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First-principles density functional calculations for graphene and defected graphene are used to examine when the quasi-2D electrons near the Fermi energy in graphene could be represented by massless fermions obeying a Dirac-Weyl (DW)…
Certain layered transition metal dichalcogenides (TMDCs), such as 1T-TaS2, show a rich collection of charge density wave (CDW) phases at different temperatures, and their atomic structures and electron conductions have been widely studied.…
Using the recursive Green's function method, we study the problem of electron transport in a disordered single-layer graphene sheet. The conductivity is of order $e^2/h$ and its dependence on the carrier density has a scaling form that is…
A DFT-based investigation of rhombohedral (ABC)-type graphene stacks in finite static electric fields is presented. Electronic band structures and field-induced charge densities are compared with related literature data as well as with own…
This paper focuses on the structural, electronic, and vibrational features of amorphous graphite [R. Thapa $\textit{et. al.}$, Phys. Rev. Lett. 128, 236402 (2022)]. The structure order in amorphous graphite is discussed and compared with…
The electronic and magnetic properties of many strongly-correlated systems are controlled by a limited number of states, located near the Fermi level and well isolated from the rest of the spectrum. This opens a formal way for combining the…
We present exemplary results of extensive studies of mechanical, electronic and transport properties of covalent functionalization of graphene monolayers (GML) with -NH2. We report new results of ab initio studies of covalent…
A wide range of disordered materials contain electronic states that are spatially well localized. In this work, we investigated the electrical response of such systems in non-equilibrium conditions to external electromagnetic field. We…
The interaction between a magnetic impurity, such as cerium (Ce) atom, and surrounding electrons has been one of the core problems in understanding many-body interaction in solid and its relation to magnetism. Kondo effect, the formation of…
The electronic and magnetic properties of varying width, oxygen-functionalized armchair graphene nanoribbons (AGNRs) are investigated using first-principles density functional theory (DFT). Our study shows that O-passivation results in a…
Interactions of magnetic elements with graphene may lead to various electronic states that have potential applications. We report an in-situ experiment in which the quantum transport properties of graphene are measured with increasing…
We present density functional theory (DFT) calculations and a full set of X-ray spectra (resonant inelastic X-ray scattering and X-ray photoelectron spectra) measurements of single crystal CaFe2As2. The experimental valence band spectra are…
We study the Fermi level structure of (2+1)-dimensional strongly interacting electron systems in external magnetic field using the AdS/CFT correspondence. The gravity dual of a finite density fermion system is a Dirac field in the…
We present the combination of Density Functional Theory (DFT) and Dynamical Mean Field Theory (DMFT) for computing the electron transmission through two-terminals nanoscale devices. The method is then applied to metallic junctions…
Cosine-shaped bands that occur in DFT-based electronic band structures for MgB2 are further analyzed with calculations along reciprocal directions parallel to the high symmetry G-A direction at regular intervals along G-M. Band degeneracies…
The origin of the quasi two-dimensional behavior of PdCoO2 and PtCoO2 is investigated by means of electronic structure calculations. They are performed using density functional theory in the generalized gradient approximation as well as the…
Two different types of boron-doped graphene/copper interfaces synthesized using two different flow rates of Ar through the bubbler containing the boron source were studied. X-ray photoelectron spectra (XPS) and optically stimulated electron…
The electron transport between two zigzag graphene nanoribbons (ZGNRs) connected by carbon atomic chains has been investigated by the nonequilibrium Green's function method combined with the density functional theory. The symmetry of the…
Intrinsic rhombohedral graphene hosts an unusual low-energy electronic wavefunction, predominantly localized at its outer crystal faces with negligible presence in the bulk. Increasing the number of graphene layers amplifies the density of…
We study the magnetic phases of two coupled two-dimensional electron gases in order to determine under what circumstances these phases may occur in real semiconductor quantum wells and what the experimental properties of the broken-symmetry…