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Graphene has an unusual low-energy band structure with four chiral bands and half-quantized and quantized Hall effects that have recently attracted theoretical and experimental attention. We study the Fermi energy and disorder dependence of…
The electronic properties of two spinels Fe$_3$O$_4$ and Fe$_2$SiO$_4$ are studied by the density functional theory. The local Coulomb repulsion $U$ and the Hund's exchange $J$ between the $3d$ electrons on iron are included. For $U=0$,…
Silicon represents a common intrinsic impurity in graphene, commonly bonding to either three or four carbon neighbors respectively in a single or double carbon vacancy. We investigate the effect of the latter defect (Si-C$_4$) on the…
We probe the local inhomogeneities of the electronic properties of graphene at the nanoscale using scanning probe microscopy techniques. First, we focus on the study of the electronic inhomogeneities caused by the graphene-substrate…
Ab initio density functional theory has been used to analyze flexural modes, elastic constants, and atomic corrugations on single and bi-layer graphene. Frequencies of flexural modes are sensitive to compressive stress; its variation under…
We study graphene which has both spin-orbit coupling (SOC), taken to be of the Kane-Mele form, and a Zeeman field induced due to proximity to a ferromagnetic material. We show that a zigzag interface of graphene having SOC with its pristine…
We have performed photoemission studies of the electronic structure in LiC$_6$ and KC$_8$, a non-superconducting and a superconducting graphite intercalation compound, respectively. We have found that the charge transfer from the…
Resonant scattering at the atomic absorbates in graphene was investigated recently in relation with the transport and gap opening problems. Attaching an impurity atom to graphene is believed to lead to the creation of unusual zero energy…
We propose a unified description of transport in graphene with adsorbates that fully takes into account localization effects and loss of electronic coherence due to inelastic processes. We focus in particular on the role of the scattering…
A theoretical study on the influence of organic functional groups on the electronic properties of graphene related carbon materials was carried out. Here we report, using density functional theory and tight-binding approach, that the best…
We have carried out the systematic study of quantum capacitance (C$_Q$) in functionalized graphene. The functionlization of graphene has been done by doping with different aliphatic and aromatic molecules and their radicals. Using density…
One intriguing finding in graphene is the vacancy-induced magnetism that highlights the interesting interaction between local magnetic moments and conduction electrons. Within density functional theory, the current understanding of the…
In this paper we systemically study the optical conductivity and density of states of disorded graphene beyond the Dirac cone approximation. The optical conductivity of graphene is computed by using the Kubo formula, within the framework of…
Graphene is an attractive material for microelectronics applications, given such favourable electrical characteristics as high mobility, high operating frequency, and good stability. If graphene is to be implemented in electronic devices on…
We use density functional theory (DFT) with a recently developed van der Waals density functional (vdW-DF) to study the adsorption of graphene on Al, Cu, Ag, Au, Pt, Pd, Co and Ni(111) surfaces. In constrast to the local density…
Experimental realization of two-dimensional boron sheets was reported very recently by Feng et. al. using molecular beam epitaxy on silver (111) surface. These boron sheets possess promising electronic and transport properties. We performed…
The nature of the coupling leading to superconductivity in layered materials such as high-Tc superconductors and graphite intercalation compounds (GICs) is still unresolved. In both systems, interactions of electrons with either phonons or…
The electronic, structural, optical, and thermoelectric properties of the Cs2O cubic structure have been investigated using density functional theory (DFT). The calculations utilize a full relativistic version of the full-potential…
Atomically thin two-dimensional layer of honeycomb crystalline carbon known as graphene is a promising system for electronics. It has a point-like Fermi surface, which is very sensitive to external potentials. In particular, Zeeman magnetic…
The thesis examines the topics of disorder and electron-electron interactions in three distinct quantum systems. Firstly, the Anderson transition is studied for the BCC and FCC lattices. We obtain high precision results for the critical…