Related papers: Engineering multifunctionality at oxide interfaces…
The strategic design of ferroelectric materials exhibiting robust and reversible spontaneous polarization remains a pivotal challenge in functional materials research. Here, A-site cation disorder engineering is employed in the n = 2…
While defects are unavoidable in crystals and often detrimental to material performance, they can be a key ingredient for inducing functionalities when tailored. Here, we demonstrate that an A-site-deficient perovskite Y$_{1/3}$TaO$_3$…
Hybrid improper ferroelectricity, where an electrical polarization can be induced via a trilinear coupling to two non-polar structural distortions of different symmetry, has recently been experimentally demonstrated for the first time in…
A triangular lattice with onsite Coulomb interaction $U$ present only on one sub-lattice, is periodically driven by electromagnetic field with a frequency $\Omega \gg (t,~U)$ at half filling. In this high frequency limit, the…
By performing accurate ab-initio density functional theory calculations, we study the role of $4f$ electrons in stabilizing the magnetic-field-induced ferroelectric state of DyFeO$_{3}$. We confirm that the ferroelectric polarization is…
We report first-principles calculations on the coupling between epitaxial strain, polarization, and oxygen octahedra rotations in monodomain (PbTiO$_{3}$)$_{n}$/(SrTiO$_{3}$)$_{n}$ superlattices. We show how the interplay between (i) the…
In this work, we use density functional theory calculations to demonstrate how spontaneous electric polarizations can be induced \textit{via} a hybrid improper ferroelectric mechanism in iodide perovskites, a family well-known to display…
Metal-organic frameworks comprehend a wide class of hybrid organic-inorganic materials with general structure A$_m$BX$_n$, with $A$ and $X$ being organic molecules and B a metal cation. This often results in enhanced structural flexibility…
The coupling of ferroelectricity and magnetic order provides rich tunability for engineering material properties and demonstrates great potential for uncovering novel quantum phenomena and multifunctional devices. Here, we report…
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…
We study possible superconducting states in transition metal dichalcogenide (TMD) monolayers, assuming an on-site pairing potential that includes both intra- and inter-orbital terms. We find that if the mirror symmetry with respect to the…
In this work, we carry out first-principles calculations and lattice mode analysis to investigate the polarization switching mechanism in HfO$_2$. Because the stability of the polar orthorhombic $Pca2_1$ phase of HfO$_2$ arises from a…
Emergent magnetic states at oxide interfaces arise from the interplay of charge transfer, orbital reconstruction, and dimensional confinement, offering a route to engineered correlated-electron behavior in nanoscale spintronic materials.…
We investigate a double layer system with tight-binding hopping, intra-layer and inter-layer interactions, as well as a Josephson like coupling. We find that an antiferromagnetic spin polarization induces additional spin-triplet pairing…
2D Ruddlesden-Popper perovskites are compelling platforms for quantum-confined optoelectronics. However, polar order in iodide composition remains rare under ambient conditions, and the mechanistic origin of anomalous photoluminescence in…
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…
We examine the electronic properties of newly discovered "ferroelectric" metal LiOsO$_3$ combining density-functional and dynamical mean-field theories. We show that the material is close to a Mott transition and that electronic…
The quasi-one-dimensional spin ladder compounds, BaFe$_2$S$_3$ and BaFe$_2$Se$_3$, are investigated by infrared spectroscopy and density functional theory (DFT) calculations. We observe strong anisotropic electronic properties and an…
We theoretically study the superconducting properties of multi-band two-dimensional transition metal oxide superconductors by analyzing not only the role played by conventional singlet pairings, but also by the triplet order parameters,…
We present a strategy to design structures for which a polar lattice distortion induces weak ferromagnetism. We identify a large class of multiferroic oxides as potential realizations and use density-functional theory to screen several…