Related papers: How Does Intercalation Reshape Layered Structures?…
Microscopic control over polar molecules with tunable interactions would enable realization of novel quantum phenomena. Using an applied electric field gradient, we demonstrate layer-resolved state preparation and imaging of ultracold…
Membranes selective to ions of the same charge are increasingly sought for wastewater processing and valuable element recovery. However, while narrow channels are known to be essential, other membrane parameters remain difficult to identify…
We study interacting bosons in optical lattices in the weak-tunneling regime in systems that exhibit the coexistence of Mott-insulating and condensed phases. We discuss the nature of the condensed ground state in this regime and the…
Magnesium and its alloys are intriguing as possible biodegradable biomaterials due to their unique combination of biodegradability and high specific mechanical properties. However, uncontrolled biodegradation of magnesium during…
We examined the characteristics of a metal-insulator transition on a two-dimensional non-bipartite lattice when both disorders and electron interactions are present. Using a real-space renormalization group method and finite-size scaling…
V$_2$O$_5$ is a promising battery electrode material that can intercalate not only Li, but also more abundant alkaline metals such as Na and K, and even multivalent ions such as Al, Ca, Cu, Mg, and Zn. V$_2$O$_5$ exhibits several different…
We use ab initio simulations to investigate the properties of a sodium borosilicate glass of composition 3Na_2O-B_2O_3-6SiO_2. We find that the broadening of the first peak in the radial distribution functions g_BO(r) and g_BNa(r) is due to…
Defects in a material can significantly tune properties and enhance utility. Hybrid functionals like HSE06 are often used to describe solids with such defects. However, geometry optimization (including accounting for effects such as…
Decoupling of the graphene layer from the ferromagnetic substrate via intercalation of sp metal has recently been proposed as an effective way to realize single-layer graphene-based spin-filter. Here, the structural and electronic…
A multi-timescale hybrid model is proposed to study microscopically the degraded performance of electronic devices, covering three individual stages of radiation effects studies, including ultrafast displacement cascade, intermediate defect…
The interlayer coupling between (Ga,Mn)As ferromagnetic layers in all-semiconductor superlattices is studied theoretically within a tight-binding model, which takes into account the crystal, band and magnetic structure of the constituent…
Epitaxial interfaces and superlattices comprised of polar and non-polar perovskite oxides have generated considerable interest because they possess a range of desirable properties for functional devices. In this work, emergent polarization…
Co-adsorption of Bi and Sb on Ag(111) at room temperature yields a single-layer Bi(1-x)Sb(x) alloy with a rectangular 3xsqrt(3) structure containing four atoms per unit cell (2/3 ML total coverage) and lacking long-range chemical order. We…
Natural materials often feature a combination of soft and stiff phases, arranged to achieve excellent mechanical properties, such as high strength and toughness. Many natural materials have even independently evolved to have similar…
Alloys with a first-order magnetic transition are central to solid-state refrigeration technology, sensors and actuators, or spintronic devices. The discontinuous nature of the transition in these materials is a consequence of the coupling…
The embrittlement of metallic alloys by liquid metals leads to catastrophic material failure and severely impacts their structural integrity. The weakening of grain boundaries by the ingress of liquid metal and preceding segregation in the…
In this study, we present a first-principles investigation of the electronic and optical properties of gallium nitride (GaN) bilayers, focusing on the influence of interlayer sliding and spacing. In contrast to the earlier studies on…
We report on spin atomistic calculations used to model static and dynamic magnetic properties of inhomogeneous ultrathin iron films. Active magnetic layers in next-generation spintronic devices are becoming so thin that they exhibit some…
The interfacial structure plays a critical role in modern optoelectronics. Currently multilayer electrodes are used to optimize the injection and lifetime properties. The choice of interlayer is not universal, with different effects for the…
Structural analysis of a layered manganese tungstate diaminoalkane hybrid series suggests that this compound forms a spin-5/2 spin-ladder structure. We use X-ray diffraction, electron microscopy and x-ray absorption spectroscopy results to…