Related papers: Electronic and Band Structure Calculation of Wurtz…

An efficient method for calculating the electronic structure in large systems with a fully converged BZ sampling is presented. The method is based on a k.p-like approximation developed in the framework of the density functional perturbation…

We have studied the structural and electronic properties of defect chalcopyrite semiconductors AAl2Se4 (A = Ag, Cu, Cd, Zn) using Density Functional Theory (DFT) based first principle technique within Tight binding Linear Muffin Tin orbital…

We use the Gutzwiller Density Functional Theory to calculate ground-state properties and bandstructures of iron in its body-centered-cubic (bcc) and hexagonal-close-packed (hcp) phases. For a Hubbard interaction $U=9\, {\rm eV}$ and…

In this work, first principle calculations of Cu$_2$ZnSnS$_4$ (CZTS), Cu$_2$ZnGeS$_4$ (CZGS) and Cu$_2$ZnSiS$_4$ (CZSS) are performed to highlight the impact of the cationic substitution on the structural, electronic and optical properties…

Excited electronic states of molecules and solids play a fundamental role in fields such as catalysis and electronics. In electronic structure calculations, excited states typically correspond to saddle points on the surface described by…

Semiconductor nanowires based on non-nitride III-V compounds can be synthesized under certain growth conditions to favor the appearance of wurtzite crystal phase. Despite the reports in literature of ab initio band structures for these…

The performance of two modern density-functionals, HSE06 and TB-mBJ, on predicting electronic structures of metal oxides, chalcogenides and nitrides, is studied in terms of band gaps, band structure and projected density-of-states. Contrary…

The first-principles calculations have been performed to investigate the ground state properties of cubic scandium trifluoride (ScF$_3$) perovskite. Using modified hybrid exchange-correlation functionals within the density functional theory…

In this work we investigate the electronic and optical properties of self-assembled InN/GaN quantum dots. The one-particle states of the low-dimensional heterostructures are provided by a tight-binding model that fully includes the wurtzite…

The ab initio computational method known as Hubbard-corrected density functional theory (DFT+$U$) captures well ground electronic structures of a set of solids that are poorly described by standard DFT alone. Since lattice dynamical…

Group IB metal halides (CuX and AgX, X=Cl, Br and I) are widely used in optoelectronic devices and photochemical catalysis due to their appropriate optical and electronic properties. First-principles calculations have confronted…

Since their discovery nearly a decade ago, plutonium-based superconductors have attracted considerable interest, which is now heightened by the latest discovery of superconductivity in PuCoIn5. In the framework of density functional theory…

The lattice thermodynamics of a 1T-TaS2 layer, e.g. the spontaneous formation of a sqrt13*sqrt13 commensurate charge density wave (CCDW) and vibrations around the equilibrium position, is calculated by ab initio molecular dynamics. Based on…

We present results for the electronic structure of plutonium by using a recently developed quasiparticle self-consistent $GW$ method (\qsgw). We consider a paramagnetic solution without spin-orbit interaction as a function of volume for the…

The band structure of $\beta$-LiGaO$_2$ is calculated using the quasiparticle self-consistent QS$G\hat W$ method where the screened Coulomb interaction $\hat W$ is evaluated including electron-hole interaction ladder diagrams and $G$ is the…

The study of defects in materials is of utmost importance for technological applications and the design of new materials. In this work, we analyze the performance of density functional approximations on two prototypical sets of defective…

The choice of exchange functional is a critical factor in determining the energy bandgap of semiconductors. Ab initio calculations using different exchange functionals, including the conventional generalized-gradient approximation (GGA)…

We have recently implemented a new version of the quasiparticle self-consistent GW (QSGW) method in the ecalj package released at http://github.com/tkotani/ecalj. Since the new version of the ecalj is numerically stable and accurate…

We study the physical properties of Zn$X$ ($X$=O, S, Se, Te) and Cd$X$ ($X$=O, S, Se, Te) in the zinc-blende, rock-salt, and wurtzite structures using the recently developed fully $ab$ $initio$ pseudo-hybrid Hubbard density functional…

The effects of including the Hubbard on-site Coulombic correction to the structural parameters and valence energy states of wurtzite ZnO was explored. Due to the changes in the structural parameters caused by correction of hybridization…