Related papers: Rational Design of Half-Metallic Heterostructures
Two-dimensional lead halide perovskites are promising materials for optoelectronics due to the tunability of their properties with the number of lead halide layers and the choice of an organic spacer. Physical understanding for the rational…
Although the electrical transport properties of mesoscopic metallic samples have been investigated extensively over the past two decades, the thermal properties have received far less attention. This may be due in part to the difficulty of…
Material science is an important foundation of modern society development, covering significant areas like chemosynthesis and metamaterials. Click chemistry provides a simple and efficient paradigm for achieving molecular diversity by…
Two-dimensional Dirac semimetals with a single massless Dirac cone exhibit the parity anomaly. Usually, such a kind of anomalous topological semimetallic phase in real materials is unstable where any amount of disorder can drive it into a…
Polar metals are an underexplored material class combining two properties that are typically incompatible, namely a polar crystal structure and reasonable electrical conductivity. These intriguing materials offer a unique combination of…
Heusler compounds offer potential as spintronic devices due to their spin-polarization and half-metallicity properties, where electron spin-majority (minority) manifold exhibits states (band gap) at the electronic chemical potential,…
We present a novel de-homogenization approach for efficient design of high-resolution load-bearing structures. The proposed approach builds upon a streamline-based parametrization of the design domain, using a set of space-filling and…
Half-metallic ferrimagnetism is crucial for spintronic applications with respect to ferromagnets due to the lower stray fields created by these materials. Studying the effect of defects in CrAs and related transition-metal chalcogenides and…
Ferroelectricity can exist in elemental phases as a result of charge transfers between atoms occupying inequivalent Wyckoff positions. We investigate the emergence of ferroelectricity in two-dimensional elemental materials with buckled…
Employing {\it ab initio} electronic structure calculations we extensively study ternary Heusler compounds having the chemical formula X$_2$X$^\prime$Z, where X = Mn, Fe or Co; Z = Al or Si; and X$^\prime$ changes along the row of 4$d$…
Within a decade of fruitful developments, metamaterials became a prominent area of research, bridging theoretical and applied electrodynamics, electrical engineering and material science. Being man-made structures, metamaterials offer a…
Chromium dioxide (CrO2) offers a rare example of metallic ferromagnetism among stoichiometric transition-metal oxides. What makes it even more remarkable is the half-metallic electronic structure. Today, CrO2 is widely used in…
Using density-functional theory within the generalized gradient approximation, we show that Si-based heterostructures with 1/4 layer $\delta$-doping of {\em interstitial} Mn (Mn$_{\mathrm int}$) are half-metallic. For Mn$_{\mathrm int}$…
The design of specified nonlinear mechanical responses into a structure or material is a highly sought after capability, which would have a significant impact in areas such as wave tailoring in metamaterials, impact mitigation, soft…
Materials designed by nature commonly exhibit functional grading and laminated structures, particularly when intended for enhanced impact protection. Synthetic materials have also found success in exploiting this concept with fully dense…
We derive and analyze a novel approach for modeling and computing the mechanical relaxation of incommensurate 2D heterostructures. Our approach parametrizes the relaxation pattern by the compact local configuration space rather than real…
We investigate theoretically the electronic structure of graphene and boron nitride (BN) lateral heterostructures, which were fabricated in recent experiments. The first-principles density functional calculation demonstrates that a huge…
Metasurface lenses, namely metalenses, are ultrathin planar nanostructures that are capable of manipulating the properties of incoming light and imparting lens-like wavefront to the output. Although they have shown promising potentials for…
Mechanical cloaks are materials engineered to manipulate the elastic response around objects to make them indistinguishable from their homogeneous surroundings. Typically, methods based on material-parameter transformations are used to…
Kirigami, the art of introducing cuts in thin sheets to enable articulation and deployment, has become an inspiration for a novel class of mechanical metamaterials with unusual properties. Here we complement the use of periodic tiling…