Computer simulations of defects in perovskite KNbO3 crystals

2); (2) Institute of Solid State Physics; 3); (3) Osnabrueck University; (4) University of Aarhus; (5) Institute of Metal Physics; A. V. Postnikov (3); Denmark; E. A. Kotomin (2; G. Borstel (3) ((1) IMRE

arxiv: cond-mat/9812078 · v1 · submitted 1998-12-04 · ❄️ cond-mat.mtrl-sci

Computer simulations of defects in perovskite KNbO3 crystals

R. I. Eglitis (1 , 2) , E. A. Kotomin (2 , 3) , A. V. Postnikov (3) , N. E. Christensen (4) , M. A. Korotin (5) , G. Borstel (3) ((1) IMRE

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National University of Singapore (2) Institute of Solid State Physics Riga Latvia (3) Osnabrueck University Germany (4) University of Aarhus Denmark (5) Institute of Metal Physics Yekaterinburg Russia)

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classification ❄️ cond-mat.mtrl-sci

keywords defectsknbo3perovskitepolaronsabsorptionapproachbasicbeen

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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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Computer simulations of defects in perovskite KNbO3 crystals

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