Related papers: Strain-induced ferroelectricity in CaTiO$_3$ from …
We carry out a completely first-principles study of the ferroelectric phase transitions in BaTiO$_3$. Our approach takes advantage of two features of these transitions: the structural changes are small, and only low-energy distortions are…
We investigate energetically favorable structures of ABO$_2$N oxynitrides as functions of pressure and strain via swarm-intelligence-based structure prediction methods, DFT lattice dynamics and first-principles molecular dynamics. We…
We identify a first-order, isosymmetric transition between a ferrielectric (FiE) and ferroelectric (FE) state in $A$-site ordered LaScO$_{3}$/BiScO$_{3}$ and LaInO$_{3}$/BiInO$_{3}$ superlattices. Such a previously unreported ferroic…
Structural softness - often characterized by unstable phonon modes and large electromechanical responses - is a hallmark of ferroelectric perovskites like BaTiO3 or Pb(Ti,Zr)O3. Whether HfO2 ferroelectrics present any such structural…
First-principles calculations were performed to investigate the ferroelectric properties of barium titanate and bismuth ferrite, as well as phonon dispersion of BaTiO3, using density functional theory and density functional perturbation…
This work explores the impact of in-plane bi-axial (epitaxial) strain on the cation distribution and electric polarization of the Aurivillius-phase compound Bi$_5$FeTi$_3$O$_{15}$ using first-principles electronic structure calculations.…
We propose a design strategy - based on the coupling of spins, optical phonons, and strain - for systems in which magnetic (electric) phase control can be achieved by an applied electric (magnetic) field. Using first-principles…
We review the role that first-principles calculations have played in understanding the effects of substrate-imposed misfit strain on epitaxially grown perovskite ferroelectric films. We do so by analyzing the case of BaTiO$_3$,…
We demonstrate theoretically how, by imposing epitaxial strain in a ferroelectric perovskite, it is possible to achieve a dynamical control of phonon propagation by means of external electric fields, which yields a giant electrophononic…
We used first-principles calculations to investigate the existence and origin of the ferroelectric in- stability in the ABF3 fluoro-perovskites. We find that many fluoro-perovskites have a ferroelectric instability in their high symmetry…
Using first-principles methods, we predict the energy landscape and ferroelectric states of double perovskites of the form AA$'$BB$'$O$_6$ in which the atoms on both the A and B sites are arranged in rock-salt order. While we are not aware…
We report the relationship between epitaxial strain and the crystallographic orientation of the in-phase rotation axis and A-site displacements in Pbnm-type perovskite films. Synchrotron diffraction measurements of EuFeO3 films under strain…
The structure, polarization, and zone-center phonons of bulk tetragonal BaTiO$_3$ under compressive epitaxial stress are calculated using density functional theory within the local density approximation. The polarization, computed using the…
First-principles calculations of the epitaxial-strain phase diagram of perovskite SrCoO$_{3}$ are presented. Through combination of the large spin-phonon coupling with polarization-strain coupling and coupling of the band gap to the polar…
An effective Hamiltonian for the ferroelectric transition in $PbTiO_3$ is constructed from first-principles density-functional-theory total-energy and linear-response calculations through the use of a localized, symmetrized basis set of…
For the ferroelectric perovskite compounds BaTiO3 and PbTiO3, we have studied the effects of external electric fields on the structural properties of the (001) surfaces. The field-induced changes in the surface interlayer spacings and…
Bulk BiMnO$_3$ is the only transition-metal perovskite oxide that is insulating and shows strong ferromagnetism. This distinctive behavior would make it a promising candidate as a magnetoelectric multiferroic if it was also a polar…
We use first-principles calculations to investigate the stability of bi-axially strained \textit{Pnma} perovskite CaMnO$_3$ towards the formation of oxygen vacancies. Our motivation is provided by promising indications that novel material…
Epitaxial strain plays a key role in determining the structure and functionality of thin films, with the choice of substrate being traditionally used to control the magnitude of the applied strain. However, even in the large family of…
We use symmetry analysis to show that the G, C and A-type antiferromagnetic Pnma perovskites can exhibit magnetoelectric (ME) responses when a ferroelectric instability is induced with epitaxial strain. Using first-principles calculations…