Computer modeling of point defects, polarons, excitons, and surfaces in perovskite ferroelectrics

Gunnar Borstel; Robert I. Eglitis; Eugene A. Kotomin; Eugene Heifets

doi:10.1117/12.515775

8 August 2003 Computer modeling of point defects, polarons, excitons, and surfaces in perovskite ferroelectrics

Gunnar Borstel, Robert I. Eglitis, Eugene A. Kotomin, Eugene Heifets

Proceedings Volume 5122, Advanced Organic and Inorganic Optical Materials; (2003) https://doi.org/10.1117/12.515775
Event: 2003 Chapter books, 2003, Bellingham, WA, United States

Abstract

We review results of our recent large-scale computer simulations of point defects, excitons and polarons in ABO₃ perovskite crystals, focusing mostly on KNbO₃ and KTaO₃ as representative examples. We have calculated the atomic and electronic structure of defects, their optical absorption and defect-induced electron density redistribution. The majority of results are obtained using the quantum chemical method of the intermediate neglect of differential overlap (INDO) based on the Hartree-Frock formalism. The main findings are compared with results of ab initio Density Functional Theory (FP-LMTO) first-principles calculations. The results of the electronic structure calculations for different terminations of SrTiO₃ (100) thin films are discussed. These calculations are based on the ab initio Hartree-Fock (HF) method and Density Functional Theory (DFT). Results are compared with previous ab initio plane-wave LDA and classical Shell Model (SM) calculations. Calculated considerable increase of the Ti-O chemical bond nearby the surface is confirmed by experimental data.

Citation Download Citation

Gunnar Borstel, Robert I. Eglitis, Eugene A. Kotomin, and Eugene Heifets "Computer modeling of point defects, polarons, excitons, and surfaces in perovskite ferroelectrics", Proc. SPIE 5122, Advanced Organic and Inorganic Optical Materials, (8 August 2003); https://doi.org/10.1117/12.515775

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