Related papers: Electrical properties of improper ferroelectrics f…
Using first principles calculations, we study the microscopic origin of ferroelectricity (FE) induced by magnetic order in the orthorhombic HoMnO3. We obtain the largest ferroelectric polarization observed in the whole class of improper…
In this article, we perform the symmetry analysis of perovskite-based multiferroics: bismuth ferrite (BiFeO3)-like, orthochromites (RCrO3), and Ruddlesden-Popper perovskites (Ca3Mn2O7-like), being the typical representatives of…
It is of great interest to design and make materials in which ferroelectric polarisation is coupled to other order parameters such as lattice, magnetic and electronic instabilities. Such materials will be invaluable in next-generation data…
Using first-principles calculations based on a variational density functional perturbation theory, we investigate the lattice dynamics of solid solutions of barium and strontium titanates. Averaging the information available for the related…
The c(2$\times$2) reconstruction of (001) PbTiO$_3$ surfaces is studied by means of first principles calculations for paraelectric (non-polar) and ferroelectric ([001] polarized) films. Analysis of the atomic displacements in the…
The symmetry conditions for the development of a macroscopic electrical polarization as a secondary order parameter to a magnetic ordering transition, and the constraints on the direction of the polarization vector, are determined by a…
The crystal structure and local spontaneous polarization of (BaTiO3)m/(SrTiO3)n superlattices is calculated using a first-principles density functional theory method. The in-plane lattice constant is 1% larger than the SrTiO3 substrate to…
From first-principles calculations, we investigate the structural instabilities of CaMnO$_3$. We point out that, on top of a strong antiferrodistortive instability responsible for its orthorhombic ground-state, the cubic perovskite…
We report the emergence of a transverse dielectric response in PbTiO$_{3}$/SrTiO$_{3}$ superlattices hosting polar vortex structures. Using second-principles simulations, we find that an electric field applied along one direction induces…
Antiferroelectrics are emerging as advanced functional materials and are fertile ground for unusual electric effects. For example, they enhance the recoverable energy density in energy storage applications and give rise to large…
Using first-principles electronic structure calculations, we studied the electronic and thermoelectric properties of SrTiO3 based oxide materials and their nanostructures identifying those nanostructures which possess highly anisotropic…
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…
The complete irreducible co-representations of the paramagnetic space group provide a simple and direct path to explore the symmetry restrictions of magnetically driven ferroelectricity. The method consists of a straightforward…
Artificial PbTiO$_{3}$/SrTiO$_{3}$ superlattices were constructed using off-axis RF magnetron sputtering. X-ray diffraction and piezoelectric atomic force microscopy were used to study the evolution of the ferroelectric polarization as the…
By performing first-principles calculations, we systematically explore the effect of epitaxial strain on the structure and properties of multiferroic TbMnO3. We show that, although the unstrained bulk TbMnO3 displays a non-collinear…
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…
Low dimensional structures comprised of ferroelectric (FE) PbTiO$_3$ (PTO) and quantum paraelectric SrTiO$_3$ (STO) are hosts to complex polarization textures such as polar waves, flux-closure domains and polar skyrmion phases. Density…
In condensed-matter systems, competition between ground states at phase boundaries can lead to significant changes in material properties under external stimuli, particularly when these ground states have different crystal symmetries. A key…
Couplings between ferroelectric and magnetic orders offer promising routes toward low-dissipation electronics. However, such couplings are notably rare, largely due to the poor compatibility between insulating band structures and…
Surface and ferroelectric properties of PbTiO$_3$ thin films are investigated using an interatomic potential approach with parameters computed from first-principles calculations. We show that a model developed for the bulk describes…