Semiempirical Hartree-Fock calculations for pure and Li-doped KTaO3
R. I. Eglitis, A. V. Postnikov, G. Borstel
Abstract
In extension of our previous study of KNbO3 by the semiempirical Hartree-Fock method we present parameterization and total-energy results for non-ferroelectric KTaO3 as a pure crystal (concentrating on the frozen phonon calculations) and that with Li impurities. The magnitudes of off-center Li displacements and the relaxation energies related to re-orientation of Li are calculated and compared with experimental estimates and earlier calculation results. The spatial extent of lattice relaxation around Li impurities and contributions from different neighbors to the relaxation energy are discussed.
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