Computer simulations of defects in perovskite KNbO3 crystals

Details Computer simulations of defects in perovskite KNbO3 crystals Computer simulations of defects in perovskite KNbO3 crystals

1998-12-04

arxiv.org/abs/cond-mat/9812078v1

Physics

Condensed Matter

Materials Science

7 pages with 1 embedded postscript figure; submitted to the proceedings of the 2nd Asian Meeting on Ferroelectrics

Scientific paper

An ab initio LMTO approach and semi-empirical quantum chemical INDO method have been used for supercell calculations of basic point defects - F-type centers and hole polarons bound to cation vacancy - in partly covalent perovskite KNbO3. We predict the existence of both one-site and two-site (molecular) polarons with close absorption energies (~ 1 eV). The relevant experimental data are discussed and interpreted.

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