First-principles and semiempirical Hartree-Fock calculations for F centers in KNbO3 and Li impurities in KTaO3

Details First-principles and semiempirical Hartree-Fock calculations for F centers in KNbO3 and Li impurities in KTaO3 First-principles and semiempirical Hartree-Fock calculations for F centers in KNbO3 and Li impurities in KTaO3

1998-03-19

arxiv.org/abs/cond-mat/9803235v1

AIP Conference Proceedings 436 (1998) 207

Physics

Condensed Matter

Materials Science

10 pages, 4 figures, uses aipproc.sty. Presented at the Fifth Williamsburg Workshop on First-Principles Calculations for Ferro

Scientific paper

10.1063/1.56293

The LMTO method based on the density-functional theory and the semi-empirical INDO method based on the Hartree--Fock formalism are used for the supercell study of the F centers in cubic and orthorhombic ferroelectric KNbO3 crystals. Two electrons are found to be considerably delocalized even in the ground state of the defect. The absorption energies were calculated by means of the INDO method using the Delta-SCF scheme after a relaxation of atoms surrounding the F center. As an example of another type of point defect in perovskite, an isolated Li impurity in KTaO3 as well as interacting Li pairs are considered in the supercell approach, using the supercells of up to 270 atoms. The off-center Li displacement, reorientational energy barriers and the lattice relaxation around impurities are calculated. The results are compared with those obtained earlier within the shell model, revealing the relaxation pattern somehow different from the shell model estimations.

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