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Título:
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Electronic structure of cubic SrHfO?: Ferroelectric stability and detailed comparison with SrTiO?
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Autores:
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Fabricius, G. ;
Peltzer, E. L. ;
Rodriguez, Blanca ;
Rodriguez, C. R. ;
Ayala, A. P. ;
Presa Muñoz del Toro, Patricia de la ;
Lopez García, A.
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Tipo de documento:
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texto impreso
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Editorial:
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American Physical Society, 1997-01-01
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Dimensiones:
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application/pdf
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Nota general:
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info:eu-repo/semantics/openAccess
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Idiomas:
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Palabras clave:
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Estado = Publicado
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Materia = Ciencias: Física: Física de materiales
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Materia = Ciencias: Física: Física del estado sólido
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Tipo = Artículo
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Resumen:
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Electronic structure calculations of cubic SrTiO? and SrHfO? are presented. The full-potential linear augmented-plane-wave method is used and exchange-correlation effects are treated by the local-density approximation. The tendency to ferroelectricity of both compounds is explored and compared by displacing the transition metal atom (Ti or Hf) towards one of the oxygens (001 direction). The calculations show that ferroelectricity is favored in SrTiO? with respect to SrHfO? and that this fact may be correlated with the degree of hybridization between transition metal d-O p bands as has been found for other related systems. Also a detailed discussion of the calculated electric field gradients is presented.
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En línea:
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https://eprints.ucm.es/45628/1/DeLaPresaP%2020%20libre.pdf
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