Related papers: Registry dependent potential for interfaces of gol…
Inspired by recent studies of various two-dimensional (2D) metals such as Au, Fe and Ag, we study the growth of two-dimensional gold patches in graphene pores by density-functional theory. We find that at room temperature gold atoms diffuse…
The tunability of the dielectric properties induced by the substrate driven interactions (SDI) and the exchange field (M) due to the ferro-magnetic impurities in graphene monolayer on transition metal dichalcogenide (TMDC) (viz., XY2 , X =…
In the present work, the calculations have been performed for dispersion interaction between heavy elements (Zn$^+$, Cd$^+$, Hg$^+$, Pb$^+$, Zn, Cd, Hg, and Pb) with graphene and carbon nanotubes by evaluating van der Waals $C_3$…
Using the recently proposed quantum electrodynamical formalism, we calculate the Casimir-Polder free energies and forces between the ground state atoms of Rb, Na, Cs and He${}^{\ast}$ and the plates made of Au, Si, sapphire and fused silica…
This article aims to propose a novel analytical model for anisotropic multi-layer elliptical structures incorporating graphene layers. The multi-layer structure is formed of various magnetic materials. An external magnetic bias has been…
Gallium oxide (Ga2O3) is a wide-bandgap semiconductor with promising applications in high-power and high-frequency electronics. However, its complex polymorphic nature poses substantial challenges for fundamental studies, particularly in…
The class of 2D carbon allotropes has garnered significant attention due to its exceptional optoelectronic and mechanical properties, crucial for diverse device applications, such as energy storage. This study employs density functional…
Accurate atomistic simulations of gas-surface scattering require potential energy surfaces that remain reliable over broad configurational and energetic ranges while retaining the efficiency needed for extensive trajectory sampling. Here,…
We perform nanoindentation simulations for both the prototypical face-centered cubic metal copper and the body-centered cubic metal tungsten with a new adaptive-precision description of interaction potentials including different accuracy…
Appropriate candidates of the metallic sheet used for the electrodes of diamond semiconductor are investigated using computational approaches based on density functional theory (DFT). For twenty kinds of metallic elements $x$, we modeled a…
The k-projection method provides an approach to separate the contributions from different constituents in heterostructure systems and can act as an aid to connect the results of experiments and calculations. We show that the technique can…
We evaluate the electronic transmission and conductance in bilayer graphene through a finite number of potential barriers. Further, we evaluate the dispersion relation in a bilayer graphene superlattice with a periodic potential applied to…
In this work the Casimir{Polder interaction energy between a rubidium atom and a disordered graphene sheet is investigated beyond the Dirac cone approximation by means of accurate real-space calculations. As a model of defected graphene, we…
2D materials exhibiting in-plane anisotropy enable novel functionality in electronic, optoelectronic, and photonic devices, yet their availability is generally limited to naturally-occurring low-symmetry van der Waals compounds. Here, we…
Epitaxial graphene, grown on SiC(0001) surface, has been widely studied both experimentally and theoretically. It was found that first epitaxial graphene layer in such structures is a buffer layer i.e. there are no characteristic Dirac…
Machine-learned potentials (MLPs) have become a popular approach of modelling interatomic interactions in atomistic simulations, but to keep the computational cost under control, a relatively short cutoff must be imposed, which put serious…
Two-dimensional (2D) magnetic materials integrated with graphene offer a compelling platform for next-generation spintronic devices, yet nickel in its 2D form remains largely unexplored, due to fundamental synthesis limitations. Here, we…
In this work, we study the synergistic correlated states in two distinct types of interacting electronic systems coupled by interlayer Coulomb interactions. We propose that this scenario can be realized in a type of Coulomb-coupled…
At the heart of the flourishing field of machine learning potentials are graph neural networks, where deep learning is interwoven with physics-informed machine learning (PIML) architectures. Various PIML models, upon training with density…
Pairwise additive potentials for multielectronic atoms interacting with a LiF(001) surface are revisited by including an improved description of the electron density associated with the different lattice sites, as well as non-local electron…