Paper Title:
Ab Initio Lattice Dynamics and Thermodynamics of MgS and Related II-VI Semiconductors in Zincblende Structure
  Abstract

The lattice dynamics and thermodynamic properties of MgS and related II-VI compounds are studied by the first-principles linear-response function calculation in the framework of densityfunctional perturbation theory. The ab initio structural, mechanic and dielectric parameters of these phases are presented. From the theoretical phonon dispersion relations, the linear thermal expansion coefficient and its temperature dependence are calculated. The differences in structural and thermodynamic behaviors of these compounds are explained from their phonon dispersion characters.

  Info
Periodical
Materials Science Forum (Volumes 561-565)
Main Theme
Edited by
Young Won Chang, Nack J. Kim and Chong Soo Lee
Pages
1907-1910
DOI
10.4028/www.scientific.net/MSF.561-565.1907
Citation
S. Q. Wang, "Ab Initio Lattice Dynamics and Thermodynamics of MgS and Related II-VI Semiconductors in Zincblende Structure", Materials Science Forum, Vols. 561-565, pp. 1907-1910, 2007
Online since
October 2007
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