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Ferroelectrics have a spontaneous electrical polarization that is arranged into domains and can be reversed by an externally applied field. This high versatility makes them useful in enabling components such as capacitors, sensors, and…
Two-dimensional (2D) transition-metal oxide perovskites greatly expand the field of available 2D multifunctional material systems. Here, based on density functional theory calculations, we predicted the presence of ferromagnetism orders…
Ferroelectric domain walls are nanoscale objects that can be created, positioned, and erased on demand. They often embody functional properties that are distinct from the surrounding bulk material. Enhanced conductivity, for instance, is…
Graphene nanoribbons (GNRs) are one-dimensional nanostructures predicted to display a rich variety of electronic behaviors. Depending on their structure, GNRs realize metallic and semiconducting electronic structures with band gaps that can…
In this work, we apply the DFT+U approach for a detailed ab initio study of the refined structure of the low-temperature phase of magnetite [M. S. Senn et al., Nature 481, 173 (2012)]. We compare the electronic properties of this structure…
Multiferroic materials have received an astonishing attention in the last decades due to expectations that potential coupling between distinct ferroic orders could inspire new applications and new device concepts. As a result, a new…
Emergent topological phenomena in multiferroic materials arise from the intricate coupling between structural, electric, and magnetic order parameters. Hexagonal manganites provide a paradigmatic platform for such studies. These compounds…
Multiferroic rare earth manganites attracted recent attention because of the coexistence of different types of magnetic and ferroelectric orders resulting in complex phase diagrams and a wealth of physical phenomena. The coupling and mutual…
Remarkable optical and electrical properties of two-dimensional (2D) materials, such as graphene and transition-metal dichalcogenide (TMDC) monolayers, offer vast technological potential for novel and improved optoelectronic nanodevices,…
Superconducting materials hold great potential to bring radical changes for electric power and high-field magnet technology , enabling high-efficiency electric power generation, high-capacity lossless electric power transmission, small…
Two-dimensional (2D) materials enable new types of magnetic and electronic phases mediated by their reduced dimensionality like magic-angle induced phase transitions, 2D Ising antiferromagnets and ferromagnetism in 2D atomic layers and…
Metasurfaces offer unconventional control of light to shape optical wavefronts within two-dimensional nanoscale structures. A nanostructured metallic thin film can establish an exclusive relationship between its surface structure and…
Metal-organic frameworks (MOFs) possess a hybrid nature, combining the inorganic properties from the metal ions and the organic properties from the molecular linkers. Stroppa, \textit{et al.}, showed that the perovskite-type MOF…
Layered van der Waals materials have risen as powerful platforms to artificially engineer correlated states of matter. Here we show the emergence of a multiferroic order in a twisted dichalcogenide bilayer superlattice at quarter-filling.…
The discovery of new mechanisms of controlling magnetic properties by electric fields or currents furthers the fundamental understanding of magnetism and has important implications for practical use. Here, we present a novel approach of…
A computation methodology based on ab initio evolutionary algorithms and the spin-polarized density functional theory was developed to predict two-dimensional (2D) magnetic materials. Its application to a model system borophene reveals an…
The phenomenon of colossal magnetoresistance in manganites is generally agreed to be a result of competition between crystal phases with different electronic, magnetic, and structural order; a competition which can be strong enough to cause…
Layered perovskites are a versatile class of ferroelectrics with their structural anisotropy reflected in unusual electrostatics that give rise to exceptional ferroelectric properties. These materials fall into four main families:…
The functionality of magnetoelectric multiferroics depends on the formation, size, and coupling of their magnetic and electric domains. Knowing the parameters guiding these criteria is a key effort in the emerging field of magnetoelectric…
We present a first-principles study on the interface between perovskite ferroelectrics (PbTiO3) and conducting magnetic manganites La_{1-x}Sr_xMnO3. We show that by switching the ferroelectric polarization, additional carriers are…