First-principles and semi-empirical calculations for bound hole polarons in KNbO3

2); (2) Institute of Solid State Physics; (3) University of Aarhus; A. V. Postnikov (1); Denmark); E. A. Kotomin (1; G. Borstel (1); Germany; Latvia; N. E. Christensen (3) ((1) Osnabrueck University

arxiv: cond-mat/9903366 · v1 · submitted 1999-03-24 · ❄️ cond-mat.mtrl-sci

First-principles and semi-empirical calculations for bound hole polarons in KNbO3

E. A. Kotomin (1 , 2) , R. I. Eglitis (1 , A. V. Postnikov (1) , G. Borstel (1) , N. E. Christensen (3) ((1) Osnabrueck University , Germany , (2) Institute of Solid State Physics

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Riga Latvia (3) University of Aarhus Denmark)

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classification ❄️ cond-mat.mtrl-sci

keywords holepolaronsatomformalismknbo3semi-empiricalabsorptionbound

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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.

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First-principles and semi-empirical calculations for bound hole polarons in KNbO3

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