Trapping of oxygen vacancies on twin walls of CaTiO3:: a computer simulation study

被引：113

作者：

Calleja, M ^{[1
]}

Dove, MT ^{[1
]}

Salje, EKH ^{[1
]}

机构：

[1] Univ Cambridge, Dept Earth Sci, Mineral Phys Grp, Cambridge CB2 3EQ, England

来源：

JOURNAL OF PHYSICS-CONDENSED MATTER | 2003年 / 15卷 / 14期

关键词：

D O I：

10.1088/0953-8984/15/14/305

中图分类号：

O469 [凝聚态物理学];

学科分类号：

070205 ;

摘要：

We have studied the atomic structure of [001]90degrees rotation twin walls in orthorhombic CaTiO3 (symmetry Pbnm) at low temperature (10 K) and their effects on oxygen vacancies. The wall thickness was found to be 2.3 nm at T much less than T-c and it was found that it is energetically favourable for such vacancies to reside in the wall, particularly when bridging titania ions in the (001) plane. The binding energy of an oxygen vacancy in the wall with respect to the bulk is calculated to be less than or equal to 1.2 eV.

引用

页码：2301 / 2307

页数：7

共 23 条

[1] Sheet superconductivity in twin walls:: experimental evidence of WO3-x [J].

Aird, A ;

Salje, EKH .

JOURNAL OF PHYSICS-CONDENSED MATTER, 1998, 10 (22) :L377-L380

[2]

Aird A, 2000, EUR PHYS J B, V15, P205

[3] First-principles calculations of an oxygen deficient Σ=3 (111) [10(1)over-bar] grain boundary in strontium titanate [J].

Astala, R ;

Bristowe, PD .

JOURNAL OF PHYSICS-CONDENSED MATTER, 2002, 14 (25) :6455-6467

[4] Anisotropic ionic transport in quartz: the effect of twin boundaries [J].

Calleja, M ;

Dove, MT ;

Salje, EKH .

JOURNAL OF PHYSICS-CONDENSED MATTER, 2001, 13 (42) :9445-9454

[5]

CALLEJA M, 2003, UNPUB MODELL SIMUL M

[6] Ab initio study of oxygen vacancies in BaTiO3 [J].

Donnerberg, H ;

Birkholz, A .

JOURNAL OF PHYSICS-CONDENSED MATTER, 2000, 12 (38) :8239-8247

[7] GULP: A computer program for the symmetry-adapted simulation of solids [J].

Gale, JD .

JOURNAL OF THE CHEMICAL SOCIETY-FARADAY TRANSACTIONS, 1997, 93 (04) :629-637

[8] The effect of transformation twins on the seismic-frequency mechanical properties of polycrystalline Ca1-xSrxTiO3 perovskite [J].

Harrison, RJ ;

Redfern, SAT ;

Street, J .

AMERICAN MINERALOGIST, 2003, 88 (04) :574-582

[9] The influence of transformation twins on the seismic-frequency elastic and anelastic properties of perovskite:: dynamical mechanical analysis of single crystal LaAlO3 [J].

Harrison, RJ ;

Redfern, SA .

PHYSICS OF THE EARTH AND PLANETARY INTERIORS, 2002, 134 (3-4) :253-272

[10] Phase transitions in perovskite at elevated temperatures - a powder neutron diffraction study [J].

Kennedy, BJ ;

Howard, CJ ;

Chakoumakos, BC .

JOURNAL OF PHYSICS-CONDENSED MATTER, 1999, 11 (06) :1479-1488

← 1 2 3 →