Related papers: van der Waals forces stabilize low-energy polymorp…
The structural and electronic properties of bulk, monolayer and ultrathin films of V$_2$O$_5$ and MoO$_3$ layered oxides have been studied with first-principles density functional theory calculations including Van der Waals dispersion…
The growing families of two-dimensional crystals derived from naturally occurring van der Waals materials offer an unprecedented platform to investigate elusive physical phenomena and could be of use in a diverse range of devices. Of…
In this letter, we show that a new class of two-dimensional phosphorus allotropes can be constructed via assembling the previously proposed ultrathin metastable phosphorus nanotube into planar structures in different stacking orientations.…
Chirality is probably the most mysterious among all symmetry transformations. Very readily broken in biological systems, it is practically absent in naturally occurring inorganic materials and is very challenging to create artificially.…
Using fourth-order perturbation theory, a general formula for the van der Waals potential of two neutral, unpolarized, ground-state atoms in the presence of an arbitrary arrangement of dispersing and absorbing magnetodielectric bodies is…
AuSn$_{4}$ is the example of an compound that exhibits topological properties. Recent XRD measurements reveal an ambiguous nature of the crystal structure, as it can be realized with either Aea2 or Ccca symmetry. Motivated by this, we…
Van der Waals heterostructures are constructed by stacking different atomic layers and can inherit many novel electronic and optical properties from the constituting atomic layers. Mechanical stability is of key importance for the high…
Ferroelectric glass-ceramics are promising composite materials with dual properties, of high dielectric permittivity and high dielectric breakdown strength. In this context, new phosphate glass-ceramics 2BaO-0.5Na2O 2.5[(1-x)Nb2O5…
Unlike crystals, glasses age or devitrify over time, reflecting their non-equilibrium nature. This lack of stability is a serious issue in many industrial applications. Here, we show by numerical simulations that the devitrification of…
The chromoelectric polarizability of mesons governs the strength of the gluonic van der Waals force and therefore of non-quark-exchange processes in hadronic physics. We compute the polarizability of heavy mesons with the aid of lattice…
We used first-principles methods to perform a systematic search for potentially-stable phases of multiferroic BiFeO3. We considered a simulation cell compatible with the atomic distortions that are most common among perovskite oxides, and…
The discovery of ordered magnetism in two-dimensional van der Waals materials at the monolayer limit challenges the Mermin-Wagner theorem, which forbids spontaneous breaking of continuous symmetries in two dimensions at finite temperatures.…
When sheets of layered material like C, WS$_2$ or BN are restricted to finite sizes, they generally form single- and multi-walled hollow nanoparticles in order to avoid dangling bonds. Using continuum approaches to model elastic deformation…
The cohesive energy, equilibrium lattice constant, and bulk modulus of noble metals are computed by different van der Waals-corrected Density Functional Theory methods, including vdW-DF, vdW-DF2, vdW-DF-cx, rVV10 and PBE-D. Two…
The exfoliation energy - quantifying the energy required to extract a two-dimensional (2D) sheet from the surface of a bulk material - is a key parameter determining the synthesizability of 2D compounds. Here, using ab initio calculations,…
An outstanding challenge of theoretical electronic structure is the description of van der Waals (vdW) interactions in molecules and solids. Renewed interest in resolving this is in part motivated by the technological promise of layered…
Reconfigurable metamaterials require constituent nanostructures to demonstrate switching of shapes with external stimuli. For generality, such nanostructures would touch and stick to other surfaces in one of its configurations. Yet, a…
Two-dimensional (2D) layered magnetic materials are generating a great amount of interest for the next generation of electronic devices thanks to their remarkable properties associated to spin dynamics. The recently discovered layered…
Under normal conditions, bulk crystals of BiScO$_3$ , BiCrO$_3$, BiMnO$_3$, BiFeO$_3$, and BiCoO$_3$ present three very different variations of the perovskite structure: an antipolar phase, a rhombohedral phase with a large polarization…
We derive the exchange-correlation potential corresponding to the nonlocal van der Waals density functional [M. Dion, H. Rydberg, E. Schroder, D. C. Langreth, and B. I. Lundqvist, Phys. Rev. Lett. 92, 246401 (2004)]. We use this potential…