph.D.Sc. (3)
Tanggal/Date
28 2023
Kata Kunci/Keyword
Abstrak/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.
