Related papers: Charge-order-induced ferroelectricity in LaVO$_{3}…
Charge-order-driven ferroelectrics are an emerging class of functional materials, distinct from conventional ferroelectrics, where electron-dominated switching can occur at high frequency. Despite their promise, only a few systems…
We carry out first-principles density-functional-theory calculations to elucidate the polarization switching mechanism in charge-ordering-induced ferroelectrics based on the prototypical case of the (SrVO$_3$)$_1$(LaVO$_3$)$_1$…
Oxide superlattices represent a potent avenue for tailoring emergent electronic phases through sophisticated interfacial charge transfer and dynamic lattice distortions. This study systematically investigates the structural and electronic…
Multiferroic materials have attracted great interests but are rare in nature. In many transitional metal oxides, charge ordering and magnetic ordering coexist, so that a method of engineering charge-ordered materials into ferroelectric…
Phonon spectra of the paraelectric phase, structure and distribution of polarization in the polar ground state, and energies of ferroelectrically and antiferroelectrically ordered phases were calculated for stress-free…
Properties of (BaTiO$_3$)$_1$/(BaZrO$_3$)$_n$ ferroelectric superlattices (SLs) with $n = {}$1--7 grown in the [001] direction are calculated from first principles within the density functional theory. It is revealed that the…
Using density functional theory calculations, ultrathin films of SrVO3(d1) and SrCrO3(d2) on SrTiO3 substrates have been studied as possible multiferroics. Although both are metallic in the bulk limit, they are found to be insulating as a…
Interfaces in oxide heterostructures always provide a fertile ground for emergent properties. Charge transfer from a high energy band to a low energy opponent is naturally expected, as occurring in semiconductor $p$-$n$ junctions. In this…
Motivated by recent experimental suggestions of charge-order-driven ferroelectricity in organic charge-transfer salts, such as $\kappa$-(BEDT-TTF)$_2$Cu[N(CN)$_2$]Cl, we investigate magnetic and charge-ordered phases that emerge in an…
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…
Transition metal oxide perovskites are an ideal platform for exploring the interplay between spin, orbital, charge and lattice degrees of freedom. Among them, \ce{LaVO3} has been extensively studied in heterostructures and superlattices,…
Antiferroelectrics are promising materials for high energy density capacitors and the search for environmentally-friendly and efficient systems is actively pursued. An elegant strategy to create and design new (anti)ferroic system relies on…
By means of first-principles simulations, we unambiguously show that improper ferroelectricity in magnetite in the low-temperature insulating phase is driven by charge-ordering. An accurate comparison between monoclinic ferroelectric Cc and…
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…
La doped SrFeO$_{3}$, La$_{1/3}$Sr$_{2/3}$FeO$_{3}$, exhibits a metal-to-insulator transition accompanied by both antiferromagnetic and charge ordering states along with the Fe-O bond disproportionation below a critical temperature near…
Employing a first-principles and model Hamiltonian approach, we work out the electronic properties of polar-polar LaVO$_3$/KTaO$_3$ (LVO/KTO, 001) heterostrctures, with up to six layers of KTO and five layers of LVO. Our analyses indicate…
The experimental observation that vanadate superlattices (LaVO$_3$)$_m$/SrVO$_3$ show ferromagnetism up to room temperature [U.\ L\"uders {\it et al.}, Phys.\ Rev.\ B {\bf 80}, 241102R (2009)] is investigated by means of density functional…
At interfaces between oxide materials, lattice and electronic reconstructions always play important roles in exotic phenomena. In this study, the density functional theory and maximally localized Wannier functions are employed to…
Strong electronic interactions can drive a system into a state with a symmetry breaking. Lattice frustration or competing interactions tend to prevent a symmetry breaking, leading to quantum disordered phases. In spin systems frustration…
In this letter, we report the structural, electronic and ferroelectric properties of the layered mixed-valent transition-metal compound, Sr$_{4}$Fe$_{6}$O$_{12}$ (SFO). We demonstrate how SFO undergoes a phase transition from a…