First principles calculation on structural and lattice dynamic of SnTiO3 and SnZrO3

被引：18

作者：

Taib, M. F. M. ^{[1
]}

Yaakob, M. K. ^{[1
]}

Hassan, O. H. ^{[2
]}

Chandra, Amreesh ^{[3
]}

Arof, A. K. ^{[4
]}

Yahya, M. Z. A. ^{[5
]}

机构：

[1] Univ Teknol MARA, Fac Sci Appl, Shah Alam 40450, Malaysia

[2] Univ Teknol MARA, Fac Arts & Design, Dept Ceram, Shah Alam 40450, Malaysia

[3] Indian Inst Technol, Dept Phys & Meteorol, Kharagpur 721302, W Bengal, India

[4] Univ Malaya, Dept Phys, Kuala Lumpur 50603, Malaysia

[5] Natl Def Univ Malaysia, Fac Sci & Def Technol, Kuala Lumpur 57000, Malaysia

来源：

CERAMICS INTERNATIONAL | 2013年 / 39卷

关键词：

Paraelectric; Density of state; Lattice dynamic; Geometry optimization; PEROVSKITE; 1ST-PRINCIPLES;

D O I：

10.1016/j.ceramint.2012.10.081

中图分类号：

TQ174 [陶瓷工业]; TB3 [工程材料学];

学科分类号：

0805 ; 080502 ;

摘要：

The geometry optimization, density of state (DOS) and lattice dynamic (born effective charges (BEC) and phonon dispersion) of SnTiO3 (STO) and SnZrO3 (SZO) cubic are investigated via first-principles computational methods. The results of DOS show that effect of different B-site cation-(Ti 3d, Zr 4d) states play an important role in chemical interaction particularly in changing of covalency between O2p and cation Sn-5p in STO and SZO, respectively. The BEC calculation shows the anomalous contribution to the Sn charge for both compound STO and SZO beyond the nominal charge of +2. Moreover, the replacement of Ti in STO by Zr strongly modifies the B-O interaction, suppressing the involvement change in nature of the unstable modes of SnZrO3. The results were compared and showed in good agreement with other calculated values using different methods. (C) 2012 Elsevier Ltd and Techna Group S.r.l. All rights reserved.

引用

页码：S297 / S300

页数：4

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