First-principles prediction of oxygen octahedral rotations in perovskite-structure EuTiO3

Abstract

We present a systematic first-principles study of the structural and vibrational properties of perovskite-structure EuTiO3. Our calculated phonon spectrum of the high-symmetry cubic structural prototype shows strong M- and R-point instabilities, indicating a tendency to symmetry-lowering structural deformations composed of rotations and tilts of the oxygen octahedra. Subsequent explicit study of 14 different octahedral tilt-patterns showed that the I4/mcm, Imma, and R\bar{3}c structures, all with antiferrodistortive rotations of the octahedra, have significantly lower total energy than the prototype Pm\bar{3}m structure. We discuss the dynamical stability of these structures, and the influence of the antiferrodistortive structural distortions on the vibrational, optical, and magnetic properties of EuTiO3, in the context of recent unexplained experimental observations.

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Cited by in corpus (18)

• Antiferrodistortive phase transition in EuTiO3
• Reversible Control of Magnetic Interactions by Electric Field in a Single Phase Material
• Multiferroic Quantum Criticality
• Emergence of a Dynamic Super-Structural Order Integrating Antiferroelectric and Antiferrodistortive Competing Instabilities in EuTiO3
• Origin of giant spin-lattice coupling and the suppression of ferroelectricity in EuTiO3 from first principles
• Phonon Softening and Dispersion in EuTiO3
• Ab-initio studies on the phonons of BaTiO3 polytypes: pressure dependences with a hybrid functional
• Lattice instabilities in bulk EuTiO3
• New multiferroics based on EuxSr1-xTiO3 nanotubes and nanowires
• Structural and magnetic phase transitions in EuTi1-xNbxO3
• Incipient geometric lattice instability of cubic fluoroperovskites
• Structural control of magnetic anisotropy in a strain driven multiferroic EuTiO3 thin film
• Magnetodielectric coupling and phonon properties of compressively strained EuTiO3 thin films deposited on LSAT
• Nature of Lattice Distortions in Cubic Double-Perovskite Ba${}_2$NaOsO${}_6$
• Low-symmetry monoclinic phase stabilized by oxygen octahedra rotations in thin strained EuxSr1-xTiO3 films
• Rotomagnetic couplings influence on the magnetic properties of antiferrodistortive antiferromagnets
• Pressure-Temperature phase diagram of multiferroic EuTiO${}_3$
• Strong Electron-Phonon Interaction and Colossal Magnetoresistance in EuTiO${}_3$