First-principles and semiempirical calculations for bound-hole polarons in KNbO3

E. A. Kotomin; R. I. Eglitis; A. V. Postnikov; G. Borstel; N. E. Christensen

doi:10.1103/PhysRevB.60.1

First-principles and semiempirical calculations for bound-hole polarons in KNbO₃

E. A. Kotomin
, R. I. Eglitis
, A. V. Postnikov
, G. Borstel
, N. E. Christensen

Laboratory of Kinetics in Self-Organizing Systems, Institute of Solid State Physics
Laboratory of Computer Modeling of Electronic Structure of Solids, Institute of Solid State Physics

Osnabrück University
Aarhus University

Research output: Contribution to journal › Article › peer-review

55 Citations (Scopus)

Abstract

The ab initio linear muffin-tin-orbital formalism and the semiempirical method of the intermediate neglect of the differential overlap 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 the 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.

Original language	English
Pages (from-to)	1-5
Number of pages	5
Journal	Physical Review B - Condensed Matter and Materials Physics
Volume	60
Issue number	1
DOIs	https://doi.org/10.1103/PhysRevB.60.1
Publication status	Published - 1999

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10.1103/PhysRevB.60.1

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abstract = "The ab initio linear muffin-tin-orbital formalism and the semiempirical method of the intermediate neglect of the differential overlap 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 the 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.",

author = "Kotomin, \{E. A.\} and Eglitis, \{R. I.\} and Postnikov, \{A. V.\} and G. Borstel and Christensen, \{N. E.\}",

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T1 - First-principles and semiempirical calculations for bound-hole polarons in KNbO3

AU - Kotomin, E. A.

AU - Eglitis, R. I.

AU - Postnikov, A. V.

AU - Borstel, G.

AU - Christensen, N. E.

PY - 1999

Y1 - 1999

N2 - The ab initio linear muffin-tin-orbital formalism and the semiempirical method of the intermediate neglect of the differential overlap 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 the 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.

AB - The ab initio linear muffin-tin-orbital formalism and the semiempirical method of the intermediate neglect of the differential overlap 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 the 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.

UR - https://www.scopus.com/pages/publications/0001498729

U2 - 10.1103/PhysRevB.60.1

DO - 10.1103/PhysRevB.60.1

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JO - Physical Review B - Condensed Matter and Materials Physics

JF - Physical Review B - Condensed Matter and Materials Physics

IS - 1

ER -

First-principles and semiempirical calculations for bound-hole polarons in KNbO₃

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