The effect of B site cations on the electronic structure of para-electric KTa1/2Nb1/2O3 crystal

Yanqing Shen; Zhongxiang Zhou

doi:10.1016/j.jallcom.2007.11.097

The effect of B site cations on the electronic structure of para-electric 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

Ultra-soft pseudopotential within the local density approximation was used to investigate the geometry and electronic structures of para-electric solid solution KTa_1/2Nb_1/2O₃ (KTN) crystal. Three arrangements of B site cations (three modes) were presented. The geometry structures, band structures, and density of states were calculated. The difference of the calculated properties were compared among the three modes, and it is found that BO₆ octahedron and K-O bond lengths as well as partial density of states of O atoms are significantly different for three modes. Hence, it is proved that the effect of B site cations influences the geometry and electronic structure of para-electric KTN evidently.

Original language	English
Pages (from-to)	525-529
Number of pages	5
Journal	Journal of Alloys and Compounds
Volume	466
Issue number	1-2
DOIs	https://doi.org/10.1016/j.jallcom.2007.11.097
State	Published - 20 Oct 2008

Keywords

Band structures
Density of states
Geometry structures
The effect of B site cations

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10.1016/j.jallcom.2007.11.097

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title = "The effect of B site cations on the electronic structure of para-electric KTa1/2Nb1/2O3 crystal",

abstract = "Ultra-soft pseudopotential within the local density approximation was used to investigate the geometry and electronic structures of para-electric solid solution KTa1/2Nb1/2O3 (KTN) crystal. Three arrangements of B site cations (three modes) were presented. The geometry structures, band structures, and density of states were calculated. The difference of the calculated properties were compared among the three modes, and it is found that BO6 octahedron and K-O bond lengths as well as partial density of states of O atoms are significantly different for three modes. Hence, it is proved that the effect of B site cations influences the geometry and electronic structure of para-electric KTN evidently.",

keywords = "Band structures, Density of states, Geometry structures, The effect of B site cations",

author = "Yanqing Shen and Zhongxiang Zhou",

year = "2008",

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T1 - The effect of B site cations on the electronic structure of para-electric KTa1/2Nb1/2O3 crystal

AU - Shen, Yanqing

AU - Zhou, Zhongxiang

PY - 2008/10/20

Y1 - 2008/10/20

N2 - Ultra-soft pseudopotential within the local density approximation was used to investigate the geometry and electronic structures of para-electric solid solution KTa1/2Nb1/2O3 (KTN) crystal. Three arrangements of B site cations (three modes) were presented. The geometry structures, band structures, and density of states were calculated. The difference of the calculated properties were compared among the three modes, and it is found that BO6 octahedron and K-O bond lengths as well as partial density of states of O atoms are significantly different for three modes. Hence, it is proved that the effect of B site cations influences the geometry and electronic structure of para-electric KTN evidently.

AB - Ultra-soft pseudopotential within the local density approximation was used to investigate the geometry and electronic structures of para-electric solid solution KTa1/2Nb1/2O3 (KTN) crystal. Three arrangements of B site cations (three modes) were presented. The geometry structures, band structures, and density of states were calculated. The difference of the calculated properties were compared among the three modes, and it is found that BO6 octahedron and K-O bond lengths as well as partial density of states of O atoms are significantly different for three modes. Hence, it is proved that the effect of B site cations influences the geometry and electronic structure of para-electric KTN evidently.

KW - Band structures

KW - Density of states

KW - Geometry structures

KW - The effect of B site cations

UR - https://www.scopus.com/pages/publications/50649105697

U2 - 10.1016/j.jallcom.2007.11.097

DO - 10.1016/j.jallcom.2007.11.097

M3 - 文章

AN - SCOPUS:50649105697

SN - 0925-8388

VL - 466

SP - 525

EP - 529

JO - Journal of Alloys and Compounds

JF - Journal of Alloys and Compounds

IS - 1-2

ER -

The effect of B site cations on the electronic structure of para-electric KTa_1/2Nb_1/2O₃ crystal

Abstract

Keywords

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