Electronic structure of cubicSrHfO3: Ferroelectric stability and detailed comparison withSrTiO3

G. Fabricius, E. L. Peltzer y Blanca, C. O. Rodriguez, A. P. Ayala, P. de la Presa, A. Lopez García
1997 Physical Review B (Condensed Matter)  
Electronic structure calculations of cubic SrTiO 3 and SrHfO 3 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 Hf͒ towards one of the oxygens ͑001 direction͒. The calculations show that ferroelectricity is favored in SrTiO 3 with respect to SrHfO 3 and that this
more » ... 3 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.
doi:10.1103/physrevb.55.164 fatcat:jbhhqtbx65agrd354enhwxlc5y