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The rhombohedral (r) polytypes of transition metal dichalcogenides (TMDs) constitute a novel class of two-dimensional ferroelectric materials, where lateral shifts between parallel layers induce reversible out-of-plane polarization. This…
We use a first-principles calculations approach to reveal the electronic and magnetic properties of chromium diiodide (CrI$_2$) bilayers and establish a hierarchy of magnetic interactions across stable registries. The monolayer presents a…
Fluid ferroelectrics, a recently discovered class of liquid crystals that exhibit switchable, long-range polar order, offer opportunities in ultrafast electro-optic technologies, responsive soft matter, and next-generation energy materials.…
Recent advances in ferroelectrics highlight the role of three-dimensional (3D) polar entities in forming topological polar textures and generating giant electromechanical responses, during polarization rotation. However, current electron…
As machine learning becomes increasingly important in engineering and science, it is inevitable that machine learning techniques will be applied to the investigation of materials, and in particular the structural phase transitions common in…
From monolayers composed of different atoms, we can build structures with spontaneous vertical polarization by conveniently stacking multiple layers. We have studied, using first-principles methods and based on modern polarization theory, a…
We use shear-mode Raman imaging to track ferroelectric switching in multilayer 3$R$-MoS$_2$. Within a single flake, mechanically segmented regions respond independently and follow distinct pathways. Partially polarized end states indicate…
Predicting response of materials to external stimuli is a primary objective of computational materials science. However, current methods are limited to small-scale simulations due to the unfavorable scaling of computational costs. Here, we…
Spontaneous polarization and bulk photovoltaic effect (BPVE) are two concomitant physical properties in ferroelectric materials. The flipping of ferroelectric order usually accompanies with the switching of BPVE as both of them are reversed…
We report a high throughput computational search for two-dimensional ferroelectric materials. The starting point is 252 pyroelectric materials from the computational 2D materials database (C2DB) and from these we identify 64 ferroelectric…
Topological polar textures in ferroelectrics have attracted significant interest for their potential for energy-efficient and high-density data storage and processing. Among these, polar merons and antimerons are predicted in strained and…
Under a sufficiently high applied electric field, a non-polar antiferroelectric material, such as \ce{PbZrO3}, can undergo a rapid transformation to a polar ferroelectric phase. While this behavior is promising for energy storage and…
Modeling ferroelectric materials from first principles is one of the successes of density-functional theory, and the driver of much development effort, requiring an accurate description of the electronic processes and the thermodynamic…
The search for two-dimensional (2D) van der Waals (vdW) multiferroics is an exciting yet challenging endeavor. Room-temperature 2D vdW few-layer multiferroic is a much bigger insurmountable obstacle. Here we report the discovery of an…
Twisted heterostructures of two-dimensional crystals can create a moir\'{e} landscape, which can change the properties of it's parent crystals. However, the reproducibility of manual stacking is far from perfect. Here, the alternated…
In a ferromagnet/heavy-metal bilayer device with strong spin Hall effect an in-plane current excites magnetic dynamics through spin torque. We analyze bilayers with perpendicular magnetization and calculate three-dimensional phase diagrams…
The bistability of charge polarization in ferroelectric materials has long been the basis of ferroelectric devices. However, the ferroelectricity tends to be vanishing as the thickness of materials is reduced to a few nanometers or thinner…
Electric-polarization reversibility in nano-ferroelectric structures renders them as a convenient platform for exploring phase transitions and developing energy-efficient switching devices. However, the fundamental question of how ferroic…
Transition metal dichalcogenides exhibit giant spin-orbit coupling, and intriguing spin-valley effects, which can be harnessed through proximity in van der Waals (vdW) heterostructures. Remarkably, due to the prismatic crystal field, the…
van der Waals stacking of two-dimensional (2D) materials offers a powerful platform for engineering material interfaces with tailored electronic and optical properties. While most van der Waals multilayers have featured inorganic…