相关论文: Mechanics properties of Mono-layer Hexagonal Boron…
Heat management becomes more and more critical, especially in miniaturized modern devices, so the exploration of highly thermally conductive materials with electrical insulation and favorable mechanical properties is of great importance.…
We investigated the possibility of superconductivity in monolayer hexagonal boron nitride (h-BN) doped using each group-1 (Li, Na, K) and group-2 (Be, Mg, Ca, Sr, Ba) atom via ab-initio calculations. Consequently, we reveal that Sr- and…
New low-order $H(\textrm{div})$-conforming finite elements for symmetric tensors are constructed in arbitrary dimension. The space of shape functions is defined by enriching the symmetric quadratic polynomial space with the $(d+1)$-order…
We describe the elasticity of compressed microgel suspensions starting from a core--shell model for the single particle. The mechanical properties of the inner core and of the outer corona are described via the mean field Flory theory, and…
In the perspective of homogenization theory, strain-gradient elasticity is a strategy to describe the overall behaviour of materials with coarse mesostructure. In this approach, the effect of the mesostructure is described by the use of…
The strong excitonic emission at 5.75 eV of hexagonal boron nitride (h-BN) makes this material one of the most promising candidate for light emitting devices in the far ultraviolet (UV). However, single excitons occur only in perfect…
The calculated effects of interstitial hydrogen on the elastic properties of alpha-iron from our earlier work are used to describe the H interactions with homogeneous strain fields using ab initio methods. In particular we calculate the H…
Single-layer and bilayer carbon and hexagonal boron nitride nanoscrolls as well as nanoscrolls made of bilayer graphene/hexagonal boron nitride heterostructure are considered. Structures of stable states of the corresponding nanoscrolls…
Hexagonal boron nitride (h-BN) has attracted significant attention due to its superior properties as well as its potential as an ideal dielectric layer for graphene-based devices. The h-BN films obtained via chemical vapor deposition in…
Monolayer hexagonal boron nitride (hBN) has recently become the focus of intense research as a material to host quantum emitters. Although it is well known that such emission is associated with point defects, so far no conclusive…
The needs for efficient heat removal and superior thermal conduction in nano/micro devices have triggered tremendous studies in low-dimensional materials with high thermal conductivity. Hexagonal boron nitride (h-BN) is believed to be one…
When the elastic properties of structured materials become direction-dependent, the number of their descriptors increases. For example, in two-dimensions, the anisotropic behavior of materials is described by up to 6 independent elastic…
Hexagonal boron nitride (hBN) is attracting a lot of attention in the last years, thanks to its many remarkable properties. These include the presence of single-photon emitters with superior optical properties, which make it an ideal…
We report resonant inelastic X-ray scattering (RIXS) measurements on the prototypical hexagonal boron nitride hBN layered compound. The RIXS results at the B and N K edges have been combined with electron energy loss spectroscopy (EELS)…
Here, by making use of medium and high resolution autocorrected off-axis electron holography, we directly probe the electrostatic potential as well as in-plane and out-of-plane charge delocalization at edges and steps in multilayer…
When two-dimensional atomic layers of different materials are brought into close proximity to form van der Waals (vdW) heterostructures, interactions between adjacent layers significantly influence their physicochemical properties. These…
We introduce an interatomic potential for hexagonal boron nitride (hBN) based on the Gaussian approximation potential (GAP) machine learning methodology. The potential is based on a training set of configurations collected from density…
Monolayers of hexagonal boron nitride (h-BN) can in principle be identified by a Raman signature, consisting of an upshift in the frequency of the E2g vibrational mode with respect to the bulk value, but the origin of this shift (intrinsic…
In this work, we present a high-throughput first-principles study of elastic properties of bulk and monolayer materials mainly using the vdW-DF-optB88 functional. We discuss the trends on the elastic response with respect to changes in…
We derive electronic tight-binding Hamiltonians for strained graphene, hexagonal boron nitride and transition metal dichalcogenides based on Wannier transformation of {\it ab initio} density functional theory calculations. Our microscopic…