Related papers: van der Waals interaction in iron-chalcogenide sup…
We present a theoretical study of wetting phenomena and interactions between liquid-vapor interfaces based on the density functional theory. The focus is mostly on the impact of long-range van der Waals interactions both within the fluid…
This study delves into the intriguing properties of 1H/1T-TaS$_2$ van der Waals heterostructure, focusing on the transparency of the 1H layer to the Charge Density Wave of the underlying 1T layer. Despite the sizable interlayer separation…
We investigate fundamental properties of meta-generalized-gradient approximations (meta-GGAs) to the exchange-correlation energy functional, which have an implicit density dependence via the Kohn-Sham kinetic-energy density. To this…
Since the discovery of graphene, a tremendous amount of two dimensional (2D) materials have surfaced. Their electronic properties can usually be well understood without considering correlations between electrons. On the other hand, strong…
The iron chalcogenides FeSe and FeS are superconductors composed of two-dimensional sheets held together by van der Waals interactions, which makes them prime candidates for the intercalation of various guest species. We review the…
Bandgap engineering and quantum confinement in semiconductor heterostructures provide the means to fine-tune material response to electromagnetic fields and light in a wide range of the spectrum. Nonetheless, forming semiconductor…
Transition metal monochalcogenides comprise a class of two-dimensional materials with electronic band gaps that are highly sensitive to material thickness and chemical composition. Here, we explore the tunability of the electronic…
In density functional theory (DFT), exact constraints, fundamental mathematical properties of the exchange-correlation (XC) energy and its underlying XC hole, along with paradigm systems such as the uniform electron gas and the hydrogen…
Quantitative predictions of the Li intercalation voltage and of the electronic properties of rechargeable battery cathode materials are a substantial challenge for first-principles theory due to the possibility of (1) strong correlations…
The interplanar bond strength in graphite has been identified to be very low owing to the contribution of the van der Waals interaction. However, in this study, we use microscopic picosecond ultrasound to demonstrate that the elastic…
Quantum sensing of meV-scale scattering and absorption of impinging particles with electrons in solid state detectors is a challenging technological advancement with the potential to enable breakthroughs in quantum information applications…
Semilocal exchange-correlation functionals are the most accurate, realistic and widely used ones to describe the complex many-electron effects of two-dimensional quantum systems. Beyond local density approximation, the generalized gradient…
GaSe is an important member of the post-transition metal chalcogenide family and is an emerging two-dimensional (2D) semiconductor material. Because it is a van der Waals material, it can be fabricated into atomic-scale ultrathin films,…
In principle, density functional theory yields the correct ground-state densities and energies of electronic systems under the action of a static external potential. However, traditional approximations fail to include Van der Waals energies…
We present a list of optimized damping range parameters $s_R$ to be used with the Tkatchenko-Scheffler van der Waals dispersion-correction scheme [Phys. Rev. Lett. 102, 073005 (2009)]. The optimal $s_R$ are obtained for seven popular…
Heterostructures of 2D van der Waals semiconductor materials offer a diverse playground for exploring fundamental physics and potential device applications. In InSe/GaSe heterostructures formed by sequential mechanical exfoliation and…
The bulk properties (lattice constants, bulk moduli, and cohesive energies) of alkali, alkaline-earth, and transition metals are studied within the framework of the recently developed meta-GGA (meta-Generalized Gradient Approximation)…
A calculation of the inelastic scattering rate of Xe atoms on Cu(111) is presented. We focus in the regimes of low and intermediate velocities, where the energy loss is mainly associated to the excitation electron-hole pairs in the…
Semilocal density functionals for the exchange-correlation energy are needed for large electronic systems. The Tao-Perdew-Staroverov-Scuseria (TPSS) meta-generalized gradient approximation (meta-GGA) is semilocal and usefully accurate, but…
Computationally-efficient semilocal approximations of density functional theory at the level of the local spin density approximation (LSDA) or generalized gradient approximation (GGA) poorly describe weak interactions. We show improved…