Resumen
Density functional calculations combined with thermodynamical modeling have been used to investigate defect formation in a perovskite-structured oxide in equilibrium with an oxygen containing atmosphere. We have calculated the electronic structure and formation energies for anion and cation vacancies and for Ga, Gd, In, Nd, Sc, and Y dopants incorporated on different lattice sites in BaZrO3. On energetic grounds, it is found that most of the investigated dopants (with the possible exception of Nd and Gd) preferably substitute for Zr atoms in the lattice. The interaction between dopants was found to be repulsive and correlated with the ionic radius of the dopant, while the dopant-oxygen vacancy interaction was found attractive. We also show that oxygen vacancies are not thermodynamically stable at low temperatures, but will form at the high temperatures and low oxygen partial pressures typically used during synthesis of the material.
| Idioma original | English |
|---|---|
| Número de artículo | 104112 |
| Publicación | Physical Review B - Condensed Matter and Materials Physics |
| Volumen | 73 |
| N.º | 10 |
| DOI | |
| Estado | Published - 27 mar 2006 |
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ASJC Scopus subject areas
- Electronic, Optical and Magnetic Materials
- Condensed Matter Physics
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Thermodynamics of doping and vacancy formation in BaZrO3 perovskite oxide from density functional calculations. / Sundell, Per G.; Björketun, Mårten E.; Wahnström, Göran.
En: Physical Review B - Condensed Matter and Materials Physics, Vol. 73, N.º 10, 104112, 27.03.2006.Resultado de la investigación: Article
TY - JOUR
T1 - Thermodynamics of doping and vacancy formation in BaZrO3 perovskite oxide from density functional calculations
AU - Sundell, Per G.
AU - Björketun, Mårten E.
AU - Wahnström, Göran
PY - 2006/3/27
Y1 - 2006/3/27
N2 - Density functional calculations combined with thermodynamical modeling have been used to investigate defect formation in a perovskite-structured oxide in equilibrium with an oxygen containing atmosphere. We have calculated the electronic structure and formation energies for anion and cation vacancies and for Ga, Gd, In, Nd, Sc, and Y dopants incorporated on different lattice sites in BaZrO3. On energetic grounds, it is found that most of the investigated dopants (with the possible exception of Nd and Gd) preferably substitute for Zr atoms in the lattice. The interaction between dopants was found to be repulsive and correlated with the ionic radius of the dopant, while the dopant-oxygen vacancy interaction was found attractive. We also show that oxygen vacancies are not thermodynamically stable at low temperatures, but will form at the high temperatures and low oxygen partial pressures typically used during synthesis of the material.
AB - Density functional calculations combined with thermodynamical modeling have been used to investigate defect formation in a perovskite-structured oxide in equilibrium with an oxygen containing atmosphere. We have calculated the electronic structure and formation energies for anion and cation vacancies and for Ga, Gd, In, Nd, Sc, and Y dopants incorporated on different lattice sites in BaZrO3. On energetic grounds, it is found that most of the investigated dopants (with the possible exception of Nd and Gd) preferably substitute for Zr atoms in the lattice. The interaction between dopants was found to be repulsive and correlated with the ionic radius of the dopant, while the dopant-oxygen vacancy interaction was found attractive. We also show that oxygen vacancies are not thermodynamically stable at low temperatures, but will form at the high temperatures and low oxygen partial pressures typically used during synthesis of the material.
UR - http://www.scopus.com/inward/record.url?scp=33645089947&partnerID=8YFLogxK
U2 - 10.1103/PhysRevB.73.104112
DO - 10.1103/PhysRevB.73.104112
M3 - Article
AN - SCOPUS:33645089947
VL - 73
JO - Physical Review B-Condensed Matter
JF - Physical Review B-Condensed Matter
SN - 1098-0121
IS - 10
M1 - 104112
ER -