Pseudo Jahn–Teller origin of ferroelectric instability in BaTiO3 type perovskites The Greens function approach and beyond》.pdf

Physica B 457 (2015) 296–309 Contents lists available at ScienceDirect Physica B journal homepage: /locate/physb Pseudo Jahn–Teller origin of ferroelectric instability in BaTiO3 type perovskites: The Greens function approach and beyond V. Polinger a,n, P. Garcia-Fernandez b, I.B. Bersuker c a Department of Physics, University of Washington, Seattle, WA 98195-1560, USA b Ciencias de la Tierra y Física de la Materia Condensada, Universidad de Cantabria, Avenida de los Castros s/n, E-39005 Santander, Spain c Department of Chemistry and Biochemistry, The University of Texas at Austin, Austin, TX 78712-0165, USA a r t i c l e i n f o a b s t r a c t Article history: The local origin of dipolar distortions in ABO3 perovskite crystals is reexamined by means of a novel Received 30 June 2014 approach, the Greens function method augmented by DFT computations. The ferroelectric distortions are Received in revised form shown to be induced by the pseudo Jahn–Teller effect (PJTE). The latter involves vibronic hybridization 19 September 2014 (admixture) of the ground state to same-spin opposite-parity excited electronic bands. Similar to nu- Accepted 27 September 2014 Available online 14 October 2014 merous molecular calculations, the PJT approach provides a deeper insight into the nature of chemical bonding in the octahedral cluster [BO6 ] and, in particular, reveals the local origin of its polar instability. Keywords: This allows predict