Semi-empirical calculations of hole polarons in MgO and KNbO3 crystals

R. I. Eglitis; E. A. Kotomin; G. Borstel

doi:10.1002/(SICI)1521-3951(199807)208:1<15::AID-PSSB15>3.0.CO;2-5

Semi-empirical calculations of hole polarons in MgO and KNbO₃ crystals

R. I. Eglitis^*
, E. A. Kotomin
, 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

Osnabrück University
Aarhus University

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

13 Citations (Scopus)

Abstract

The semi-empirical quantum chemical INDO method has been used for cluster and large unit cell calculations of hole polarons bound to a cation vacancy in highly ionic MgO and partly covalent perovskite KNbO₃. In both cases a hole is well localized on an oxygen atom displaced towards the vacancy. The calculated optical and thermal ionization energies for V^- and V⁰ centers are in excellent agreement with experimental data for MgO. In KNbO₃ we predict the existence of one-site and two-site (molecular) polarons with close absorption energies (≈1 eV). The relevant experimental data are discussed.

Original language	English
Pages (from-to)	15-20
Number of pages	6
Journal	Physica Status Solidi (B): Basic Research
Volume	208
Issue number	1
DOIs	https://doi.org/10.1002/(SICI)1521-3951(199807)208:1<15::AID-PSSB15>3.0.CO;2-5
Publication status	Published - Jul 1998

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title = "Semi-empirical calculations of hole polarons in MgO and KNbO3 crystals",

abstract = "The semi-empirical quantum chemical INDO method has been used for cluster and large unit cell calculations of hole polarons bound to a cation vacancy in highly ionic MgO and partly covalent perovskite KNbO3. In both cases a hole is well localized on an oxygen atom displaced towards the vacancy. The calculated optical and thermal ionization energies for V- and V0 centers are in excellent agreement with experimental data for MgO. In KNbO3 we predict the existence of one-site and two-site (molecular) polarons with close absorption energies (≈1 eV). The relevant experimental data are discussed.",

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

year = "1998",

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T1 - Semi-empirical calculations of hole polarons in MgO and KNbO3 crystals

AU - Eglitis, R. I.

AU - Kotomin, E. A.

AU - Borstel, G.

PY - 1998/7

Y1 - 1998/7

N2 - The semi-empirical quantum chemical INDO method has been used for cluster and large unit cell calculations of hole polarons bound to a cation vacancy in highly ionic MgO and partly covalent perovskite KNbO3. In both cases a hole is well localized on an oxygen atom displaced towards the vacancy. The calculated optical and thermal ionization energies for V- and V0 centers are in excellent agreement with experimental data for MgO. In KNbO3 we predict the existence of one-site and two-site (molecular) polarons with close absorption energies (≈1 eV). The relevant experimental data are discussed.

AB - The semi-empirical quantum chemical INDO method has been used for cluster and large unit cell calculations of hole polarons bound to a cation vacancy in highly ionic MgO and partly covalent perovskite KNbO3. In both cases a hole is well localized on an oxygen atom displaced towards the vacancy. The calculated optical and thermal ionization energies for V- and V0 centers are in excellent agreement with experimental data for MgO. In KNbO3 we predict the existence of one-site and two-site (molecular) polarons with close absorption energies (≈1 eV). The relevant experimental data are discussed.

UR - https://www.scopus.com/pages/publications/0032399677

U2 - 10.1002/(SICI)1521-3951(199807)208:1<15::AID-PSSB15>3.0.CO;2-5

DO - 10.1002/(SICI)1521-3951(199807)208:1<15::AID-PSSB15>3.0.CO;2-5

M3 - Article

AN - SCOPUS:0032399677

SN - 0370-1972

VL - 208

SP - 15

EP - 20

JO - Physica Status Solidi (B): Basic Research

JF - Physica Status Solidi (B): Basic Research

IS - 1

ER -

Semi-empirical calculations of hole polarons in MgO and KNbO₃ crystals

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