Related papers: van der Waals forces stabilize low-energy polymorp…
Growth parameters play a significant role in the crystal quality and physical properties of layered materials. Here we present a case study on a van der Waals magnetic NbFeTe2 material. Two different types of polymorphic NbFeTe2 phases,…
The first principles approaches, density functional theory (DFT) and quantum Monte Carlo, have been used to examine the balance between van der Waals (vdW) forces and hydrogen (H) bonding in ambient and high pressure phases of ice. At…
Anisotropic crystals have recently attracted considerable attention because of their ability to support polaritons with a variety of unique properties, such as hyperbolic dispersion, negative phase velocity, or extreme confinement.…
Compared to electronic phase transitions, structural phase transitions of crystals are challenging to control due to the energy cost of breaking dense solid bonds. Recently, however, electric field switching of stacking configuration…
Density functional theory calculations with a correction of the long-range dispersion force, namely the van der Waals (vdW) force, are performed for SiC polytypes. The lattice parameters are in good agreement with those obtained from…
Detailed physisorption data from experiment for the H_2 molecule on low-index Cu surfaces challenge theory. Recently, density-functional theory (DFT) has been developed to account for nonlocal correlation effects, including van der Waals…
The individual building blocks of van der Waals (vdW) heterostructures host fascinating physical phenomena, ranging from ballistic electron transport in graphene to striking optical properties of MoSe2 sheets. The presence of bonded and…
The van der Waals class of materials offer an approach to two-dimensional magnetism as their spin fluctuations can be tuned upon exfoliation of layers. Moreover, it has recently been shown that spin-lattice coupling and long-range magnetic…
The inherent structures ({\it IS}) are the local minima of the potential energy surface or landscape, $U({\bf r})$, of an {\it N} atom system. Stillinger has given an exact {\it IS} formulation of thermodynamics. Here the implications for…
While the interactions between water molecules are dominated by strongly directional hydrogen bonds (HBs), it was recently proposed that relatively weak, isotropic van der Waals (vdW) forces are essential for understanding the properties of…
Highly polarizable metastable He* ($\mathrm{2^3S}$) and Ne* ($\mathrm{2^3P}$) atoms have been diffracted from a 100 nm period silicon nitride transmission grating and the van der Waals coefficients $C_3$ for the interaction of the excited…
We studied magnetic states and phase transitions in the van der Waals antiferromagnet VBr3 by specific heat and magnetization measurements of single crystals in high magnetic fields and by ab initio density functional theory calculations…
Mechanical confinement strategies, such as van der Waals (vdW) squeezing, have emerged as promising routes for synthesizing non-vdW two-dimensional (2D) layers, surprisingly yielding high-quality single crystals with lateral sizes…
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…
Understanding how soft particles can fill the space is still an open question. Structures far from classical FCC or BCC phases are now commonly experimentally observed in many different systems. Models based on pair interaction between soft…
Manipulation of long-range order in two-dimensional (2D) van der Waals (vdW) magnetic materials (e.g., CrI$_3$, CrSiTe$_3$ etc.), exfoliated in few-atomic layer, can be achieved via application of electric field, mechanical-constraint,…
Nonlinear mechanics of solids is an exciting field that encompasses both beautiful mathematics, such as the emergence of instabilities and the formation of complex patterns, as well as multiple applications. Two-dimensional crystals and van…
The structural and elastic properties of orthorhombic black phosphorus have been investigated using first-principles calculations based on density functional theory. The structural parameters have been calculated using the local density…
Van der Waals (vdW) polytypes of broken inversion and mirror symmetries were recently shown to exhibit switchable electric polarization even at the ultimate two-layer thin limit. Their out-of-plane polarization was found to accumulate in a…
Bi2Se3 and Bi2Te3 are layered compounds of technological importance, being excellent thermoelectric materials as well as topological insulators. We report density functional theory calculations of the atomic, electronic and thermoelectric…