INVESTIGADORES
FABRICIUS Gabriel
artículos
Título:
Electronic Structure of cubic SrHfO3. Ferroelectric Stability and detailed Comparison with SrTiO3
Autor/es:
G. FABRICIUS; E.L. PELTZER Y BLANCÁ; C.O. RODRIGUEZ; A.P. AYALA; P. DE LA PRESA; A. LÓPEZ GARCÍA
Revista:
PHYSICAL REVIEW B
Editorial:
AMER PHYSICAL SOC
Referencias:
Lugar: New York; Año: 1997 vol. 55 p. 164 - 168
ISSN:
1098-0121
Resumen:
lectronic structure calculations of cubic SrTiO3 and SrHfO3
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 SrTiO3 with respect to SrHfO3
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.