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.
@article{arxiv.cond-mat/9812078,
title = {Computer simulations of defects in perovskite KNbO3 crystals},
author = {R. I. Eglitis and E. A. Kotomin and A. V. Postnikov and N. E. Christensen and M. A. Korotin and G. Borstel},
journal= {arXiv preprint arXiv:cond-mat/9812078},
year = {2007}
}
Comments
7 pages with 1 embedded postscript figure; submitted to the proceedings of the 2nd Asian Meeting on Ferroelectrics