相关论文: Method for determining optimal supercell represent…
We develop a generalized theory for the scattering process produced by interface roughness on charge carriers and which is suitable for any semiconductor heterostructure. By exploiting our experimental insights into the three-dimensional…
In this paper, a direct finite element method is proposed for solving interface problems on unfitted meshes. This new method treats the two interface conditions as an $H^{\frac12}(\Gamma)\times H^{-\frac12}(\Gamma)$ pair for the mutual…
We predict the structural interaction of crystalline solid-melt interfaces using amplitude equations which are derived from classical density functional theory or phase-field-crystal modeling. The solid ordering decays exponentially on the…
The interaction between graphene and substrates provides a viable routes to enhance functionality of both materials. Depending on the nature of electronic interaction at the interface, the electron band structure of graphene is strongly…
Poor quality interfaces between metal and graphene cause non-linearity and impair the carrier mobility in graphene devices. Here, we use aberration corrected scanning transmission electron microscopy to observe hexagonally close-packed Ti…
We present a new variant of the geometry reconstruction approach for the formulation of atomistic/continuum coupling methods (a/c methods). For multi-body nearest-neighbour interactions on the 2D triangular lattice, we show that patch test…
In this article, we report the influence of the interfacial roughness on the thermal boundary conductance between two crystals, using molecular dynamics. We show evidence of a transition between two regimes, depending on the interfacial…
We examine the atomistic scale dependence of material's resistance-to-failure by numerical simulations and analytical analysis in electrical analogs of brittle crystals. We show that fracture toughness depends on the lattice geometry in a…
Metallenes are atomically thin, nonlayered two-dimensional materials. While they have appealing properties, their isotropic metallic bonding makes their stabilization difficult and presents considerable challenges to their synthesis and…
The optimal geometries of the acousto-optic interaction are determined by extreme surfaces method for a number of acousto-optic crystals.
Interface states in photonic crystals (PCs) have attracted attention for the special properties, such as high transmission efficiency in bend waveguides, and their generation related to the topological phase. Previous works on interface…
Two-dimensional (2D) materials are outstanding platforms for exotic physics and emerging applications by forming interfaces. In order to efficiently take into account the substrate screening in the quasiparticle energies of 2D materials,…
The in-plane lattice constants of close-packed planes of fcc and hcp Ni and Co match that of graphite almost perfectly so that they share a common two dimensional reciprocal space. Their electronic structures are such that they overlap in…
The thermal interface conductance between Al and Si was simulated by a non-equilibrium molecular dynamics method. In the simulations, the coupling between electrons and phonons in Al are considered by using a stochastic force. The results…
We carry out molecular statics (MS) simulations to study the indentation process of Pt (111) surfaces using an indenter with the radius of 5-20 nm. The substrate and indenter surfaces are either bare or graphene-covered. Our simulations…
We reveal intrinsic fracture nonreciprocity, manifesting as directional asymmetry in crack resistance, in two-dimensional heterostructures engineered through lattice-mismatched interfaces. Density-functional theory combined with…
We provide a theoretical framework to analyze the properties of frontal collisions of two growing interfaces considering different short range interactions between them. Due to their roughness, the collision events spread in time and form…
Highly ordered epitaxial interfaces between organic semiconductors are considered as a promising avenue for enhancing the performance of organic electronic devices including solar cells, light emitting diodes, and transistors, thanks to…
We perform a systematic comparison of various numerical schemes for the approximation of interface problems. We consider unfitted approaches in view of their application to possibly moving configurations. Particular attention is paid to the…
The thermodynamics of the lattice model of intercalation of ions in crystals is considered in the mean field approximation. Pseudospin formalism is used for the description of interaction of electrons with ions and the possibility of…