Elastic, electronic, and lattice dynamical properties of CdS, CdSe, and CdTe


Deligoz E., Colakoglu K., Ciftci Y.

PHYSICA B-CONDENSED MATTER, vol.373, no.1, pp.124-130, 2006 (Journal Indexed in SCI) identifier identifier

  • Publication Type: Article / Article
  • Volume: 373 Issue: 1
  • Publication Date: 2006
  • Doi Number: 10.1016/j.physb.2005.11.099
  • Title of Journal : PHYSICA B-CONDENSED MATTER
  • Page Numbers: pp.124-130
  • Keywords: elastic constants, lattice dynamics, band structure, CdS, CdSe, CdTe, ab initio calculation, AB-INITIO CALCULATION, HIGH-PRESSURE, III-V, GROUP-IV, 1ST-PRINCIPLES, STABILITY, SEMICONDUCTORS, TRANSITIONS, MODULI

Abstract

Ab initio calculations, based on norm-conserving pseudopotentials and density functional theory, have been performed to investigate elastic, electronic and lattice dynamical properties of chalcogenides (CdS, CdSe, and CdTe). The calculated lattice parameters, elastic constants, band structures, and phonon dispersions are in good agreement with available experimental and theoretical results. We also presented the pressure-dependence of elastic constants and the pressure-dependence of band gaps. (c) 2005 Elsevier B.V. All rights reserved.