相关论文: Polar octahedral rotations: a path to new multifun…
The link between the crystal distortions of the perovskite structure and the magnetic exchange interaction, the single-ion anisotropy (SIA) and the Dzyaloshinsky-Moriya (DM) interaction are investigated by means of density-functional…
Metal halide perovskites are multifunctional semiconductors with tunable structures and properties. They are highly dynamic crystals with complex octahedral tilting patterns and strongly anharmonic atomic behaviour. In the higher…
Despite several decades of active experimental and theoretical studies of rare-earth orthoferrites, the mechanism of the formation of specific magnetic, magnetoelastic, optical, and magneto-optical properties remains a subject of…
The development of electric vehicles has led to a growing need for more efficient and environmentally friendly batteries. As a result, there is significant interest in researching new materials and techniques to enhance battery efficiency.…
Polar distortions in solids give rise to the well-known functionality of switchable macroscopic polarisation in ferroelectrics and, when combined with strong spin-orbit coupling, can mediate giant spin splittings of electronic states. While…
Magnetoelectric multiferroic materials, particularly with the perovskite structure, are receiving a lot of attention because of their inherent coupling between electrical polarization and magnetic ordering. However, very few types of direct…
Multiferroic hexagonal rare-earth ferrites (h-RFeO3, R=Sc, Y, and rare earth), in which the improper ferroelectricity and canted antiferromagnetism coexist, have been advocated as promising candidates to pursue the room-temperature…
We report a phenomenological magneto-structural model based on competing free-energy terms that couple either polar or chiral distortions in cubic quadruple perovskites, depending on the global direction of magnetic moments. The model…
Perovskite transition-metal oxides are networks of corner-sharing octahedra whose tilts and distortions are known to affect their electronic and magnetic properties. We report calculations on a model interfacial structure to avoid chemical…
Recent progress in the understanding of the collective behavior of electrons and ions have revealed new types of ferroic orders beyond ferroelectricity and ferromagnetism, such as the ferroaxial state. The latter retains only rotational…
Combining ferroelectricity with other properties such as visible light absorption or long-range magnetic order requires the discovery of new families of ferroelectric materials. Here, through the analysis of a high-throughput database of…
Octahedral tilting is key to the structure and functionality of perovskites. Here we show how these distortions manifest in the related Prussian blue analogues (PBAs): cyanide versions of double perovskites with formula…
Recent realizations of ultrathin freestanding perovskite oxides offer a unique platform to probe novel properties in two-dimensional oxides. Here, we observed a giant flexoelectric response in freestanding BiFeO3 and SrTiO3 in their bent…
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…
We review existing manifestations and prospects for ferroelectricity in electronically and optically active carbon-based materials. The focus point is the proposal for the electronic ferroelectricity in conjugated polymers from the family…
Recent interests towards novel functionalities arising at domain walls of ferroic materials naturally call for a microscopic understanding. To this end, first-principles calculations have been performed in order to provide solid evidence of…
Multiferroics, materials where spontaneous long-range magnetic and dipolar orders coexist, represent an attractive class of compounds, which combine rich and fascinating fundamental physics with a technologically appealing potential for…
Sliding ferroelectrics, which exhibit out-of-plane polarization arising from specific stacking rather than conventional ionic displacements, are new types of ferroelectrics whose underdeveloped physics needs to be explored. Here, we…
Hybrid halide perovskite semiconductors exhibit complex, dynamical disorder while also harboring properties ideal for optoelectronic applications that include photovoltaics. However, these materials are structurally and compositionally…
We report the existence of a two-dimensional electron system (2DES) at the (001) surface of CaTiO3. Using angle-resolved photoemission spectroscopy, we find a hybridization between the d_xz and d_yz orbitals, not observed in the 2DESs at…