First-principles study on the tendency to ferroelectricity of CaTiO3

被引：35

作者：

Wang, YX ^{[1
]}

Zhong, WL ^{[1
]}

Wang, CL ^{[1
]}

Zhang, PL ^{[1
]}

机构：

[1] Shandong Univ, Dept Phys, Jinan 250100, Peoples R China

来源：

SOLID STATE COMMUNICATIONS | 2001年 / 117卷 / 08期

关键词：

ferroelectrics; electronic band structure; phase transitions;

D O I：

10.1016/S0038-1098(00)00510-X

中图分类号：

O469 [凝聚态物理学];

学科分类号：

070205 ;

摘要：

The electronic structure of incipient ferroelectric CaTiO3 is presented. The full potential linearized augmented plane wave method is used and exchange-correlation effects are treated by the generalized gradient approximation. In order to understand the incipient ferroelectricity of CaTiO3, the total energy, the density of states, the electric field gradient (EFG) and the band structure were calculated. From the total energy analysis, we conclude that CaTiO3 has a tendency to ferroelectricity. This is consistent with the analysis of the EFG. Like other perovskite ABO(3) ferroelectrics, there is a hybridization between Ti 3d and O 2p, which is responsible for the tendency to ferroelectricity. (C) 2001 Published by Elsevier Science Ltd.

引用

页码：461 / 464

页数：4

共 50 条

[1] First-principles study of NO oxidation on Pt/CaTiO3 interface
Li, Huailong
Duan, Xiangmei
Suo, Yange
Zhang, Qiuju
Chen, Liang
[J]. COMPUTATIONAL AND THEORETICAL CHEMISTRY, 2015, 1066 : 88 - 93
[2] First-principles calculations of lattice dynamics in CdTiO3 and CaTiO3: Phase stability and ferroelectricity
Moriwake, Hiroki
Kuwabara, Akihide
Fisher, Craig A. J.
Taniguchi, Hiroki
Itoh, Mitsuru
Tanaka, Isao
[J]. PHYSICAL REVIEW B, 2011, 84 (10)
[3] Strain-induced ferroelectricity in orthorhombic CaTiO3 from first principles
Eklund, C. -J.
Fennie, C. J.
Rabe, K. M.
[J]. PHYSICAL REVIEW B, 2009, 79 (22):
[4] First-principles study of CaTiO3 oxygen-vacancies (001) surface
Wang, Hanying
Wang, Guozhang
Wei, Xiumei
Cui, Jie
[J]. PHYSICA B-CONDENSED MATTER, 2012, 407 (19) : 3970 - 3974
[5] First-principles study of the pressure-induced phase transition in CaTiO3
Wu, XA
Dong, YH
Qin, S
Abbas, M
Wu, ZY
[J]. SOLID STATE COMMUNICATIONS, 2005, 136 (07) : 416 - 420
[6] First principles study on the optical properties of cubic CaTiO3
Wang, YX
Zhong, WL
Wang, CL
Zhang, PL
[J]. PHYSICS LETTERS A, 2001, 291 (4-5) : 338 - 342
[7] First-principles study of the (001) surface of cubic CaTiO3 -: art. no. 035411
Wang, YX
Arai, M
Sasaki, T
Wang, CL
[J]. PHYSICAL REVIEW B, 2006, 73 (03)
[8] Native defects and Pr impurities in orthorhombic CaTiO3 by first-principles calculations
Zhu, Ailing
Wang, Jianchuan
Zhao, Dongdong
Du, Yong
[J]. PHYSICA B-CONDENSED MATTER, 2011, 406 (13) : 2697 - 2702
[9] First-Principles Calculations of the Atomic and Electronic Structure of CaTiO3 (111) Surfaces
Eglitis, R. I.
[J]. FERROELECTRICS, 2011, 424 : 1 - 6
[10] First principles study of electronic structure and optical properties of CaTiO3
S. Saha
T.P. Sinha
A. Mookerjee
[J]. The European Physical Journal B - Condensed Matter and Complex Systems, 2000, 18 : 207 - 214

← 1 2 3 4 5 →