Physics – Condensed Matter – Materials Science
Scientific paper
1996-06-05
Phys. Rev. B 54 (1996) 2421
Physics
Condensed Matter
Materials Science
7 pages, 2 Postscript figures, uses psfig.tex. To be published in Phys.Rev.B 54, No.4 (1996)
Scientific paper
10.1103/PhysRevB.54.2421
In applying the semiempirical intermediate neglect of differential overlap (INDO) method based on the Hartree-Fock formalism to a cubic perovskite-based ferroelectric material KNbO3, it was demonstrated that the accuracy of the method is sufficient for adequately describing the small energy differences related to the ferroelectric instability. The choice of INDO parameters has been done for a system containing Nb. Based on the parametrization proposed, the electronic structure, equilibrium ground state structure of the orthorhombic and rhombohedral phases, and Gamma-TO phonon frequencies in cubic and rhombohedral phases of KNbO3 were calculated and found to be in good agreement with the experimental data and with the first-principles calculations available.
Borstel G.
Eglitis R. I.
Postnikov Andrei Viktor
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