Electronic structure of Aurivillius phases: Ideal Bi2NbO6, its stabilization with fluorine substitution and the role of oxygen vacancies

N. I. Medvedeva, S. A. Turzhevsky, V. A. Gubanov, Arthur J Freeman

Research output: Contribution to journalArticle

4 Citations (Scopus)

Abstract

The electronic structure of the first member of the Aurivillius family of phases Bi2O2(Mm-1NbO3m+1) with m=1 has been calculated using the linear muffin-tin orbital (LMTO) method. The band structure of Bi2NbO6 is similar to that of Bi2O3, which is the best oxygen ionic conductor. The Fermi level is located at the strong O 2p peak and reveals the formation of a large number of oxygen holes in the valence band. The substitution of fluorine for oxygen is shown to lead to a stabilization of the structure and the formation of Bi2NbO5F. The preferred sites for fluorine substitution have been determined based on substitution energy estimates. The role of oxygen vacancies on the electronic structure and stability of the phases is investigated. Ideal Bi2NbO6 is shown to be unstable and tends to contain a large number of oxygen vacancies. Vacancy formation energies have been found for different oxygen sites of the ideal crystals.

Original languageEnglish
Pages (from-to)16061-16067
Number of pages7
JournalPhysical Review B
Volume48
Issue number21
DOIs
Publication statusPublished - 1993

Fingerprint

Fluorine
Oxygen vacancies
Electronic structure
fluorine
Substitution reactions
Stabilization
stabilization
substitutes
Oxygen
electronic structure
oxygen
Tin
Valence bands
Fermi level
Band structure
Vacancies
energy of formation
Crystals
tin
conductors

ASJC Scopus subject areas

  • Condensed Matter Physics

Cite this

Electronic structure of Aurivillius phases : Ideal Bi2NbO6, its stabilization with fluorine substitution and the role of oxygen vacancies. / Medvedeva, N. I.; Turzhevsky, S. A.; Gubanov, V. A.; Freeman, Arthur J.

In: Physical Review B, Vol. 48, No. 21, 1993, p. 16061-16067.

Research output: Contribution to journalArticle

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N2 - The electronic structure of the first member of the Aurivillius family of phases Bi2O2(Mm-1NbO3m+1) with m=1 has been calculated using the linear muffin-tin orbital (LMTO) method. The band structure of Bi2NbO6 is similar to that of Bi2O3, which is the best oxygen ionic conductor. The Fermi level is located at the strong O 2p peak and reveals the formation of a large number of oxygen holes in the valence band. The substitution of fluorine for oxygen is shown to lead to a stabilization of the structure and the formation of Bi2NbO5F. The preferred sites for fluorine substitution have been determined based on substitution energy estimates. The role of oxygen vacancies on the electronic structure and stability of the phases is investigated. Ideal Bi2NbO6 is shown to be unstable and tends to contain a large number of oxygen vacancies. Vacancy formation energies have been found for different oxygen sites of the ideal crystals.

AB - The electronic structure of the first member of the Aurivillius family of phases Bi2O2(Mm-1NbO3m+1) with m=1 has been calculated using the linear muffin-tin orbital (LMTO) method. The band structure of Bi2NbO6 is similar to that of Bi2O3, which is the best oxygen ionic conductor. The Fermi level is located at the strong O 2p peak and reveals the formation of a large number of oxygen holes in the valence band. The substitution of fluorine for oxygen is shown to lead to a stabilization of the structure and the formation of Bi2NbO5F. The preferred sites for fluorine substitution have been determined based on substitution energy estimates. The role of oxygen vacancies on the electronic structure and stability of the phases is investigated. Ideal Bi2NbO6 is shown to be unstable and tends to contain a large number of oxygen vacancies. Vacancy formation energies have been found for different oxygen sites of the ideal crystals.

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