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 language | English |
|---|---|
| Pages (from-to) | 16061-16067 |
| Number of pages | 7 |
| Journal | Physical Review B |
| Volume | 48 |
| Issue number | 21 |
| DOIs | |
| Publication status | Published - 1993 |
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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 journal › Article
}
TY - JOUR
T1 - Electronic structure of Aurivillius phases
T2 - Ideal Bi2NbO6, its stabilization with fluorine substitution and the role of oxygen vacancies
AU - Medvedeva, N. I.
AU - Turzhevsky, S. A.
AU - Gubanov, V. A.
AU - Freeman, Arthur J
PY - 1993
Y1 - 1993
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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U2 - 10.1103/PhysRevB.48.16061
DO - 10.1103/PhysRevB.48.16061
M3 - Article
AN - SCOPUS:4243678731
VL - 48
SP - 16061
EP - 16067
JO - Physical Review B-Condensed Matter
JF - Physical Review B-Condensed Matter
SN - 1098-0121
IS - 21
ER -