Thermodynamics of doping and vacancy formation in BaZrO3 perovskite oxide from density functional calculations

Per G. Sundell, Mårten E. Björketun, Göran Wahnström

Resultado de la investigación: Article

105 Citas (Scopus)

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 originalEnglish
Número de artículo104112
PublicaciónPhysical Review B - Condensed Matter and Materials Physics
Volumen73
N.º10
DOI
EstadoPublished - 27 mar 2006

Huella dactilar

Perovskite
Oxides
Vacancies
Density functional theory
Doping (additives)
Thermodynamics
thermodynamics
oxides
oxygen
Oxygen vacancies
Oxygen
energy of formation
partial pressure
Partial pressure
interactions
Electronic structure
Anions
substitutes
Cations
electronic structure

ASJC Scopus subject areas

  • Electronic, Optical and Magnetic Materials
  • Condensed Matter Physics

Citar esto

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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.

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