Related papers: Three-dimensional deformations in single-layer $\a…
We use density functional theory to study the structure and the band structure of the monolayer FeSe deposited on the SrTiO$_3$ substrate with the additional layer of Se between them. Top of the SrTiO$_3$ is formed by the double TiO layer…
Strong electron-electron interaction in ultraflat edge states can be responsible for correlated phases of matter, such as magnetism, charge density wave or superconductivity. Here we consider the diamond(111) surface that, after Pandey…
Ab initio investigations of structural, electronic, and dynamical properties of the high-temperature $\beta$ phase of copper pyrophosphate were performed using density functional theory. The electronic band structure shows the Mott…
Diamondoids are a unique form of carbon nanostructure best described as hydrogen-terminated diamond molecules. Their diamond-cage structures and tetrahedral sp3 hybrid bonding create new possibilities for tuning electronic band gaps,…
Starting with twisted bilayer graphene, graphene-based moir\'e materials have recently been established as a new platform for studying strong electron correlations. In this paper, we study twisted graphene monolayers on trilayer graphene…
We use an atomistic approach to study the electronic properties of monolayer and bilayer black phosphorus in the vicinity of a charged defect. In particular, we combine screened defect potentials obtained from first-principles linear…
The band structure of alfa-(Per)2M(mnt)2, leads to a description of these materials as nearly perfectly one dimensional conductors. The conduction is mainly along the stacking direction of the partially oxidized perylene molecules,…
The layered transition metal dichalcogenide vanadium disulfide (VS$_2$), which nominally has one electron in the $3d$ shell, is potent for strong correlation physics and is possibly another realization of an effective one-band model beyond…
The electronic properties of a material depend on the spatial freedom of the electron wavefunction. A well-known example is graphite, which is a conventional gapless semiconductor, while a single layer of it, graphene, exhibits extremely…
We review a variety of theoretical and experimental results concerning electronic band structure of superconducting materials based on FeSe monolayers. Three type of systems are analyzed: intercalated FeSe systems A_xFe_2Se_{2-x}S_x and…
Twisted bilayer graphene with a twist angle of around 1.1{\deg} features a pair of isolated flat electronic bands and forms a strongly correlated electronic platform. Here, we use scanning tunneling microscopy to probe local properties of…
Phase-formation of surface alloying by spinodal decomposition has been studied for the first time at an electrified interface. For this aim Zn was electrodeposited on Au(111) from the ionic liquid AlCl3-MBIC (58:42) containing 1 mM Zn(II)…
Mixing of atoms at the interface was studied for Mn/Fe magnetic hetero-epitaxial layers on Cu(001) by scanning tunneling microscopy/spectroscopy. The formation of a surface alloy was observed when the Mn layer was thinner than 3 atomic…
Patterning graphene with a spatially-periodic potential provides a powerful means to modify its electronic properties. Dramatic effects have been demonstrated in twisted bilayers where coupling to the resulting moir\'e-superlattice yields…
We study electronic properties of AA-stacked graphene bilayers. In the single-particle approximation such a system has one electron band and one hole band crossing the Fermi level. If the bilayer is undoped, the Fermi surfaces of these…
A new structural model of Au induced Si(553) surface is proposed. The model accounts for recently experimentally found value of the Au coverage, i.e. 0.48 monolayer, which suggests formation of two gold chains on each Si(553) terrace. The…
Using mechanical exfoliation combined with a controlled double step transfer procedure we demonstrate that single layers of antimony can be readily produced. These flakes are not significantly contaminated upon exposure to ambient…
We simulate the electronic and transport properties of metal/two-dimensional material/metal vertical heterostructures, with a focus on graphene, hexagonal boron nitride and two phases of molybdenum diselenide. Using density functional…
Using density-functional theory, we calculate the electronic bandstructure of single-layer graphene on top of hexagonal In_2Te_2 monolayers. The geometric configuration with In and Te atoms at centers of carbon hexagons leads to a Kekule'…
Recent experiments have found that monolayer 1H-TaS2 grown on Au(111) lacks the charge density wave (CDW) instability exhibited by bulk 2H-TaS2. Additionally, angle-resolved photoemission spectroscopy measurements suggest that the monolayer…