Related papers: Convert widespread paraelectric perovskite to ferr…
Commencing from the centrosymmetric MnRMnSbO$_6$ compound, we explore the realm of magnetic polar double-double perovskite oxides characterized by significant ferroelectric polarization. Employing symmetry operations, first-principles…
We investigate the lattice structure of heterostructures comprising of ferroelectric BaTiO$_3$ (BTO) thin films and BaBiO$_3$ (BBO), the insulating parent-compound of the high Tc superconductor. Motivated by theoretical predictions of…
Ferroelectricity can exist in elemental phases as a result of charge transfers between atoms occupying inequivalent Wyckoff positions. We investigate the emergence of ferroelectricity in two-dimensional elemental materials with buckled…
Quantum paraelectrics are materials in which a long-range ferroelectric/antiferroelectric order is suppressed by quantum fluctuations, i.e. zero-point motion of the lattice prevents condensation of the soft polar phonon mode even at T = 0…
We propose to insert TiO layers to perovskite ATiO$_{3}$ to form a superlattice and use first-principles calculations to investigate its basic properties. Our computational analysis shows that the structure, which consists of repeated…
By means of a model Hamiltonian approach we study the role of volume expansion, Hund's coupling and electron correlation in the standard hybridization mechanism for ferroelectricity in cubic CaMnO$_3$, a prototypical non-$d^0$ perovskite.…
The complex perovskite Ba2CoTeO6 (BCTO) has been synthesised, and the crystal structure and magnetic properties have been investigated using a combination of X-ray and neutron powder diffraction, electron microscopy and dielectric,…
There has been tremendous research activity in the field of magneto-electric (ME) multiferroics after Kimura et al. [1] showed that antiferromagnetic and ferroelectric order coexist in orthorhom- bically distorted perovskite TbMnO3 and are…
Electro-optics, the tuning of optical properties of materials with electric fields, is key to a multitude of quantum and classical photonics applications. However, a major obstacle preventing many emerging use cases is inefficient…
A metastable perovskite BiFe0.5Sc0.5O3 synthesized under high-pressure (6 GPa) and high- temperature (1500 K) conditions was obtained in two different polymorphs, antipolar Pnma and polar Ima2, through an irreversible behaviour under a…
The changes of polarizational, elastic and structural properties of mutiferroic BiFeO3 under [111] direction uniaxial stress are calculated using density functional theory within the Perdew-Burke- Ernzerhof revised for solids (PBEsol) + U…
A monoclinic phase was recently discovered near the morphotropic phase boundary in several high-performance piezoelectric perovskite solid solutions, but its properties have not been reported. In this paper the dielectric, piezo- and…
The low thermal conductivity of piezoelectric perovskites is a challenge for high power transducer applications. We report first principles calculations of the thermal conductivity of ferroelectric PbTiO$_3$ and the cubic nearly…
It is well known that if a crystal structure has no inversion symmetry, it may allow for Dzyaloshinskii-Moriya magnetic interactions, operating between different crystallographic unit cells, which in turn should lead to the formation of…
Ferroelectric materials display exotic polarization textures at the nanoscale that could be used to improve the energetic efficiency of electronic components. The vast majority of studies were conducted in two dimensions on thin films, that…
We discover a rare structural manifestation of the Goldstone paradigm in a hexagonal polytype of the archetypal ferroelectric BaTiO3. First-principles calculations confirm the Goldstone character of the order parameter, and high-resolution…
The polarization response of antiferroelectrics to electric fields is such that the materials can store large energy densities, which makes them promising candidates for energy storage applications in pulsed-power technologies. However,…
Theoretical {\em ab initio} and experimental methods were used to investigate the $x$Bi(Zn,Ti)O$_3$-(1-$x$)PbTiO$_3$ (BZT-PT) solid solution. We find that hybridization between Zn 4$p$ and O 2$p$ orbitals allows the formation of short,…
Oxygen loss is one of the common defect types in perovskite oxides whose formation can be caused by a low oxygen background pressure during growth or by straining the thin film. Crystalline BaBiO3-{\delta} thin films are grown by molecular…
Ferroelectricity is observed in orthorhombic $HoMnO_3$ and $YMnO_3$ at the magnetic lock-in transitions into an E-type structure or an incommensurate phase with a temperature independent wave vector, respectively. In $HoMnO_3$ the…