相关论文: Comparison between classical potentials and ab ini…
On the basis of the pseudopotential plane-wave(PP-PW) method in combination with the local-density-functional theory(LDFT), complete stress-strain curves for the uniaxial loading and uniaxial deformation along the [001] and [111]…
Recent computational and theoretical studies have shown that the deformation of colloidal suspensions under a steady shear is highly heterogeneous at the particle level and demonstrate a critical influence on the macroscopic deformation…
The determination of the mechanical properties of soils containing particles larger than the allowable size by standard laboratory equipment is problematic. It is indeed necessary to eliminate the coarsest fraction to carry out the tests,…
Bilayer borophene has recently attracted much interest due to its outstanding mechanical and electronic properties. The interlayer interactions of these bilayers are reported differently in theoretical and experimental studies. Herein, we…
We present a computational scheme to study spin excitations in magnetic materials from first principles. The central quantity is the transverse spin susceptibility, from which the complete excitation spectrum, including single-particle…
By fitting to a database of ab-initio forces and energies, we can extract pair potentials for alloys, with a simple six-parameter analytic form including Friedel oscillations, which give a remarkably faithful account of many complex…
Strain represents an ubiquitous feature in semiconductor heterostructures, and can be engineered by different means in order to improve the properties of various devices, including advanced MOSFETs and spin-based qubits. However, its…
We theoretically investigate an extrinsic spin Hall effect (SHE) in semiconductor heterostructures due to the scattering by an artificial potential created by antidot, STM tip, etc. The potential is electrically tunable. First, we formulate…
We provide a systematic test of empirical theories of covalent bonding in solids using an exact procedure to invert ab initio cohesive energy curves. By considering multiple structures of the same material, it is possible for the first time…
An asymptotic interface equation for directional solidification near the absolute stabiliy limit is extended by a nonlocal term describing a shear flow parallel to the interface. In the long-wave limit considered, the flow acts…
The scattering problem under the influence of the Aharonov-Bohm (AB) potential is reconsidered. By solving the Lippmann-Schwinger (LS) equation we obtain the wave function of the scattering state in this system. In spite of working with a…
While isotropic in-plane swelling problems for thin elastic sheets have been studied extensively in recent years, many shape-programmable materials, including nematic solids and 3D-printed structures, are anisotropic, as are most industrial…
This paper aims at developing new shape functions adapted to smooth vanishing coefficients for scalar wave equation. It proposes the numerical analysis of their interpolation properties. The interpolation is local but high order convergence…
High-index surfaces of silicon with adsorbed gold can reconstruct to form highly ordered linear step arrays. These steps take the form of a narrow strip of graphitic silicon. In some cases - specifically, for Si(553)-Au and Si(557)-Au - a…
Although Galerkin discretizations have been intensively employed in the IgA context, an efficient implementation requires special numerical quadrature rules when constructing the system of equations. To avoid this issue, isogeometric…
This work develops user-friendly a posteriori error estimates of finite element methods, based on smoothers of linear iterative solvers. The proposed method employs simple smoothers, such as Jacobi or Gauss-Seidel iteration, on an auxiliary…
Ab initio formulations of the interlayer exchange coupling (IEC) between two, in general non-collinearly aligned magnetic slabs embedded in a non-magnetic spacer are reviewed whereby both the spacer and the magnetic slabs as well as their…
Stacking of two-dimensional (2D) materials has emerged as a facile strategy for realising exotic quantum states of matter and engineering electronic properties. Yet, developments beyond the proof-of-principle level are impeded by the vast…
The properties of a semiconductor get drastically modified when the crystal point group symmetry is broken under an arbitrary strain. We investigate the family of semiconductors consisting of GaAs, GaSb, InAs and InSb, considering their…
Based on first-principles calculation we predict two new thermodynamically stable layered-phases of silicon, named as silicites, which exhibit strong directionality in the electronic and structural properties. As compared to silicon…