Related papers: Elastic properties of bulk and low-dimensional mat…
Van der Waals interactions are ubiquitous and they play an important role for the stability of materials. Current understanding of this type of coupling is based on linear response theory, while optical nonlinearities are rarely considered…
Beyond the study of individual materials, their interfaces and arising functionality are crucial enablers of fundamental science and technological applications. Recently, the arena of two-dimensional (2D) materials was extended to so-called…
A new scheme for the computation of dispersive interactions from first principles is presented. This cost-effective approach relies on a Wannier function representation compatible with density function theory descriptions. This is an…
We investigate the weakening of elastic materials through randomly distributed circles and cracks numerically and compare the results to predictions from homogenization theories. We find a good agreement for the case of randomly oriented…
Any of two or more two-dimensional (2D) materials with similar properties can be alloyed into a new layered material, namely, 2D alloy. Individual monolayer in 2D alloys are kept together by Van der Waals interactions. The property of…
The recent non-local correlation functional of Vydrov and van Voorhis[J. Chem. Phys. 133, 244103 (2010)] is investigated and two new versions of the functional are suggested as being appropriate for describing van der Waals interactions in…
We investigate the lattice and electronic structures of the bulk and surface of the prototypical layered topological insulators Bi$_2$Se$_3$ and Bi$_2$Te$_3$ using ab initio density functional methods, and systematically compare the results…
The more-than-6000 2D materials predicted thus far provide a huge combinatorial space for forming functional heterostructures with bulk materials, with potential applications in nanoelectronics, sensing, and energy conversion. In this work,…
We present results for a density functional theory study of small water clusters and hexagonal ice Ih, using the van der Waals density functional (vdW-DF). In particular, we examine energetic, structural, and vibrational properties of these…
We present a theoretical and computational model for the behavior of a porous solid undergoing two interdependent processes, the finite deformation of a solid and species migration through the solid, which are distinct in bulk and on…
Although density functional theory provides reliable predictions for the static properties of simple fluids under confinement, a theory of comparative accuracy for the transport coefficients has yet to emerge. Nonetheless, there is evidence…
One-dimensional materials have gained much attention in the last decades: from carbon nanotubes to ultrathin nanowires, to few-atom atomic chains, these can all display unique electronic properties and great potential for next-generation…
Van der Waals (vdW) layered materials have rather weaker interlayer bonding than the intra-layer bonding, therefore the exfoliation along the stacking direction enables the achievement of monolayer or few layers vdW materials with emerging…
We study the elastic properties of soft solids containing air bubbles. Contrary to standard porous materials, the softness of the matrix allows for a coupling of the matrix elasticity to surface tension forces brought in by the bubbles.…
Understanding the growth mechanisms of two-dimensional (2D) van der Waals (vdW) heterostructures is of great importance in exploring their functionalities and device applications. A custom-built system integrating physical vapor deposition…
Elasticity of soft materials can be greatly influenced by the presence of air bubbles. Such a capillary effect is expected for a wide range of materials, from polymer gels to concentrated emulsions and colloidal suspensions. Whereas…
Deformations of conventional solids are described via elasticity, a classical field theory whose form is constrained by translational and rotational symmetries. However, flexible metamaterials often contain an additional approximate…
The paper addresses a common assumption of elastoplastic modeling: that the recoverable, elastic strain increment is unaffected by alterations of the elastic moduli that accompany loading. This assumption is found to be false for a granular…
1D van der Waals heterostructures (1D vdWH) were recently reported to be successfully synthesized. We perform molecular dynamics simulations to investigate the buckling behavior of a 1D vdWH composed of inner carbon nanotube, a middle boron…
Van der Waals (vdW) materials provide a platform to study and control the physical properties of low-dimensional materials. While strategies developed for two-dimensional (2D) crystals are not directly transferable to one-dimensional (1D)…