Electronic structures of perovskite-type oxides of KNbO3 and KTaO3 are calculated for the first time by the band theory based on the self-consistent-charge extended Huckel tight-binding (SCC-XHTB) method including the self-consistent-field (SCF) atomic structure calculations and the scalar relativistic correction. By using the resultant densities of states and the SCC's, the total energies are evaluated for both cubic and tetragonal phases. It is found that the KNbO3 is stable for the tetragonal phase and the KTaO3 is stable for the cubic one.
|Number of pages||13|
|Issue number||1 -4; 1-2|
|State||Published - 1 Jan 1998|
|Event||Proceedings of the 1997 Williamsburg Workshop on Ferroelectrics - Williamsburg, VA, USA|
Duration: 2 Feb 1997 → 5 Feb 1997