Electronic Structure of BO_{6}-Cluster (B=Ti, Nb, Ta) in Cubic Matrices

Authors: Amirullah MAMEDOV, Süleyman GÜNGÖR

Abstract: This work is a theoretical study of the electronic structure of ABO_{3}. (A=K, Sr, Ba, Li, B=Nb, Ta, Ti) The calucation has been carried out by the method of multiply scattered waves with Slater exchange. The position of the energy levels of the BO^{n-}_{6} (n=8 or 7) cluster modelling the compounds under investigation are corrected for the difference between the Watson sphere potential and modelling potential. The results of the calculation are in satisfactory agreement with the experimental and theoretical results of earlier investigations.