Computer simulations of defects in perovskite KNbO3 crystals

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

doi:10.1080/00150199908224320

Computer simulations of defects in perovskite KNbO₃ crystals

R. I. Eglitis^*
, E. A. Kotomin
, A. V. Postnikov
, N. E. Christensen
, M. A. Korotin
, G. Borstel

^*Corresponding author for this work

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

National University of Singapore
Osnabrück University
Aarhus University
Institute of Metal Physics

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

8 Citations (Scopus)

Abstract

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.

Original language	English
Pages (from-to)	69-75
Number of pages	7
Journal	Ferroelectrics
Volume	229
Issue number	1-4
DOIs	https://doi.org/10.1080/00150199908224320
Publication status	Published - 1999

Keywords

ab initio and semi-empirical methods
Atomic and electronic structure
Ferroelectrics
Polarons
Vacancies

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10.1080/00150199908224320

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abstract = "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.",

keywords = "ab initio and semi-empirical methods, Atomic and electronic structure, Ferroelectrics, Polarons, Vacancies",

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

year = "1999",

doi = "10.1080/00150199908224320",

language = "English",

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journal = "Ferroelectrics",

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TY - JOUR

T1 - Computer simulations of defects in perovskite KNbO3 crystals

AU - Eglitis, R. I.

AU - Kotomin, E. A.

AU - Postnikov, A. V.

AU - Christensen, N. E.

AU - Korotin, M. A.

AU - Borstel, G.

PY - 1999

Y1 - 1999

N2 - 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.

AB - 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.

KW - ab initio and semi-empirical methods

KW - Atomic and electronic structure

KW - Ferroelectrics

KW - Polarons

KW - Vacancies

UR - https://www.scopus.com/pages/publications/0002406498

U2 - 10.1080/00150199908224320

DO - 10.1080/00150199908224320

M3 - Article

AN - SCOPUS:0002406498

SN - 0015-0193

VL - 229

SP - 69

EP - 75

JO - Ferroelectrics

JF - Ferroelectrics

IS - 1-4

ER -

Computer simulations of defects in perovskite KNbO₃ crystals

Abstract

Keywords

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