Related papers: Band Gap of {\beta}-PtO2 from First-principles
The band gap of alkali halides, alkaline-earth oxides, Al2O3 and SiO2 crystals has been calculated using the Perturbed-Ion model supplemented with some assumptions for the treatment of excited states. The gap is calculated in several ways:…
Using a linear combination of atomic orbitals approach, we report a systematic comparison of various Density Functional Theory (DFT) and hybrid exchange-correlation functionals for the prediction of the electronic and structural properties…
We study the atomic and electronic structures of ferroelectric perovskite oxides, BaTiO$_3$, LiNbO$_3$, and PbTiO$_3$ using ab initio extended Hubbard functionals in which the on-site and inter-site Hubbard interactions are determined…
Beta-BaZn2As2 is known to be a p-type semiconductor with the layered crystal structure similar to that of LaZnAsO, leading to the expectation that beta-BaZn2As2 and LaZnAsO have similar bandgaps; however, the bandgap of beta-BaZn2As2…
We present example applications of an approach to high-throughput first-principles calculations of the electronic properties of materials implemented within the Exabyte.io platform. We deploy computational techniques based on the Density…
We calculate the band structures of kesterite and stannite Cu2ZnSnS4 and Cu2ZnSnSe4, using a state-of-the-art self-consistent GW approach. Our accurate quasiparticle states allow to discuss: the dependence of the gap on the anion…
We investigate the electronic structure of the transition-metal oxide YVO3 by a hybrid first-principles scheme. The density-functional theory with the local-density-approximation by using the local muffin-tin orbital basis is applied to…
A self-consistent scheme for determining the optimal fraction of exact exchange for full-range hybrid functionals is presented and applied to the calculation of band gaps and dielectric constants of solids. The exchange-correlation…
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…
Effect of electric field on the band structures of graphene/BN and BN/BN bilayers is investigated within the framework of density functional theory. A relatively large degree of modulation is predicted for the graphene/BN bilayer. The…
We perform a first principles band calculation for a group of quasi-two-dimensional organic conductors \beta-(BDA-TTP)2MF6 (M=P, As, Sb, Ta). The ab-initio calculation shows that the density of states (DOS) is correlated with the band width…
Formation energies, charge transitions levels, and quasiparticle defect states of the tellurium antisite $(\text{Te}_\text{Cd})$ in CdTe are addressed within the DFT${0.05cm}+{0.05cm}$\emph{GW} formalism. We find that…
The transition temperature between the low-temperature alpha phase of tin to beta tin is close to the room temperature (Tab =13C), and the difference in cohesive energy of the two phases at 0 K of about dEcoh=0.02 eV/atom is at the limit of…
Density Functional Tight-Binding (DFTB), an approximative approach derived from Density Functional Theory (DFT), has the potential to pave the way for simulations of large periodic or non-periodic systems. We have specifically tailored DFTB…
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)…
The electronic, structural, optical, and thermoelectric properties of the Cs2O cubic structure have been investigated using density functional theory (DFT). The calculations utilize a full relativistic version of the full-potential…
Bandgap engineering of low-dimensional materials forms a robust basis for advancements in optoelectronic technologies. Platinum diselenide (PtSe2) material exhibits a transition from semi-metal to semiconductor (SM-SC) when going from bulk…
The recently introduced approach, combining the parameter-free Armiento-K\"{u}mmel generalized gradient approximation exchange functional with the nonseparable gradient approximation Minnesota correlation functional, was used to calculate…
Lacking a band gap largely limits the application of graphene in electronic devices. Previous study shows that grain boundaries (GBs) in polycrystalline graphene can dramatically alter the electrical properties of graphene. Here, we…
Atomic effective pseudopotentials enable atomistic calculations at the level of accuracy of density functional theory for semiconductor nanostructures with up to fifty thousand atoms. Since they are directly derived from ab-initio…