Related papers: Computational Strategy for Graphene: Insight from …
Exploratory variational pseudopotential density functional calculations are performed for the electronic properties of many-electron systems in the 3D cartesian coordinate grid (CCG). The atom-centered localized gaussian basis set,…
We present ab initio theory for electron reflection spectroscopy of few-layer graphene for arbitrary angles of incidence. The inelastic effects are included in a consistent way using the optical potential retrieved from ab initio…
Graphene is an atomically thin two-dimensional material demonstrating strong optical nonlinearities including harmonics generation, four wave mixing, Kerr and other nonlinear effects. In this paper we theoretically analyze the optical…
Motivated by recent observations of symmtry broken phases in lightly-doped multilayer graphene, we investigate magnetic phase transitions in a generalized electron gas model with four-component electron spin. This model simplifies the…
The spherical Hartree-Fock approximation is applied to the $abinitio$ no-core shell model, with a realistic effective nucleon-nucleon interaction in order to investigate the range of its utility. Hartree-Fock results for binding energies,…
We demonstrate the importance of electron correlation effects in the hyperfine structure constants of many low-lying states in $^{210}$Fr and $^{212}$Fr. This is achieved by calculating the magnetic dipole and electric quadrupole hyperfine…
The present work reports results from systematic multiconfiguration Dirac-Hartree-Fock calculations of isotope shifts for several well-known transitions in neutral magnesium. Relativistic normal and specific mass shift factors as well as…
X-ray photoelectron spectroscopy (XPS) combined with first principles modeling is a powerful tool for determining the chemical composition and electronic structure of novel materials. Of these, graphene is an especially important model…
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…
The generalized tight-binding model, with the exact diagonalization method, is developed to investigate optical properties of graphene in five kinds of external fields. The quite large Hamiltonian matrix is transferred into the band-like…
Electron-hole asymmetry is a fundamental property in solids that can determine the nature of quantum phase transitions and the regime of operation for devices. The observation of electron-hole asymmetry in graphene and recently in the phase…
Electron group velocity for graphene under uniform strain is obtained analitically by using the Tight-Binding approx- imation. Such closed analytical expressions are useful in order to calculate electronic, thermal and optical properties of…
Atomic nuclei can be spontaneously deformed into non-spherical shapes as many-nucleon systems. We discuss to what extent a similar deformation takes place in many-electron systems. To this end, we employ several many-body methods, such as…
The multiconfiguration time-dependent Hartree-Fock (MCTDHF) method is formulated for treating the coupled electronic and nuclear dynamics of diatomic molecules without the Born- Oppenheimer approximation. The method treats the full…
Man-made artificial graphene has attracted significant attention in the past few years due to the possibilities to construct designer Dirac fermions with unexpected topological properties and applications in nanoelectronics. Here we use a…
We investigate the low energy continuum limit theory for electrons in a graphene sheet under strain. We use the quantum field theory in curved spaces to analyze the effect of the system deformations into an effective gauge field. We study…
Molecular-crystalline duality of graphene ensures a tight alliance of its physical and chemical natures, each of which is unique in its own way. The paper examines the physical-chemical harmony and/or confrontation in terms of the molecular…
The link between changes in the material crystal structure and its mechanical, electronic, magnetic, and optical functionalities - known as the structure-property relationship - is the cornerstone of the contemporary materials science…
Using a density functional theory based electronic structure method and semi-local density approximation, we study the interplay of geometric confinement, magnetism and external electric fields on the electronic structure and the resulting…
The tight-binding model of electrons in graphene is reviewed. We derive low-energy Hamiltonians supporting massless Dirac-like chiral fermions and massive chiral fermions in monolayer and bilayer graphene, respectively, and we describe how…