RT Journal Article
T1 Electronic structure of cubic SrHfO₃: Ferroelectric stability and detailed comparison with SrTiO₃
A1 Fabricius, G.
A1 Peltzer, E. L.
A1 Rodriguez, Blanca
A1 Rodriguez, C. R.
A1 Ayala, A. P.
A1 Presa Muñoz del Toro, Patricia de la
A1 Lopez García, A.
AB Electronic 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.
PB American Physical Society
SN 1098-0121
YR 1997
FD 1997-01-01
LK https://hdl.handle.net/20.500.14352/60215
UL https://hdl.handle.net/20.500.14352/60215
LA eng
NO © 1997 The American Physical Society.We acknowledge the Consejo Nacional de Investigaciones Científicas y Técnicas (CONICET) for partial support of this work. One of us (G.F.) would like to aknowledge IFLYSIB for working facilities.
NO Consejo Nacional de Investigaciones Científicas y Técnicas (CONICET)
NO IFLYSIB
DS Docta Complutense
RD 7 may 2024