First-principles and semi-empirical calculations for bound hole polarons in KNbO3

Details First-principles and semi-empirical calculations for bound hole polarons in KNbO3 First-principles and semi-empirical calculations for bound hole polarons in KNbO3

1999-03-24

arxiv.org/abs/cond-mat/9903366v1

Phys. Rev. B 60(1), p.1-5 (1999)

Physics

Condensed Matter

Materials Science

4 pages with 4 embedded postscript figures; to be published in Phys. Rev. B

Scientific paper

10.1103/PhysRevB.60.1

The ab initio linear muffin-tin-orbital (LMTO) formalism and the semi-empirical method of the Intermediate Neglect of the Differential Overlap (INDO) based on the Hartree-Fock formalism are combined for the study of the hole polarons (a hole trapped nearby the cation vacancy) in a cubic phase of KNbO3 perovskite crystals. The 40-atom and 320-atom supercells were used, respectively. We predict existence of both, one-site and two-site (molecular) polarons with close optical absorption energies (0.9 eV and 0.95 eV). The relevant experimental data are discussed.

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