Structural, thermodynamic and phonon properties of SbSi and SbSBr single crystals

Doğan E. , Aycibin M. , Gulebaglan S. , SECUK M. N. , ERDINC B. , Akkuş H.

JOURNAL OF THE KOREAN PHYSICAL SOCIETY, vol.63, no.11, pp.2133-2137, 2013 (Journal Indexed in SCI) identifier identifier

  • Publication Type: Article / Article
  • Volume: 63 Issue: 11
  • Publication Date: 2013
  • Doi Number: 10.3938/jkps.63.2133
  • Title of Journal : JOURNAL OF THE KOREAN PHYSICAL SOCIETY
  • Page Numbers: pp.2133-2137
  • Keywords: Phonon properties, Thermodynamic properties, SbSI, SbSBr, AB-INITIO CALCULATION, OPTICAL-PROPERTIES, BAND-STRUCTURE, PSEUDOPOTENTIALS, DYNAMICS, PHASE

Abstract

The structural, dynamical and thermodynamic properties of antimony sulfoiodide (SbSI) and antimony sulfobromide (SbSBr) are investigated by using an ab-initio pseudopotential method applying density functional theory (DFT) within the local density approximation (LDA). The dynamical properties, such as the phonon dispersion and the phonon density of states, are calculated. Making a factor group analysis we classify the phonon modes. Moreover, the thermodynamic properties, such as the entropy and the constant-volume specific heat, as functions of temperature and the phonon contribution to the free energy and the internal energy are calculated.