Related papers: Effective masses and complex dielectric function o…
The electronic properties of quasi-one-dimensional anatase TiO2 nanostructures, in the form of thin nanowires having (101) and (001) facets, have been systematically investigated using the standard, hybrid density functional and…
Ab-initio, self-consistent electronic energy bands of rutile TiO2 are reported within the local density functional approximation (LDA). Our first principle, non-relativistic and ground state calculations employed a local density functional…
We derive and implement symmetry-projected Hartree-Fock-Bogoliubov (HFB) equations and apply them to the molecular electronic structure problem. All symmetries (particle number, spin, spatial, and complex conjugation) are deliberately…
In this paper, density functional theory calculations are used to explore the electronic and atomic reconstruction at interfaces between III-III/I-V oxides. In particular, at these interfaces, two dimensional electron gases (2DEGs) with…
A multi-band effective-mass Hamiltonian is derived for lattice-matched semiconductor nanostructures in a slowly varying external magnetic field. The theory is derived from the first-principles magnetic-field coupling Hamiltonian of Pickard…
The inverse Kohn-Sham density-functional theory (inv-KS) for the electron density of the Hartree-Fock (HF) wave function was revisited within the context of the optimized effective potential (HF- OEP). First, it is proved that the exchange…
We propose a setup enabling electron energy loss spectroscopy to determine the density of the electrons accumulated by an electro-positive dielectric in contact with a plasma. It is based on a two-layer structure inserted into a recess of…
We use coupled-cluster quantum chemical methods to calculate the energetics of molecular clusters cut out of periodic molecular hydrogen structures that model observed phases of solid hydrogen. The hydrogen structures are obtained from…
Structural and optoelectronic properties of BaThO3 cubic perovskite are calculated using all electrons full potential linearized augmented plane wave (FP-LAPW) method. Wide and direct band gap, 5.7 eV, of the compound predicts that it can…
The electron-positive fermion gas in three dimensions and $T=0$ is modeled as two independent fermion gases interacting via the coulomb interaction. The main advantage of the simple model is that all existing results from the electron gas…
The complex band structure of an isolated polyethylene chain is calculated within Density Functional Theory (DFT). A plane wave basis and ultrasoft pseudopotentials are used. The results are compared with those obtained via a local basis…
Heterostructures made of transition metal oxides are new tailor-made materials which are attracting much attention. We have constructed a 6-band k.p Hamiltonian and used it within the envelope function method to calculate the subband…
Calculations of the two-loop electron self-energy for the $n = 1$ and $n = 2$ states of hydrogen-like ions are reported, performed to all orders in the nuclear binding strength parameter $Z\alpha$ (where $Z$ is the nuclear charge number and…
We study the structural and electronic properties of phase III of solid hydrogen using accurate many-electron theories and compare to state-of-the-art experimental findings. The atomic structures of phase III modelled by C2/c-24 crystals…
We measure the effective mass (m*) of interacting two-dimensional electrons confined to a 4.5 nm-wide AlAs quantum well. The electrons in this well occupy a single out-of-plane conduction band valley with an isotropic in-plane Fermi…
By strictly adhering to the microscopic theory of composite fermions (CFs) for the Landau-level filling fractions \nu_e = p/(2 p + 1), we reproduce, with remarkable accuracy, the surface-acoustic-wave (SAW)-based experimental results by…
In a recent Letter we introduced Hellmann-Feynman operator sampling in diffusion Monte Carlo calculations. Here we derive, by evaluating the second derivative of the total energy, an efficient method for the calculation of the static…
The electronic band structure of CeAgSb$_{2}$ has been calculated using the self-consistent full potential nonorthogonal local orbital minimum basis scheme based on the density functional theory. We investigated the electronic structure…
We performed effective mass measurements employing microwave-induced resistance oscillation in a tunable-density GaAs/AlGaAs quantum well. Our main result is a clear observation of an effective mass increase with decreasing density, in…
Tunneling of electrons through the barriers in heterostructures devices is investigated by using the unified Transfer Matrix Method. The effect of barrier width on electron transmission coefficients has also been examined for different…