相关论文: Electronic and Structural Properties of C$_{36}$ M…

We present results of a study of small stoichiometric $Cd_{n}Te_{n}$ ($1{\leq}n{\leq}6$) clusters and few medium sized non-stoichiometric $Cd_{m}Te_{n}$ [($m,n= 13, 16, 19$); ($m{\neq}n$)] clusters using the Density Functional formalism and…

We have investigated the electronic properties of a C_60 molecule in between carbon nanotube leads. This problem has been tackled within a quantum chemical treatment utilizing a density functional theory-based LCAO approach combined with…

The properties of graphene-like BC$_6$N semiconductor are studied using density functional theory taking into account the attractive interaction between B and N atoms. In the presence of a strong attractive interaction between B and N…

A systematic first-principles study within density functional theory on the geometrical structures and electronic properties of unconventional fullerene C64 and its derivatives C64X4 (X = H; F;Cl;Br) has been performed. By searching through…

In this paper we use ab initio density functional theory (DFT) to calculate the electronic properties of C_50Cl_10. In comparison with the unstable C_50 which has a small t_lu(LUMO) - h_u(HOMO) energy gap and a high total free energy…

Photoionization from atom-C60 hybrid levels in halogen endufullerene molecules, Cl@C60, Br@C60 and I@C60, are calculated using a linear response density functional method. Both the ordinary electron-configuration where the open shell…

Although C$_{60}$ is a molecular crystal with a bandgap E$_g$ of ~2.5 eV, we show that E$_g$ is strongly affected by injected charge. In sharp contrast to the Coulomb blockade typical of quantum dots, E$_g$ is {\it reduced} by the Coulomb…

The HOMO-LUMO gaps of the bilayer fullerene onions were investigated. For this purpose, the HOMO and LUMO energies were calculated for the isolated fullerenes using the parametrization of the tight binding method with the Harrison-Goodwin…

The properties of hydrogen at warm dense matter (WDM) conditions are of high importance for the understanding of astrophysical objects and technological applications such as inertial confinement fusion. In this work, we present extensive…

We investigate the electronic structure of Sr$_2$FeMoO$_6$ combining photoemission spectroscopy with a wide range of photon energies and electronic structure calculations based on first-principle as well as model Hamiltonian approaches to…

The electronic structure of the heavy fermion compound CeB6 is probed by resonant inelastic soft X-ray scattering using photon energies across the Ce 3d and 4d absorption edges. The hybridization between the localized 4f orbitals and the…

We consider an electronic bound state of the usual, non-relativistic, molecular Hamiltonian with Coulomb interactions, fixed nuclei, and N electrons (N>1). Near appropriate electronic collisions, we prove that the (N-1)-particle electronic…

Using density functional methods we calculated structural and electronic properties of bulk chloroform and bromoform intercalated C60, C60 2CHX3 (X=Cl,Br). Both compounds are narrow band insulator materials with a gap between valence and…

The 3D ternary Li$_2$GeO$_3$ compound, which could serve as the electrolyte material in Li+-based batteries, exhibits an unusual lattice symmetry (orthorhombic crystal), band structure, charge density distribution and density of states. The…

Electronic structure of strongly correlated transition metal oxides (TMOs) is a complex phenomenon due to competing interaction among the charge, spin, orbital and lattice degrees of freedom. Often individual compounds are examined to…

A range-separation of the Coulomb hole into two components, one of them being predominant at long interelectronic separations (hcI ) and the other at short distances (hcII ), is exhaustively analyzed throughout various examples that put…

We theoretically study Coulomb drag between two helical edges with broken spin-rotational symmetry, such as would occur in two capacitively coupled quantum spin Hall insulators. For the helical edges, Coulomb drag is particularly…

The layered graphene systems exhibit the rich and unique excitation spectra arising from the electron-electron Coulomb interactions. The generalized tight-binding model is developed to cover the planar/buckled/cylindrical structures,…

Variations in the band structures of C60-polymers are studied, when conjugation conditions and the electron number are changed. We use a semiempirical model with the Su-Schrieffer-Heeger type electron-phonon interactions. In the neutral…

Although metallic elements favor three-dimensional (3D) geometries due to their isotropic, metallic bonding, experiments have reported metals also with two-dimensional (2D) allotropes, the so-called metallenes. And while bulk metals'…