First-principles and semi-empirical calculations for bound hole polarons in KNbO3
Materials Science
2009-10-31 v1
Abstract
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.
Cite
@article{arxiv.cond-mat/9903366,
title = {First-principles and semi-empirical calculations for bound hole polarons in KNbO3},
author = {E. A. Kotomin and R. I. Eglitis and A. V. Postnikov and G. Borstel and N. E. Christensen},
journal= {arXiv preprint arXiv:cond-mat/9903366},
year = {2009}
}
Comments
4 pages with 4 embedded postscript figures; to be published in Phys. Rev. B