Semi-empirical Hartree-Fock calculations for KNbO3 and KTaO3

R. I. Eglitis; A. V. Postnikov; G. Borstel

doi:10.1117/12.266525

4 February 1997 Semi-empirical Hartree-Fock calculations for KNbO₃ and KTaO₃

R. I. Eglitis, A. V. Postnikov, G. Borstel

Proceedings Volume 2967, Optical Inorganic Dielectric Materials and Devices; (1997) https://doi.org/10.1117/12.266525
Event: International Conference on Advanced Optical Materials and Devices, 1996, Riga, Latvia

Abstract

As a first step in modeling the electronic structure of Perovskite-type ferroelectric mixed crystals K(Nb,Ta)O₃, semiempirical calculations for pure KNbO₃ and KTaO₃ are performed with the intermediate neglect of the differential overlap (INDO) quantum chemical method. The calculations are mostly done for 40-atom supercells. The choice of the INDO parameters based on the comparison of results with ab initio and experimental data is discussed. INDO results for the equilibrium geometry and the (Gamma) -TO phonon frequencies are given. The results show that the accuracy of the INDO method is sufficient for reliably reproducing the energy differences on the order of 1 mRy (per formula unit) scale which are typical when dealing with ferroelectric instabilities.

Citation Download Citation

R. I. Eglitis, A. V. Postnikov, and G. Borstel "Semi-empirical Hartree-Fock calculations for KNbO₃ and KTaO₃", Proc. SPIE 2967, Optical Inorganic Dielectric Materials and Devices, (4 February 1997); https://doi.org/10.1117/12.266525

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