Ab-initio calculation of band structure and linear optical properties of SbSI in para- and ferroelectric phases


Akkus H., Mamedov A. M.

CENTRAL EUROPEAN JOURNAL OF PHYSICS, cilt.5, ss.25-34, 2007 (SCI İndekslerine Giren Dergi) identifier identifier

  • Cilt numarası: 5 Konu: 1
  • Basım Tarihi: 2007
  • Doi Numarası: 10.2478/s11534-006-0036-8
  • Dergi Adı: CENTRAL EUROPEAN JOURNAL OF PHYSICS
  • Sayfa Sayısı: ss.25-34

Özet

An ab-initio pseudopotential calculation has been performed by using density functional methods within the local density approximation (LDA) to investigate the band structure and optical properties of the ferroelectric-semiconductor SbSI in the para- and ferroelectric phases. It has been shown that SbSI has an indirect gap in both phases (1.45 eV and 1.49 eV in the para- and ferroelectric phases respectively) and that the smallest direct gap is at the S point of the Brillouin zone (1.56 eV and 1.58 eV in the para- and ferroelectric phases respectively). Furthermore, it is shown that first-order phase transition, from the paraelectric phase to the ferroelectric phase (the transiton temperature is about 22 degrees C), does not change the nature of the band gap. Moreover, the linear frequency dependent dielectric function, including self-energy effects, has been calculated along the c-polar axis in the para- and ferroelectric phases. (c) Versita Warsaw and Springer-Verlag Berlin Heidelberg. All rights reserved.