Oxygen 1s excitation and tetragonal distortion from core-hole effect in BaTiO3

Autor: Bugnet, Matthieu, Radtke, Guillaume, A. Botton, Gianluigi
Přispěvatelé: Department of Materials Science and Engineering, McMaster University, McMaster University [Hamilton, Ontario], Institut de minéralogie, de physique des matériaux et de cosmochimie (IMPMC), Université Pierre et Marie Curie - Paris 6 (UPMC)-Institut de recherche pour le développement [IRD] : UR206-Muséum national d'Histoire naturelle (MNHN)-Centre National de la Recherche Scientifique (CNRS), Muséum national d'Histoire naturelle (MNHN)-Université Pierre et Marie Curie - Paris 6 (UPMC)-Institut de recherche pour le développement [IRD] : UR206-Centre National de la Recherche Scientifique (CNRS)
Jazyk: angličtina
Rok vydání: 2013
Předmět:
Zdroj: Physical Review B: Condensed Matter and Materials Physics (1998-2015)
Physical Review B: Condensed Matter and Materials Physics (1998-2015), American Physical Society, 2013, 88, pp.201107. ⟨10.1103/PhysRevB.88.201107⟩
Physical Review B: Condensed Matter and Materials Physics (1998-2015), 2013, 88, pp.201107. ⟨10.1103/PhysRevB.88.201107⟩
ISSN: 1098-0121
1550-235X
DOI: 10.1103/PhysRevB.88.201107⟩
Popis: International audience; The accurate description of the O 1s excitation in BaTiO3 has been elusive so far. In this Rapid Communication, the electronic structure and the high-resolution electron energy-loss near-edge structures of the O K edge in tetragonal BaTiO3 are investigated using first-principles calculations. The results demonstrate a clear correlation between the broadening of the lower energy fine structure and the anisotropic effects induced by the core-hole potential, which are directly related to the structural distortion occurring in tetragonal BaTiO3. Moreover, we show that a significant improvement of the description of higher-lying structures can be obtained when correcting the energy position of the Ba 4f states. This demonstrates that the O 1s spectrum can be a very effective probe of the distortion and changes in the local electronic structure, and be used as a sensitive tool for studying new materials and ferroelectric transitions.
Databáze: OpenAIRE
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