Related papers: Observation of Electrically Tunable van der Waals …
The phenomenon of electron tunneling has long been central to quantum transport and continues to provide a powerful framework for understanding and controlling electronic processes in solids. When combined with optical excitation, tunneling…
The van der Waals interactions between two parallel graphitic nanowiggles (GNWs) are calculated using the coupled dipole method (CDM). The CDM is an efficient and accurate approach to determine such interactions explicitly by taking into…
Magnetic van der Waals (vdW) materials are promising for memory and logic applications because of their highly tunable magnetic properties and compatibility with vdW heterostructure devices. However, in conventional plan-view measurements,…
We performed a systematic density functional study of the adsorption of copper, silver, and gold adatoms on graphene, especially accounting for van der Waals interactions by the vdW-DF and the PBE+D2 methods. In particular, we analyze the…
A new implementation is proposed for including van der Waals interactions in Density Functional Theory using the Maximally-Localized Wannier functions. With respect to the previous DFT/vdW-WF method, the present DFT/vdW-WF2 approach, which…
We performed first-principles calculations aimed to investigate the role of an heteroatom like N in the chemical and the long-range van der Waals (vdW) interactions for a flat adsorption of several pi-conjugated molecules on the Cu(110)…
The spatial arrangement of adsorbates deposited onto a clean surface in vacuum typically cannot be reversibly tuned. Here we use scanning tunneling microscopy to demonstrate that molecules deposited onto graphene field-effect transistors…
Van der Waals interactions, as a result of the exchange of photons between particles, can be altered by modifying the environment through which these photons propagate. As a consequence, phenomena such as the Rydberg blockade mechanism…
It is commonly believed that weak light-matter interactions in low-mobility graphene dramatically limits tunability of graphene-based optoelectronic devices, such as tunable absorbers or switches. In this paper, we develop and use a simple…
We propose a practical approach to spin-polarized systems within the van der Waals density functional (vdW-DF). The method was applied to a gas phase oxygen molecule and a parallel (H-type) pair of oxygen molecules. It was found that vdW-DF…
Although density functional theory (DFT) in principle includes even long-range interactions, standard implementations employ local or semi-local approximations of the interaction energy and fail at describing the van der Waals interactions.…
Quantum confinement has made it possible to detect and manipulate single-electron charge and spin states. The recent focus on two-dimensional (2D) materials has attracted significant interests on possible applications to quantum devices,…
van der Waals (vdW) magnets, an emerging family of two-dimensional (2D) materials, have received tremendous attention due to their rich fundamental physics and significant potential for cutting-edge technological applications. In contrast…
There is enormous recent interest in weak, van der Waals-type (vdW) interactions due to their fundamental relevance for two-dimensional materials and the so-called vdW heterostructures. Tackling this problem using computer simulation is…
Understanding the interaction of organic molecules with TiO2 surfaces is important for a wide range of technological applications. While density functional theory (DFT) calculations can provide valuable insight about these interactions,…
Van de Waals heterostructures (VDWH) is an emerging strategy to engineer the electronic properties of two-dimensional (2D) material systems. Motivated by the recent discovery of MoSi$_2$N$_4$ - a synthetic septuple-layered 2D semiconductor…
The non-local van der Waals density functional (vdW-DF) approach is applied to calculate the binding of graphene to Ir(111). The precise agreement of the calculated mean height h = 3.41 {\AA} of the C atoms with their mean height h = (3.38…
The van de Waals interaction between two graphene sheets is studied at finite temperatures. Graphene's thermal length $(\xi_T = \hbar v / k_B T)$ controls the force versus distance $(z)$ as a crossover from the zero temperature results for…
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…
Understanding how water interacts with graphene at the molecular level is essential for advancing nanomaterial applications in filtration, catalysis, and environmental technologies. This study establishes a quantitative baseline for…