Models of structural disorder in ferroelectric perovskites. first principles cluster calculations for BaTiO3 and KNbO3

Miorosoopic models of the structural disorder in Barium Titanate and Potassium Niobate have been studied using the cluster ab initio MO LCAO SCF method. It is shown that on-site potentials for Ti and Nb atoms in oubio phase of these compounds are of single-well type. The electric field gradient tens...

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Veröffentlicht in:	Ferroelectrics 1994-03, Vol.153 (1), p.207-212
Hauptverfasser:	Kvyatkovskii, O. E., Shchegolev, B. F.
Format:	Artikel
Sprache:	eng
Online-Zugang:	Volltext
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