Electrically driven octahedral rotations in SrTiO3 and PbTiO3

Abstract

We investigate the oxygen octahedral rotations that occur in two perovskites, SrTiO3 and PbTiO3, as a function of applied three-dimensional electric displacement field, allowing us to map out the phase diagram of rotations in both the paraelectric and ferroelectric regions of the polar response. First-principles calculations at fixed electric displacement field are used to extract parameters of a Landau-Devonshire model that is analyzed to identify the phase boundaries between different rotational states. The calculations reveal a rich phase diagram of rotations versus applied field in both SrTiO3 and PbTiO3, although the details are quite different in the two cases.

9 pages, 5 figures, 1 table

References in corpus (17)

• Monoclinic and triclinic phases in higher-order Devonshire theory
• Lattice dynamics of BaTiO3, PbTiO3 and PbZrO3: a comparative first-principles study
• Structure and properties of functional oxide thin films: Insights from electronic-structure calculations
• Octahedral rotation-induced ferroelectricity in cation ordered perovskites
• Quantifying octahedral rotations in strained perovskite oxide films
• Polar octahedral rotations: a path to new multifunctional materials
• Electric displacement as the fundamental variable in electronic-structure calculations
• Spin-phonon coupling effects in transition-metal perovskites:a DFT+$U$ and hybrid-functional study
• First-principles study of ferroelectric and antiferrodistortive instabilities in tetragonal SrTiO3
• Origin of ferroelectricity in the multiferroic barium fluorides BaMF4
• Strain-induced ferroelectricity in CaTiO${}_3$ from first principles
• Coexistence of antiferrodistortive and ferroelectric distortions at the PbTiO${}_3$ (001) surface
• Ab initio study of proper topological ferroelectricity in layered perovskite La2Ti2O7
• Electrical properties of improper ferroelectrics from first principles
• Large isosymmetric reorientation of oxygen octahedra rotation axes in epitaxially strained perovskites
• Mapping the energy surface of PbTiO3 in multidimensional electric-displacement space
• Modeling functional piezoelectricity in perovskite superlattices with competing instabilities

Cited by in corpus (7)

• Electrostatic engineering of strained ferroelectric perovskites from first-principles
• Revisiting the zero-temperature phase diagram of stoichiometric SrCoO3 with first-principles methods
• Ferroelastic switching with van der Waals direction transformation in layered PdSe2 driven by uniaxial and shear strain
• Octahedral Rotation Induced, Antiferroelectric-like Double Hysteresis in Strained Perovskites
• Noncentrosymmetric structural transitions in ultrashort ferroelectric AGaO${}_3$/A'GaO${}_3$ superlattices
• Emergent room-temperature ferroelectricity in spark-plasma sintered DyCrO${}_3$ and LaCrO${}_3$
• Spin-Orbital Driven Ferroelectricity