Related papers: Electronic and Structural Properties of C$_{36}$ M…
The charge flow from a single C60 molecule to another one has been probed. The conformation and electronic states of both molecules on the contacting electrodes have been characterized using a cryogenic scanning tunneling microscope. While…
We studied the structural and the electronic properties of ionized and neutral small Au clusters via plane wave pseudopotential calculations. All except the anionic heptamer favor one-dimensional zigzag structures or two-dimensional…
The energy and photoluminescence (PL) spectra of a two-dimensional electron gas (2DEG) interacting with a valence-band hole are studied in the high-magnetic-field limit as a function of the filling factor nu and the separation $d$ between…
We consider the Coulomb drag between two layers of two-dimensional electronic gases subject to a strong magnetic field. We first focus on the case in which the electronic density is such that the Landau level filling fraction $\nu$ in each…
The electronic properties of single-layer antimony are studied by a combination of first-principles and tight-binding methods. The band structure obtained from relativistic density functional theory is used to derive an analytic…
The electronic correlations on a C$_{20}$ molecule, as described by an extended Hubbard Hamiltonian with a nearest neighbor Coulomb interaction of strength $V$, are studied using quantum Monte Carlo and exact diagonalization methods. For…
The recursion and path-integral methods are applied to analytically study the electronic structure of a neutral $C_{60}$ molecule. We employ a tight-binding Hamiltonian which considers both the $s$ and $p$ valence electrons of carbon. From…
Halide perovskites consist a class of materials under intense investigation due to their potential technological applications like solar cells, optoelectronic devices and catalysis. Recently we have studied using electronic band structure…
We have investigated the ground state structures of neutral and charged XH$_{4}$(X=C, Si, Ge, Sn and Pb) molecules using the first-principles electronic structure methods. The structure of positively charged molecules for X = Si, Ge, Sn and…
Former results for a Tight-Binding (TB) model of CuO planes in La2CuO4 are reinterpreted here to underline their wider implications. It is noted that physical systems being appropriately described by the TB model can exhibit the main…
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 $U=0$,…
The present study explores electronic and structural properties, ionization potential (IP), electron affinity (EA), polarizability ({\alpha}), chemical potential (\mu), hardness ({\eta}), softness (S), band gap ({\Delta}E(HOMO-LUMO)) and…
Calculations of the conductance of a carbon nanotube (CNT)-molecule-CNT structure are in agreement with experimental measurements [1]. The features in the transmission correspond directly to the features of the isolated molecular orbitals.…
We report temperature-dependent photoelectron spectra for a monolayer of C_60 adsorbed on HOPG, as well as C 1s x-ray absorption. This extends a previous report which showed the close similarity between the spectrum of the HOMO for the…
In electronic devices where a two-dimensional electron gas (2DEG) comprises one or both sides of a plane capacitor, the resulting capacitance $C$ can be larger than the "geometric capacitance" $C_g$ determined by the physical separation $d$…
A theory of optical excitations by using a tight binding model with long-range Coulomb interactions is developed. The model is applied to a C60 molecule and a cluster, and is treated by the Hartree-Fock approximation followed by a…
We consider 2d gas of spinless fermions with the Coulomb interaction on a lattice at T=0 and at different values of the hopping amplitude J. At small J electrons form a periodic structure. At filling factor \nu=1/6 this structure melts at J…
Excitons in thin layers of semiconducting transition metal dichalcogenides are highly subject to the strongly modified Coulomb electron-hole interaction in these materials. Therefore, they do not follow the model system of a two-dimensional…
The binding energy of A3C60, a conductor, is described well by an ionic solid type calculation. This succeeds because there is little overlap between molecular wave functions on neighbouring sites, so that electrons are practically…
The spectroscopic properties of the odd-odd isotopes $^{124-132}$Cs have been studied within the interacting boson-fermion-fermion model based on the Gogny-D1M energy density functional framework. Major ingredients to build the interacting…