Related papers: Elastic properties of bulk and low-dimensional mat…
Elastic properties of materials are an important factor in their integration in applications. Chemical vapor deposited (CVD) monolayer semiconductors are proposed as key components in industrial-scale flexible devices and building blocks of…
We search for novel two-dimensional materials that can be easily exfoliated from their parent compounds. Starting from 108423 unique, experimentally known three-dimensional compounds we identify a subset of 5619 that appear layered…
Sparse matter is characterized by regions with low electron density and its understanding calls for methods to accurately calculate both the van der Waals (vdW) interactions and other bonding. Here we present a first-principles density…
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…
Equilibrium polyethylene crystal structure, cohesive energy, and elastic constants are calculated by density-functional theory applied with a recently proposed density functional (vdW-DF) for general geometries [Phys. Rev. Lett. 92, 246401…
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…
Proper inclusion of van der Waals (vdW) interactions in theoretical simulations based on standard density functional theory (DFT) is crucial to describe the physics and chemistry of systems such as organic and layered materials. Many…
The layering approach used in fused filament fabrication (FFF) enables creation of complex designs generated by topology optimization. Defects associated with the layer-by-layer process, introduce considerable random variability to the…
Bidimensional materials are ideally viewed as having no thickness, as their name suggests. Their optical response have been previously modelled by a purely bidimensional surface current or by a very thin film with some contradictory…
Stacking and twisting 2D van der Waals (vdW) layers have become versatile platforms to tune electron correlation. These platforms rely on exfoliating vdW materials down to a single and few vdW layers. We calculate the intrinsic…
We have performed accurate ab initio total energy calculations using the full-potential linearized augmented plane wave (FP-LAPW) method with the generalized gradient approximation (GGA) for the exchange-correlation potential to…
We use a data-driven approach to study the magnetic and thermodynamic properties of van der Waals (vdW) layered materials. We investigate monolayers of the form A$_2$B$_2$X$_6$, based on the known material Cr$_2$Ge$_2$Te$_6$, using density…
Although the precise microscopic knowledge of van der Waals interactions is crucial for understanding bonding in weakly bonded layered compounds, very little quantitative information on the strength of interlayer interaction in these…
Noncovalent van der Waals (vdW) interactions are responsible for a wide range of phenomena in matter. Popular density-functional methods that treat vdW interactions use disparate physical models for these intricate forces, and as a result…
The MechElastic Python package evaluates the mechanical and elastic properties of bulk and 2D materials using the elastic coefficient matrix ($C_{ij}$) obtained from any ab-initio density-functional theory (DFT) code. The current version of…
Mechanical and elastic properties of materials are among the most fundamental quantities for many engineering and industrial applications. Here, we present a formulation that is efficient and accurate for calculating the elastic and bending…
The van der Waals density functional (vdW-DF) of Dion et al. [Phys. Rev. Lett. 92, 246401 (2004)] is a promising approach for including dispersion in approximate density functional theory exchange-correlation functionals. Indeed, an…
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…
We report a detailed first principles study on the structural, elastic, vibrational and thermodynamic properties of layered structure energetic alkali metal azides KN$_3$ and RbN$_3$. All the calculations were carried out by means of plane…
Six recently developed exchanged functionals for pairing with different two versions of van der Waals density functionals (vdW-DF) are tested for weakly bonded solids. The test, using 26 layered weakly bonded compounds, benchmarks the…