Phase transition and energy spectra of some ferroelectrics-ferroelastics

Karadag F., PALAZ S., YILMAZ S., GUNGOR S., MAMEDOV A.

FERROELECTRICS, vol.307, pp.45-52, 2004 (SCI-Expanded) identifier identifier

  • Publication Type: Article / Article
  • Volume: 307
  • Publication Date: 2004
  • Doi Number: 10.1080/00150190490492664
  • Journal Name: FERROELECTRICS
  • Journal Indexes: Science Citation Index Expanded (SCI-EXPANDED), Scopus
  • Page Numbers: pp.45-52
  • Çukurova University Affiliated: Yes

Abstract

We report the results of electronic structure calculations for several types Of MoO4-clusters in the Gd-2(MoO4)(3) structure in ferroelectric and paraelectric phase by using cluster ab initio restricted Hartree Fock method. The results give a variational approximation to the ground state electron densities of these clusters within the framework of ab initio restricted Hartree Fock (RHF) MO LCAO method.