Quantum chemical calculations of KTN solid solutions

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

doi:10.1016/S0038-1098(98)00398-6

Quantum chemical calculations of KTN solid solutions

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

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

13 Citations (Scopus)

Abstract

The results of semi-empirical calculations for perovskite KNb_xTa_1-xO₃ (KTN) solid solutions are presented for x = 0.04, 0.11, 0.89, and 0.96. Quantum chemical method of the Intermediate Neglect of the Differential Overlap (INDO) was combined with 135- and 320-atom supercells. Analysis of the optimised atomic and electronic structure has clearly demonstrated that several nearest Nb atoms substituting for Ta in KTaO₃ - unlike Ta impurities in KNbO₃ - reveal the self-ordering effect, which probably triggers the ferroelectricity observed in KTN.

Original language	English
Pages (from-to)	333-336
Number of pages	4
Journal	Solid State Communications
Volume	108
Issue number	6
DOIs	https://doi.org/10.1016/S0038-1098(98)00398-6
Publication status	Published - 2 Oct 1998

Keywords

A. ferroelectrics
C. point defect
D. phase transitions

Access to Document

10.1016/S0038-1098(98)00398-6

Cite this

@article{1543ae76873142dd8fa22bb476438622,

title = "Quantum chemical calculations of KTN solid solutions",

abstract = "The results of semi-empirical calculations for perovskite KNbxTa1-xO3 (KTN) solid solutions are presented for x = 0.04, 0.11, 0.89, and 0.96. Quantum chemical method of the Intermediate Neglect of the Differential Overlap (INDO) was combined with 135- and 320-atom supercells. Analysis of the optimised atomic and electronic structure has clearly demonstrated that several nearest Nb atoms substituting for Ta in KTaO3 - unlike Ta impurities in KNbO3 - reveal the self-ordering effect, which probably triggers the ferroelectricity observed in KTN.",

keywords = "A. ferroelectrics, C. point defect, D. phase transitions",

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

year = "1998",

month = oct,

day = "2",

doi = "10.1016/S0038-1098(98)00398-6",

language = "English",

volume = "108",

pages = "333--336",

journal = "Solid State Communications",

issn = "0038-1098",

publisher = "Elsevier Ltd",

number = "6",

}

TY - JOUR

T1 - Quantum chemical calculations of KTN solid solutions

AU - Eglitis, R. I.

AU - Kotomin, E. A.

AU - Borstel, G.

PY - 1998/10/2

Y1 - 1998/10/2

N2 - The results of semi-empirical calculations for perovskite KNbxTa1-xO3 (KTN) solid solutions are presented for x = 0.04, 0.11, 0.89, and 0.96. Quantum chemical method of the Intermediate Neglect of the Differential Overlap (INDO) was combined with 135- and 320-atom supercells. Analysis of the optimised atomic and electronic structure has clearly demonstrated that several nearest Nb atoms substituting for Ta in KTaO3 - unlike Ta impurities in KNbO3 - reveal the self-ordering effect, which probably triggers the ferroelectricity observed in KTN.

AB - The results of semi-empirical calculations for perovskite KNbxTa1-xO3 (KTN) solid solutions are presented for x = 0.04, 0.11, 0.89, and 0.96. Quantum chemical method of the Intermediate Neglect of the Differential Overlap (INDO) was combined with 135- and 320-atom supercells. Analysis of the optimised atomic and electronic structure has clearly demonstrated that several nearest Nb atoms substituting for Ta in KTaO3 - unlike Ta impurities in KNbO3 - reveal the self-ordering effect, which probably triggers the ferroelectricity observed in KTN.

KW - A. ferroelectrics

KW - C. point defect

KW - D. phase transitions

UR - https://www.scopus.com/pages/publications/0032475659

U2 - 10.1016/S0038-1098(98)00398-6

DO - 10.1016/S0038-1098(98)00398-6

M3 - Article

AN - SCOPUS:0032475659

SN - 0038-1098

VL - 108

SP - 333

EP - 336

JO - Solid State Communications

JF - Solid State Communications

IS - 6

ER -

Quantum chemical calculations of KTN solid solutions

Abstract

Keywords

Access to Document

Other files and links

Fingerprint

Cite this