Abstract:Self-ordered second-component clusters in solid solutions on the basis of ferroelectric perovskites: Nb clusters in KTaO 3 AIP Conf.Abstract. The large-scale modeling of the atomic and electronic structure of KNb^Tai-ajOa (KTN) perovskite solid solutions is performed using the Intermediate Neglect of the Differential Overlap (INDO) method based on the Hartree-Fock formalism. It is found that periodic Nb impurities in KTaOs reveal coherent off-center displacements already at the smallest calculated concentratio… Show more
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