Related papers: Graphene layer on Rh(111): combined DFT, STM, and …

Effective field theory (EFT) methods are applied to density functional theory (DFT) as part of a program to systematically go beyond mean-field approaches to medium and heavy nuclei. A system of fermions with short-range, natural…

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…

With the help of our recently developed massively parallel DGDFT (Discontinuous Galerkin Density Functional Theory) methodology, we perform large-scale Kohn-Sham density functional theory calculations on phosphorene nanoribbons with…

Understanding strongly correlated systems is essential for advancing quantum chemistry and materials science, yet conventional methods like Density Functional Theory (DFT) often fail to capture their complex electronic behavior. To address…

Density functional theory (DFT) is a powerful theoretical tool widely used in such diverse fields as computational condensed matter physics, atomic physics, and quantum chemistry. DFT establishes that a system of $N$ interacting electrons…

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…

Graphene monolayer grown by Si evaporation from the 0001 surface of SiC displays a moir\'e pattern of corrugation whose structure is ambiguous: different measurements and theoretical studies show either protruding bumps surrounded by…

This paper introduces a new structural phase field crystal (PFC) type model that expands the PFC methodology to a wider class of structurally complex crystal structures than previously possible. Specifically, our new approach allows for…

All materials are made from atoms arranged either in repeating (crystalline) or in random (amorphous) structures. Diffraction measurements probe average distances between atoms and/or planes of atoms. A transmission electron microscope in…

In this work we performed density functional theory calculations for a twisted bilayer graphene (BLG). Several conmensurable rotation angles were analyzed and for each one a constant height mode STM image was obtained. These STM images,…

Wrinkles in monolayer graphene (GN) affect the GN electronic and transport properties. Defined network of wrinkles can be reached by placing the GN on the substrate decorated with the nanoparticles (NPs). In order to explain mechanism…

We developed the models and algorithms to describe two main artefacts of AFM: (i) broadening effect and (ii) decreased heights of profiles for individual objects adsorbed on a hard substrate. It was shown how to measure elastic properties…

We present a computational scheme for extracting the energy level alignment of a metal/molecule interface, based on constrained density functional theory and local exchange and correlation functionals. The method, applied here to benzene on…

We calculate the electronic structure and magnetic properties of hydrogenated graphite surfaces using van der Waals density functional theory (DFT) and model Hamiltonians. We find, as previously reported, that the interaction between…

We have developed a method for depositing graphene monolayers and bilayers with minimum lateral dimensions of 2-10 nm by the mechanical exfoliation of graphite onto the Si(100)-2x1:H surface. Room temperature, ultra-high vacuum (UHV)…

Aberration-corrected scanning electron microscopy (AC-STEM) can provide valuable information on the atomic structure of nanoclusters, an essential input for gaining an understanding of their physical and chemical properties. A systematic…

An atomic-scale study utilizing scanning tunneling microscopy (STM) in ultrahigh vacuum (UHV) is performed on large single crystalline graphene grains synthesized on Cu foil by a chemical vapor deposition (CVD) method. After thermal…

We present Raman spectroscopy measurements on single- and few-layer graphene flakes. Using a scanning confocal approach we collect spectral data with spatial resolution, which allows us to directly compare Raman images with scanning force…

We describe scanning tunneling spectroscopy (STS) measurements performed on individual cobalt (Co) atoms deposited onto backgated graphene devices. We find that Co adatoms on graphene can be ionized by either the application of a global…

To understand sparse systems we must account for both strong local atom bonds and weak nonlocal van der Waals forces between atoms separated by empty space. A fully nonlocal functional form [H. Rydberg, B.I. Lundqvist, D.C. Langreth, and M.…