Phase transition and energy spectra of some ferroelectrics-ferroelastics


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

FERROELECTRICS, cilt.307, ss.45-52, 2004 (SCI İndekslerine Giren Dergi) identifier identifier

  • Cilt numarası: 307
  • Basım Tarihi: 2004
  • Doi Numarası: 10.1080/00150190490492664
  • Dergi Adı: FERROELECTRICS
  • Sayfa Sayısı: ss.45-52

Özet

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.