Semi-empirical INDO and shell-model calculations for perovskites

P. W.M. Jacobs; E. A. Kotomin; R. I. Eglitis

doi:10.1080/10420159908245962

Semi-empirical INDO and shell-model calculations for perovskites

P. W.M. Jacobs^*
, E. A. Kotomin
, R. I. Eglitis

^*Corresponding author for this work

Laboratory of Kinetics in Self-Organizing Systems, Institute of Solid State Physics

Western University
Osnabrück University

Research output: Contribution to journal › Conference article › peer-review

3 Citations (Scopus)

Abstract

Structural, phonon and some elastic and dielectric properties have been calculated for various paraelectric or ferroelectric phases of the perovskites KNbO₃ and SrTiO₃ using either the semi-empirical INDO (Intermediate Neglect of Differential Overlap) method or a temperature-dependent shell model. The INDO method was used to calculate the energy changes resulting from [100], [110] or [111] displacements of Nb atoms in the cubic perovskite cell of KNbO₃ at 0 K. The conventional shell model gives a good account of the elastic, dielectric and phonon properties of the cubic phase of strontium titanate at room temperature, but difficulties remain in modelling the permittivity and elastic properties of KNbO₃.

Original language	English
Pages (from-to)	243-247
Number of pages	5
Journal	Radiation Effects and Defects in Solids
Volume	151
Issue number	1
DOIs	https://doi.org/10.1080/10420159908245962
Publication status	Published - 1999
Event	Proceedings of the 1998 8th Europhysical Conference on Defects in Insulating Materials, EURODIM 98 - Keele, UK Duration: 6 Jun 1998 → 11 Jun 1998

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title = "Semi-empirical INDO and shell-model calculations for perovskites",

abstract = "Structural, phonon and some elastic and dielectric properties have been calculated for various paraelectric or ferroelectric phases of the perovskites KNbO3 and SrTiO3 using either the semi-empirical INDO (Intermediate Neglect of Differential Overlap) method or a temperature-dependent shell model. The INDO method was used to calculate the energy changes resulting from [100], [110] or [111] displacements of Nb atoms in the cubic perovskite cell of KNbO3 at 0 K. The conventional shell model gives a good account of the elastic, dielectric and phonon properties of the cubic phase of strontium titanate at room temperature, but difficulties remain in modelling the permittivity and elastic properties of KNbO3.",

author = "Jacobs, \{P. W.M.\} and Kotomin, \{E. A.\} and Eglitis, \{R. I.\}",

year = "1999",

doi = "10.1080/10420159908245962",

language = "English",

volume = "151",

pages = "243--247",

journal = "Radiation Effects and Defects in Solids",

issn = "1042-0150",

publisher = "Taylor and Francis Ltd.",

number = "1",

note = "Proceedings of the 1998 8th Europhysical Conference on Defects in Insulating Materials, EURODIM 98 ; Conference date: 06-06-1998 Through 11-06-1998",

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TY - JOUR

T1 - Semi-empirical INDO and shell-model calculations for perovskites

AU - Jacobs, P. W.M.

AU - Kotomin, E. A.

AU - Eglitis, R. I.

PY - 1999

Y1 - 1999

N2 - Structural, phonon and some elastic and dielectric properties have been calculated for various paraelectric or ferroelectric phases of the perovskites KNbO3 and SrTiO3 using either the semi-empirical INDO (Intermediate Neglect of Differential Overlap) method or a temperature-dependent shell model. The INDO method was used to calculate the energy changes resulting from [100], [110] or [111] displacements of Nb atoms in the cubic perovskite cell of KNbO3 at 0 K. The conventional shell model gives a good account of the elastic, dielectric and phonon properties of the cubic phase of strontium titanate at room temperature, but difficulties remain in modelling the permittivity and elastic properties of KNbO3.

AB - Structural, phonon and some elastic and dielectric properties have been calculated for various paraelectric or ferroelectric phases of the perovskites KNbO3 and SrTiO3 using either the semi-empirical INDO (Intermediate Neglect of Differential Overlap) method or a temperature-dependent shell model. The INDO method was used to calculate the energy changes resulting from [100], [110] or [111] displacements of Nb atoms in the cubic perovskite cell of KNbO3 at 0 K. The conventional shell model gives a good account of the elastic, dielectric and phonon properties of the cubic phase of strontium titanate at room temperature, but difficulties remain in modelling the permittivity and elastic properties of KNbO3.

UR - https://www.scopus.com/pages/publications/0033281424

U2 - 10.1080/10420159908245962

DO - 10.1080/10420159908245962

M3 - Conference article

AN - SCOPUS:0033281424

SN - 1042-0150

VL - 151

SP - 243

EP - 247

JO - Radiation Effects and Defects in Solids

JF - Radiation Effects and Defects in Solids

IS - 1

T2 - Proceedings of the 1998 8th Europhysical Conference on Defects in Insulating Materials, EURODIM 98

Y2 - 6 June 1998 through 11 June 1998

ER -

Semi-empirical INDO and shell-model calculations for perovskites

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