相关论文: Engineering multifunctionality at oxide interfaces…

We propose a method of controlling the metal-insulator transition of one perovskite material at its interface with a another ferroelectric material based on first principle calculations. The operating principle is that the rotation of…

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$_3$)$_1$…

I propose a method for ultrafast switching of ferroelectric polarization using mid-infrared pulses. This involves selectively exciting the highest frequency $A_1$ phonon mode of a ferroelectric material with an intense mid-infrared pulse.…

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…

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…

Layers of perovskites, found in 3D materials, 2D heterostructures, and nanotubes, often distort from high symmetry to facilitate dipole polarisation that is exploitable in many applications. Using density-functional theory calculations,…

Ferroelectric-dielectric superlattices have attracted renewed interest for their ability to frustrate the polar order, leading to the emergence of exotic polar textures. The electrostatic depolarization, thought to be responsible for the…

BiFeO3 is a model multiferroic in which the ferroelectric polarization is coupled to ferroelastic lattice distortions, yet deterministic control of its domain structure remains limited by high switching fields and competing polarization…

The switching of electric polarization induced by electric fields -a fundamental functionality of ferroelectrics- is closely associated with the motions of the domain walls that separate regions with distinct polarization directions.…

We investigate the interplay between the magnetic and the superconducting degrees of freedom in unconventional multi-band superconductors such as iron pnictides. For this purpose a dynamical mode-mode coupling theory is developed based on…

Ferroic transition metal oxides, which exhibit spontaneous elastic, electrical, magnetic or toroidal order, exhibit functional properties that find use in ultrastable solid-state memories to sensors and medical imaging technologies. To…

We present a systematic approach to modeling the electrical and structural properties of charge-mismatched superlattices from first principles. Our strategy is based on bulk calculations of the parent compounds, which we perform as a…

Using diffusion Monte Carlo (DMC) and density functional theory (DFT) calculations, we examined the structural stability and interlayer binding properties of PtSe$_2$, a representative transition metal dichalcogenide (TMD) with strong…

The structure and properties of the 1:1 superlattice of LaVO$_{3}$ and SrVO$_{3}$ are investigated with a first-principles density-functional-theory-plus-$U$ (DFT+$U$) method. The lowest energy states are antiferromagnetic charge-ordered…

The effect of octahedral tilting on the acentric structural transitions in AGaO$_{3}$/A'GaO$_{3}$ [001], [110], and [111] superlattices (A, A' = La, Pr, Nd) is studied using density functional theory. We find the displacive transitions are…

Interfaces can differ from their parent compounds in terms of charge, spin, and orbital orders and are fertile ground for emergent phenomena, strongly correlated physics, and device applications. Here, we discover that ferroelectric order…

A 3D layered system of charges with logarithmic interaction parallel to the layers and random dipoles is studied via a novel variational method and an energy rationale which reproduce the known phase diagram for a single layer. Increasing…

In this paper, an efficient computational material design approach (cluster expansion) is employed for the ferroelectric $PbTiO_3$/$SrTiO_3$ system. Via exploring a conguration space including over $3 \times 10^6$ candidates, two special…

We study spin switching effects in finite-size superconducting multivalve structures. We examine $\rm F_1F_2SF_3$ and $\rm F_1F_2SF_3F_4$ hybrids where a singlet superconductor ($\rm S$) layer is sandwiched among ferromagnet ($\rm F$)…

Many dipolar topological structures have been experimentally demonstrated in (PbTiO$_3$)$_n$/(SrTiO$_3$)$_n$ superlattices, such as flux-closure, vortice, and skyrmion. In this work, we employ deep potential molecular dynamics (MD) to…