Related papers: Point defect formation energies in graphene from d…

Hard-sphere fluids confined between parallel plates a distance $D$ apart are studied for a wide range of packing fractions, including also the onset of crystallization, applying Monte Carlo simulation techniques and density functional…

Recently, the successful synthesis of the pentagonal form of PdTe$_{2}$ monolayer (\emph{p}-PdTe$_{2}$) was reported [Liu~\emph{et al.}, Nature Materials \textbf{23}, 1339 (2024)]. In this work, we present an extensive first-principles…

Metallic films are important in catalysis, magneto-optic storage media, and interconnects in microelectronics, and it is crucial to predict and control their morphologies. The evolution of a growing crystal is determined by the behavior of…

Vacancies in graphene present sites of altered chemical reactivity and open possibilities to tune graphene properties by defect engineering. The understanding of chemical reactivity of such defects is essential for successful implementation…

We study by high-resolution transmission electron microscopy the structural response of bilayer graphene to electron irradiation with energies below the knock-on damage threshold of graphene. We observe that one type of divacancy, which we…

Density functional theory (DFT) is widely used in surface science, but gives poor accuracy for oxide surface processes, while high-level quantum chemistry methods are hard to apply without losing basis-set quality. We argue that quantum…

It is shown, by DFT calculations, that the uniform functionalization of upper layer of graphite by hydrogen or fluorine does not change essentially its bonding energy with the underlying layers, whereas the functionalization by phenyl…

Understanding the coupling of graphene with its local environment is critical to be able to integrate it in tomorrow's electronic devices. Here we show how the presence of a metallic substrate affects the properties of an atomically…

Nuclear density functional theory (DFT) is the only microscopic, global approach to the structure of atomic nuclei. It is used in numerous applications, from determining the limits of stability to gaining a deep understanding of the…

Density functional theory (DFT) and thermal DFT (thDFT) calculations were used to evaluate the energy band structure, bandgap, and the total energy of various graphene quantum dots (GQDs). The DFT calculations were performed using local…

Density functional theory (DFT) has become a standard tool for the study of point defects in materials. However, finding the most stable defective structures remains a very challenging task as it involves the solution of a multimodal…

By using the density functional theory (DFT) combined with the molecular dynamics (MD) simulations, structural and electronic properties of mono-vacancy (MV) defect in M\"obius strip formed from graphene are investigated. Two kinds of MV…

We study the low-pressure (0 to 10 GPa) phase diagram of crystalline benzene using quantum Monte Carlo (QMC) and density functional theory (DFT) methods. We consider the $Pbca$, $P4_32_12$, and $P2_1/c$ structures as the best candidates for…

By combining density-functional theory (DFT) and wave function theory (WFT) via the range separation (RS) of the interelectronic Coulomb operator, we obtain accurate fixed-node diffusion Monte Carlo (FN-DMC) energies with compact…

We present time-dependent density functional theory (TDDFT) calculations of fluorescence emission energies for 284 distinct graphene quantum dots (GQDs) of varying shapes (square, hexagonal, and amorphous) and sizes ($\sim$1-2 nm). These…

Well-known effect of mechanical stiffness degradation under the influence of point defects in macroscopic solids can be controversially reversed in the case of low-dimensional materials. Using atomistic simulation, we showed here that a…

One of the most promising techniques used for studying the electronic properties of materials is based on Density Functional Theory (DFT) approach and its extensions. DFT has been widely applied in traditional solid state physics problems…

We investigate theoretically the adhesion and electronic properties of graphene on a muscovite mica surface using the density functional theory (DFT) with van der Waals (vdW) interactions taken into account (the vdW-DF approach). We found…

Establishing the phase diagram of hydrogen is a major challenge for experimental and theoretical physics. Experiment alone cannot establish the atomic structure of solid hydrogen at high pressure, because hydrogen scatters X-rays only…

Density functional theory (DFT) provides a theoretical framework for efficient and fairly accurate calculations of the electronic structure of molecules and crystals. The main features of density functional theory are described and DFT…