Related papers: Re-examining the electronic structure of germanium…
First-principles calculations using the plane-wave pseudopotential method within the generalized gradient approximation method were performed to study the pressure dependence of the structural, elastic, electronic and optical properties for…
Most III-V semiconductors, which acquire the zinc-blende phase as bulk materials, adopt the metastable wurtzite phase when grown in the form of nanowires. These are new semiconductors with new optical properties, in particular, a different…
Semi-empirical interatomic potentials have been developed for Al, alpha-Ti, and gamma-TiAl within the embedded atomic method (EAM) by fitting to a large database of experimental as well as ab-initio data. The ab-initio calculations were…
The structural, electronic and optical properties of nearly ferromagnetic compound HfZn2 have been studied using ab-initio technique. We have carried out the plane-wave pseudopotential approach within the framework of the first-principles…
First-principles electronic structure calculations have been very useful in understanding some of the properties of the new iron-based superconductors. Further explorations of the role of the individual atomic orbitals in explaining various…
The electronic structure of $\sigma$-phase Fe$_{100-x}$V$_x$ compounds with 33.3 $\le x \le 60.0$ was calculated from the charge self-consistent Korringa-Kohn-Rostoker method. For the first time, charge densities $\rho_A(0)$ and electric…
We develop numerical methods to calculate electron dynamics in crystalline solids in real-time time-dependent density functional theory employing exchange-correlation potentials which reproduce band gap energies of dielectrics; a meta…
Based on a successful description of II-VI ternary alloys, which introduces an empirical bowing parameter to the widely used virtual crystal approximation, we set up a tight-binding Hamiltonian to describe the Zn_{1-y}Cd_ySe_{1-x}Te_x and…
Scanning tunneling microscopy is a powerful tool to build artificial atomic structures even not exist in nature but possess exotic properties. We here constructed Lieb lattices with different lattice constants by real atoms, i.e., Fe atoms…
We present an ab initio approach to electronic transport in nanoscale systems which includes electronic correlations through the GW approximation. With respect to Landauer approaches based on density-functional theory (DFT), we introduce a…
We evaluate the performances of ab initio GW calculations for the ionization energies and HOMO-LUMO gaps of thirteen gas phase molecules of interest for organic electronic and photovoltaic applications, including the C60 fullerene,…
The purpose of this work was to calculate the electronic band structure of Cd$_{1-x}$Fe$_x$Se. Ab-initio, calculations are performed in the Atomistix Toolkit program within the Density Functional Theory and Local Spin Density Approximation…
In the previous paper, we introduced a new method of gravitational waves (GW) detection. In our proposal, we replaced usual Weber's metallic bar with a cold electronic plasma. We obtained a nonhomogenous differential equation for tangential…
We report calculations of the electronic structure of CaB$_6$ using the weighted density approximation (WDA) to density functional theory. We find a semiconducting band structure with a sizable gap, in contrast to local density…
We present an ab initio GW calculation to study dynamical effects on an organic compound (TMTSF)2PF6. Calculated polarized reflectivities reproduce experimental plasma edges at around 0.2 eV for E||b' and 1.0 eV for E||a. The low-energy…
We calculate the decay rate for $\eta_b \to \gamma \gamma$ in lattice QCD for the first time, providing a precise prediction for the Belle II experiment. Our calculation includes $u$, $d$, $s$ and $c$ quarks in the sea, using gluon field…
We present a first-principles numerical implementation of Landauer formalism for electrical transport in nanostructures characterized down to the atomic level. The novelty and interest of our method lies essentially on two facts. First of…
A simple, novel, non-empirical, constraint-based orbital-free generalized gradient approximation (GGA) non-interacting kinetic energy density functional is presented along with illustrative applications. The innovation is adaptation of…
A prototypical model of a one-dimensional metallic monatomic solid containing noninteracting electrons is studied, where the argument of the cosine potential energy periodic with the lattice contains the first reciprocal lattice vector G1 =…
The combination of the Reduced Basis and the Empirical Interpolation Method (EIM) approaches have produced outstanding results in many disciplines. In particular, in gravitational wave (GW) science these results range from building…