The effect of B site cations on optical properties of paraelectric KTa1/2Nb1/2O3 crystal

Yanqing Shen; Zhongxiang Zhou

doi:10.1016/j.commatsci.2007.05.020

The effect of B site cations on optical properties of paraelectric KTa_1/2Nb_1/2O₃ crystal

Yanqing Shen^*
, Zhongxiang Zhou

^*Corresponding author for this work

School of Physics

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

2 Scopus citations

Abstract

The effect of B site cations on the optical properties of paraelectric solid solution KTa_1/2Nb_1/2O₃ crystal has been studied by means of density functional theory. Three arrangements of B site cations are presented. The optimized lattice parameters are in good agreement with the experimental values. Reflectivity, refractive index and optical conductivity are investigated. The calculated optical properties are very close to the results of other researchers. It is found that the B site cations ordering obviously influences the optical properties of KTN crystal.

Original language	English
Pages (from-to)	542-546
Number of pages	5
Journal	Computational Materials Science
Volume	41
Issue number	4
DOIs	https://doi.org/10.1016/j.commatsci.2007.05.020
State	Published - Feb 2008

Keywords

Density functional theory
Extinction coefficient
KTaNbO
Optical conductivity
Reflectivity
Refractive index

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10.1016/j.commatsci.2007.05.020

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title = "The effect of B site cations on optical properties of paraelectric KTa1/2Nb1/2O3 crystal",

abstract = "The effect of B site cations on the optical properties of paraelectric solid solution KTa1/2Nb1/2O3 crystal has been studied by means of density functional theory. Three arrangements of B site cations are presented. The optimized lattice parameters are in good agreement with the experimental values. Reflectivity, refractive index and optical conductivity are investigated. The calculated optical properties are very close to the results of other researchers. It is found that the B site cations ordering obviously influences the optical properties of KTN crystal.",

keywords = "Density functional theory, Extinction coefficient, KTaNbO, Optical conductivity, Reflectivity, Refractive index",

author = "Yanqing Shen and Zhongxiang Zhou",

year = "2008",

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doi = "10.1016/j.commatsci.2007.05.020",

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T1 - The effect of B site cations on optical properties of paraelectric KTa1/2Nb1/2O3 crystal

AU - Shen, Yanqing

AU - Zhou, Zhongxiang

PY - 2008/2

Y1 - 2008/2

N2 - The effect of B site cations on the optical properties of paraelectric solid solution KTa1/2Nb1/2O3 crystal has been studied by means of density functional theory. Three arrangements of B site cations are presented. The optimized lattice parameters are in good agreement with the experimental values. Reflectivity, refractive index and optical conductivity are investigated. The calculated optical properties are very close to the results of other researchers. It is found that the B site cations ordering obviously influences the optical properties of KTN crystal.

AB - The effect of B site cations on the optical properties of paraelectric solid solution KTa1/2Nb1/2O3 crystal has been studied by means of density functional theory. Three arrangements of B site cations are presented. The optimized lattice parameters are in good agreement with the experimental values. Reflectivity, refractive index and optical conductivity are investigated. The calculated optical properties are very close to the results of other researchers. It is found that the B site cations ordering obviously influences the optical properties of KTN crystal.

KW - Density functional theory

KW - Extinction coefficient

KW - KTaNbO

KW - Optical conductivity

KW - Reflectivity

KW - Refractive index

UR - https://www.scopus.com/pages/publications/38649106094

U2 - 10.1016/j.commatsci.2007.05.020

DO - 10.1016/j.commatsci.2007.05.020

M3 - 文章

AN - SCOPUS:38649106094

SN - 0927-0256

VL - 41

SP - 542

EP - 546

JO - Computational Materials Science

JF - Computational Materials Science

IS - 4

ER -

The effect of B site cations on optical properties of paraelectric KTa_1/2Nb_1/2O₃ crystal

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Keywords

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