On the origin of supertetragonality in BaTiO${}_3$

Abstract

Understanding ferroelectricity is of both fundamental and technological importance to further stimulate the development of new materials designs and manipulations. Here, we perform an in-depth first-principle study on the well-known ferroelectric barium titanate BaTiO${}_3$ under a hydrostatic negative pressure, showing an isosymmetric phase transition to a supertetragonal phase with high $c/a$ ratio of $\sim 1.3$. The microscopic origin and driving mechanisms of this phase transition are identified as a drastic change of the covalently $\pi$-bonded electrons. These findings provide guidance in the search for new supertetragonal phases, with great opportunities for novel multiferroic materials; and can be generalized in the understanding of other isosymmetric phase transitions.

References in corpus (17)

• Assessing the Performance of Recent Density Functionals for Bulk Solids
• A First-Principles Approach to Insulators in Finite Electric Fields
• Octahedral rotation-induced ferroelectricity in cation ordered perovskites
• Epitaxial-strain-induced multiferroicity in SrMnO${}_3$ from first principles
• Berry-phase treatment of the homogeneous electric field perturbation in insulators
• Strain-induced isosymmetric phase transition in BiFeO3
• Polar octahedral rotations: a path to new multifunctional materials
• Competition and cooperation between antiferrodistortive and ferroelectric instabilities in SrTiO${}_3$
• Anomalous enhancement of tetragonality in PbTiO3 induced by negative pressure
• Strain Doping: Reversible Single-Axis Control of a Complex Oxide Lattice via Helium Implantation
• Electronic, structural, and magnetic properties of LaMnO${}_3$ phase transition at high temperature
• Room temperature Mott metal-insulator transition in V2O3 compounds induced via strain-engineering
• Tuning the metal-insulator transition in d^1 and d^2 perovskites by epitaxial strain: a first principles-based study
• Tuning the metal-insulator transition in epitaxial SrVO3 films by uniaxial strain
• Structural and electronic properties of epitaxially-strained LaVO_3 from density functional theory and dynamical mean-field theory
• An efficient direct band-gap transition in germanium by three-dimensional strain
• Patterning enhanced tetragonality in BiFeO3 thin films with effective negative pressure by helium implantation

Cited by in corpus (2)

• Understanding the role of Hubbard corrections in the rhombohedral phase of BaTiO${}_3$
• Confinement-Induced Isosymmetric Metal-Insulator Transition in Ultrathin Epitaxial V2O3 Films