Electronic structure and phase transition effects in some ABO(3) materials

Karadag F. , Mamedov A., Kurt M. Z. , Yilmaz S. , Yilmaz S.

FERROELECTRICS, vol.270, pp.1495-1500, 2002 (Journal Indexed in SCI) identifier

  • Publication Type: Article / Article
  • Volume: 270
  • Publication Date: 2002
  • Title of Journal : FERROELECTRICS
  • Page Numbers: pp.1495-1500


In this work a new theoretical study is undertaken of the electronic structure of ABO(3) materials and role of the BO6 octahedron containing Ti, Nb, and Ta in paraelectric and ferroelectric phases. The results of this work show that, cluster calculations by the X-alpha method (in ferroelectric and paraelectric phases) even for a minimum cluster can describe the nonlocal electronic properties of ABO(3) and can be used in discussions of the physical properties of these compounds.