First principles studies of SnTiO3 perovskite as potential environmentally benign ferroelectric material

被引：69

作者：

Matar, S. F. ^{[1
]}

Baraille, I. ^{[2
]}

Subramanian, M. A. ^{[3
]}

机构：

[1] Univ Bordeaux, ICMCB, CNRS, F-33608 Pessac, France

[2] Univ Pau & Pays Adour, IPREM, F-64053 Pau, France

[3] Oregon State Univ, Dept Chem, Corvallis, OR 97331 USA

来源：

CHEMICAL PHYSICS | 2009年 / 355卷 / 01期

关键词：

DFT; Ferroelectric materials; ASW; VASP; LDA; Photons; Dielectric properties; BRILLOUIN-ZONE INTEGRATIONS; ELECTRONIC-STRUCTURE; AB-INITIO; CRYSTALLINE COMPOUNDS; ENERGY; ACCURATE; PSEUDOPOTENTIALS; IMPLEMENTATION; FORMALISM; CODE;

D O I：

10.1016/j.chemphys.2008.11.002

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

In the context of the search for environment-respectful, lead- and bismuth-free chemical compounds for devices such as actuators, SnTiO3 (ST) is investigated from first principles within DFT. Full geometry optimization provides a stable tetragonal structure relative to cubic one. From the equation of state the equilibrium volume of SnTiO3 is found smaller than ferroelectric PbTiO3 (PT) in agreement with a smaller Sn2+ radius. While ionic displacements exhibit similar trends between ST and PT, a larger tetragonality (c/a ratio) for ST results in a larger polarization, P-ST = 1.1 cm(-2). Within ST analyzes of site projected density of states and chemical bonding indicate a reinforcement of the bond covalence with respect to Pb homologue. Both PT and ST exhibit anomalous large effective charges and the dielectric constant of ST is calculated larger than PT. (C) 2008 Elsevier B.V. All rights reserved.

引用

页码：43 / 49

页数：7

共 39 条

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