Strain effects and electronic structures of narrow band P-R ferroelectrics: First principles calculation

Bozdag N., Koc H., ŞİMŞEK Ş., Mamedov A. M., Ozbay E.

Ferroelectrics, cilt.544, sa.1, ss.1-10, 2019 (SCI-Expanded) identifier

  • Yayın Türü: Makale / Tam Makale
  • Cilt numarası: 544 Sayı: 1
  • Basım Tarihi: 2019
  • Doi Numarası: 10.1080/00150193.2019.1598177
  • Dergi Adı: Ferroelectrics
  • Derginin Tarandığı İndeksler: Science Citation Index Expanded (SCI-EXPANDED), Scopus
  • Sayfa Sayıları: ss.1-10
  • Anahtar Kelimeler: Ab-initio calculations, electronic properties, mechanical properties, optical properties
  • Hakkari Üniversitesi Adresli: Evet

Özet

In the present work, the structural, mechanical, electronic and optical properties of the Ruddlesden–Popper(RP) Ba3X2S7 (X = Zr, Hf, Ti) sulfides compounds have been investigated by means of first principles calculations. The generalized gradiend approximation has been used for modeling exchange-correlation effects. It has been observed that the calculated lattice parameters are in good agreement with the experimental values. Bulk modulus, shear modulus, Young’s modulus Poisson’s ratio, and Poisson’s ratio from the calculated elastic constants for Ba3Zr2S7, Ba3Hf2S7, and Ba3Ti2S7 compounds, respectively have been obtained. The obtained electronic band structure for Ba3Zr2S7 and Ba3Hf2S7 compounds are semiconductor in nature, and the Ba3Ti2S7 compound also is metallic. Based on the obtained electronic structures, we further calculated the frequency-dependent dielectric function and other optical functions along the x- and z- axes.