Related papers: Re-examining the electronic structure of germanium…

The linear combination of bulk bands method recently introduced by Wang, Franceschetti and Zunger [Phys. Rev. Lett.78, 2819 (1997)] is applied to a calculation of energy bands and optical constants of (GaAs)$_n$/(AlAs)$_n$ and…

The electronic and geometric properties of bulk fcc delta-plutonium and the quantum size effects in the surface energies and the work functions of the (001) ultra thin films (UTF) up to 7 layers have been investigated with periodic density…

We present a first-principles-based (second-principles) scheme that permits large-scale materials simulations including both atomic and electronic degrees of freedom on the same footing. The method is based on a predictive…

We develop a formalism to accurately account for the renormalization of electronic structure due to quantum and thermal nuclear motions within the Born-Oppenheimer approximation. We focus on the fundamental energy gap obtained from…

A modification of an embedded-atom method (EAM)-type potential is proposed for a quantitative description of equilibrium and non-equilibrium properties of metal systems within the molecular-dynamics framework. The modification generalizes…

We have performed {\it ab initio} calculations for a series of energetic solids to explore their structural and electronic properties. To evaluate the ground state volume of these molecular solids, different dispersion correction methods…

We present an ab initio, self consistent density functional theory (DFT) description of ground state electronic and related properties of hexagonal boron nitride (hex-BN). We used a local density approximation (LDA) potential and the linear…

We consider the quantum theory of paraxial non-relativistic electron beams in non-uniform magnetic fields, such as the Glaser field. We find the wave function of an electron from such a beam and show that it is a joint eigenstate of two…

Consider one realization of a continuous-time Gaussian process $Z$ which belongs to the Mat\' ern family with known ``regularity'' index $\nu >0$. For estimating the autocorrelation-range and the variance of $Z$ from $n$ observations on a…

A meta generalized gradient level screened range-separated hybrid functional is developed for solid-state electronic structure theory. Assessment of the present range-separated hybrid functional for solid-state lattice constants and band…

A LMTO implementation of Aversa and Sipe's length-gauge formalism for calculating the full frequency dependent second-harmonic generation in the independent particle approximation is presented. It is applied to GaAs, GaP, 3C-SiC, c-BN and…

Taking into considerations the wide compositional stretch of Heusler alloys, the first principles density functional theory based calculations are excellently suitable for estimating the multifaceted properties of alkali metal based LiVSb…

In an effort to build a stronger microscopic foundation for radiation damage models in gallium arsenide (GaAs), the electronic properties of radiation-induced damage clusters are studied with atomistic simulations. Molecular dynamics…

We calculate the electronic structure of germanium-tin (Ge$_{1-x}$Sn$_{x}$) binary alloys for $0 \leq x \leq 1$ using density functional theory (DFT). Relaxed alloys with semiconducting or semimetallic behaviour as a function of Sn…

We present a theoretical study of the structure-property correlation in gallium ferrite, based on the first principles calculations followed by a subsequent comparison with the experiments. Local spin density approximation (LSDA+U) of the…

Based on the work of Gritsenko et al. (GLLB) [Phys. Rev. A 51, 1944 (1995)], the method of Kuisma et al. [Phys. Rev. B 82, 115106 (2010)] to calculate the band gap in solids was shown to be much more accurate than the common local density…

In electronic structure calculations, various material properties can be obtained by means of computing the total energy of a system as well as derivatives of the total energy w.r.t. atomic positions. The derivatives, also known as…

We present a comprehensive ab initio study of the influence of band structure corrections, particularly the electron effective mass, on the phonon-limited electron drift and Hall mobilities of GaAs. Our approach is based on the DFT+$U$…

The most important hint of physics beyond the Standard Model (SM) from the 1995 precision electroweak data is that the most precisely measured quantities, the total, leptonic and hadronic decay widths of the $Z$ and the effective weak…

The odd-$Z$ $^{251}$Md nucleus was studied using combined $\gamma$-ray and conversion-electron in-beam spectroscopy. Besides the previously observed rotational band based on the $[521]1/2^-$ configuration, another rotational structure has…