Energy levels of oxygen vacancies in BiFeO3 by screened exchange

被引：126

作者：

Clark, S. J. ^{[1
]}

Robertson, J. ^{[2
]}

机构：

[1] Univ Durham, Dept Phys, Durham DH1 3LE, England

[2] Univ Cambridge, Dept Engn, Cambridge CB2 1PZ, England

来源：

APPLIED PHYSICS LETTERS | 2009年 / 94卷 / 02期

基金：

英国工程与自然科学研究理事会;

关键词：

bismuth compounds; cathodoluminescence; conduction bands; density functional theory; electrical conductivity; energy gap; ferroelectric materials; ferromagnetic materials; Hubbard model; multiferroics; vacancies (crystal); THIN-FILMS; DENSITY APPROXIMATION;

D O I：

10.1063/1.3070532

中图分类号：

O59 [应用物理学];

学科分类号：

摘要：

The oxygen vacancy in BiFeO3 is calculated to be a double donor with states 0.6 eV below the conduction band edge, consistent with cathodoluminescence and electronic conductivity data. The atomic configurations were relaxed using the local density approximation plus Hubbard U (LDA+U) to the electron-correlation energy for each defect charge state to ensure that the oxide had a nonzero band gap. The defect formation energies were calculated using the screened exchange (sX) functional.

引用

收藏

页数：3

相关论文

共 29 条

[1] BAND THEORY AND MOTT INSULATORS - HUBBARD-U INSTEAD OF STONER-I [J].

ANISIMOV, VI ;

ZAANEN, J ;

ANDERSEN, OK .

PHYSICAL REVIEW B, 1991, 44 (03) :943-954

[2] Photoconductivity in BiFeO3 thin films [J].

Basu, S. R. ;

Martin, L. W. ;

Chu, Y. H. ;

Gajek, M. ;

Ramesh, R. ;

Rai, R. C. ;

Xu, X. ;

Musfeldt, J. L. .

APPLIED PHYSICS LETTERS, 2008, 92 (09)

[3] Oxygen vacancy in monoclinic HfO2:: A consistent interpretation of trap assisted conduction, direct electron injection, and optical absorption experiments [J].

Broqvist, Peter ;

Pasquarello, Alfredo .

APPLIED PHYSICS LETTERS, 2006, 89 (26)

[4] GOOD SEMICONDUCTOR BAND-GAPS WITH A MODIFIED LOCAL-DENSITY APPROXIMATION [J].

BYLANDER, DM ;

KLEINMAN, L .

PHYSICAL REVIEW B, 1990, 41 (11) :7868-7871

[5] Band gap and Schottky barrier heights of multiferroic BiFeO3 [J].

Clark, S. J. ;

Robertson, J. .

APPLIED PHYSICS LETTERS, 2007, 90 (13)

[6] Electronic structure of defect states in hydroxylated and reduced rutile TiO2(110) surfaces [J].

Di Valentin, Cristiana ;

Pacchioni, Gianfranco ;

Selloni, Annabella .

PHYSICAL REVIEW LETTERS, 2006, 97 (16)

[7] Influence of strain and oxygen vacancies on the magnetoelectric properties of multiferroic bismuth ferrite [J].

Ederer, C ;

Spaldin, NA .

PHYSICAL REVIEW B, 2005, 71 (22)

[8] Characterization of electronic structure and defect states of thin epitaxial BiFeO3 films by UV-visible absorption and cathodoluminescence spectroscopies [J].

Hauser, A. J. ;

Zhang, J. ;

Mier, L. ;

Ricciardo, R. A. ;

Woodward, P. M. ;

Gustafson, T. L. ;

Brillson, L. J. ;

Yang, F. Y. .

APPLIED PHYSICS LETTERS, 2008, 92 (22)

[9]

Hill NA, 2000, J PHYS CHEM B, V104, P6694, DOI [10.1021/jp000114x, 10.1021/jpc00114x]

[10] Epitaxial (001) BiFeO3 membranes with substantially reduced fatigue and leakage [J].

Jang, H. W. ;

Baek, S. H. ;

Ortiz, D. ;

Folkman, C. M. ;

Eom, C. B. ;

Chu, Y. H. ;

Shafer, P. ;

Ramesh, R. ;

Vaithyanathan, V. ;

Schlom, D. G. .

APPLIED PHYSICS LETTERS, 2008, 92 (06)