Related papers: Re-examining the electronic structure of germanium…
We used density-functional theory based first principles simulations to study the effects of uniaxial strain and quantum confinement on the electronic properties of germanium nanowires along the [110] direction, such as the energy gap and…
By combining ab-initio electron theory and statistical mechanics, the physical properties of the ternary intermetallic system Ni-Fe-Al in the ground state and at finite temperatures were investigated. The Ni-Fe-Al system is not only of high…
Based on particle swarm optimization (PSO) algorithm and density functional theory (DFT) calculations, we identify a stable triclinic crystal structure of Ta2O5 (named as {\gamma}1-Ta2O5) at atmospheric pressure whose unit cell contains one…
The accurate prediction of band gaps and structural properties in periodic systems continues to be one of the central goals of electronic structure theory. However, band gaps obtained from popular exchange-correlation functionals (such as…
Based on an exact functional form derived for the three-point vertex function $\Gamma$, we propose a self-consistent calculation scheme for the electron self-energy with $\Gamma$ always satisfying the Ward identity. This scheme is basically…
We review our previous work on the dynamic structure factor S(k,omega) of liquid Ge (l-Ge) at temperature T = 1250 K, and of amorphous Ge (a-Ge) at T = 300 K, using ab initio molecular dynamics [Phys. Rev. B67, 104205 (2003)]. The…
We present ab initio quasiparticle self-energy calculations in crystalline GaAs for cases of intense electronic excitation (~ 10% of valence electrons excited into conduction band), relevant for high-intensity ultra-short pulsed laser…
The electronic band structure of SrTiO$_3$ is investigated in the all-electron QS$GW$ approximation. Unlike previous pseudopotential based QS$GW$ or single-shot $G_0W_0$ calculations, the gap is found to be significantly overestimated…
We report results from a fast, efficient, and first-principles full-potential N$^{th}$-order muffin-tin orbital (FP-NMTO) method combined with van Leeuwen-Baerends correction to local density exchange-correlation potential. We show that…
Ab initio electronic structure calculations of two-dimensional layered structures are typically performed using codes that were developed for three-dimensional structures, which are periodic in all three directions. The introduction of a…
The electronic band structure of CaSnN$_2$ in the wurtzite-based $Pna2_1$ structure is calculated using the Quasiparticle Self-consistent (QS)GW$^{BSE}$ method, including ladder diagrams in the screened Coulomb interaction W$^{BSE}$ and is…
We present a theoretical study of the electronic structures of freestanding nanowires made from gallium phosphide (GaP)--a III-V semiconductor with an indirect bulk bandgap. We consider [001]-oriented GaP nanowires with square and…
We provide a straightforward and numerically efficient procedure to perform local density approximation + Hubbard I (LDA+HIA) calculations, including self-consistency over the charge density, within the full potential linearized augmented…
The electronic band structures of two-dimensional materials are significantly different from those of their bulk counterparts, due to quantum confinement and strong modifications of electronic screening. An accurate determination of…
We propose a systematic procedure for constructing effective lattice fermion models for narrow-band compounds on the basis of first-principles electronic structure calculations. The method is illustrated for the series of transition-metal…
First principles study of structural, elastic, and electronic properties of the cubic perovskitetype BaHfO$_3$ has been performed using the plane wave ultrasoft pseudo-potential method based on density functional theory with revised…
${\beta}$-LiGaO$_2$ with an orthorhombic wurtzite-derived structure is a candidate ultrawide direct-bandgap semiconductor. In this work, using the non-adiabatic Allen-Heine-Cardona approach, we investigate the bandgap renormalization…
Meta-generalized gradient approximations (meta-GGAs) on the third rung of the functional hierarchy are gaining increasing relevance for the electronic structure. Meta-GGAs are constructed from numerous ingredients including the orbital…
The calculations of electronic transport coefficients and optical properties require a very dense interpolation of the electronic band structure in reciprocal space that is computationally expensive and may have issues with band crossing…
The alchemical mixing approximation which is the ab initio pseudopotential specific implementation of the virtual crystal approximation (VCA), offered in the ABINIT package, has been employed to study the wurtzite (WZ) and zinc blende (ZB)…