Microscopic study of oxygen-vacancy defects in ferroelectric perovskites

被引：281

作者：

Park, CH ^{[1
]}

Chadi, DJ ^{[1
]}

机构：

[1] NEC Res Inst, Princeton, NJ 08540 USA

来源：

PHYSICAL REVIEW B | 1998年 / 57卷 / 22期

关键词：

D O I：

10.1103/PhysRevB.57.R13961

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

We investigate the nature of atomic relaxations around oxygen-vacancy defects in the ferroelectric perovskite PbTiO3 through first-principles pseudopotential total energy calculations. A tail-to-tail polarization is one of the patterns, that emerges from atomic relaxations around oxygen vacancies and its stability is found to be enhanced by charge trapping. Oxygen vacancies in Ti-O-Ti chains along the polarization axis are more favorable than those in Ti-O-Ti planes normal to the axis. The possible role of oxygen vacancies in fatigue and aging is discussed.

引用

页码：R13961 / R13964

页数：4

共 50 条

[1] First-principles study of the oxygen-vacancy in ferroelectric perovskites
Park, CH
Chadi, DJ
JOURNAL OF THE KOREAN PHYSICAL SOCIETY, 1998, 32 : S143 - S145
[2] Biradical states of oxygen-vacancy defects in α-quartz
Mashkovtsev, R. I.
Howarth, D. F.
Weil, J. A.
PHYSICAL REVIEW B, 2007, 76 (21)
[3] INVOLVEMENT OF OXYGEN-VACANCY DEFECTS IN ENHANCING OXYGEN DIFFUSION IN SILICON
OATES, AS
NEWMAN, RC
APPLIED PHYSICS LETTERS, 1986, 49 (05) : 262 - 264
[4] Microscopic study on migration of oxygen vacancy in ferroelectric perovskite oxide
Park, CH
JOURNAL OF THE KOREAN PHYSICAL SOCIETY, 2003, 42 : S1420 - S1424
[5] Key Role of Oxygen-Vacancy Electromigration in the Memristive Response of Ferroelectric Devices
Ferreyra, C.
Rengifo, M.
Sanchez, M. J.
Everhardt, A. S.
Noheda, B.
Rubi, D.
PHYSICAL REVIEW APPLIED, 2020, 14 (04):
[6] IR studies of oxygen-vacancy related defects in irradiated silicon
Londos, CA
Fytros, LG
Georgiou, GJ
DEFECT AND DIFFUSION FORUM, 1999, 172 : 1 - 31
[7] IR studies of oxygen-vacancy related defects in irradiated silicon
Londos, C.A.
Fytros, L.G.
Georgiou, G.J.
Diffusion and Defect Data. Pt A Defect and Diffusion Forum, 1999, 171 (01): : 1 - 32
[8] Oxygen-vacancy defects on BaTiO3 (001) surface:: a quantum chemical study
Duque, C
Stashans, A
PHYSICA B-CONDENSED MATTER, 2003, 336 (3-4) : 227 - 235
[9] A new ferroelectric phase of YMnO 3 induced by oxygen-vacancy ordering
Yu, R. (rcyu@aphy.iphy.ac.cn), 1600, Blackwell Publishing Inc., Postfach 10 11 61, 69451 Weinheim, Boschstrabe 12, 69469 Weinheim, Deutschland, 69469, Germany (97):
[10] A quantum-chemical study of oxygen-vacancy defects in PbTiO3 crystals
Stashans, Arvids
Serrano, Sheyla
Medina, Paul
PHYSICA B-CONDENSED MATTER, 2006, 381 (1-2) : 82 - 89

← 1 2 3 4 5 →