Ferromagnetism in nitrogen-doped MgO: Density-functional calculations

Band gap narrowing in nitrogen-doped La2Ti2O7 predicted by density-functional theory calculations.

In order to reveal the origin of enhanced photocatalytic activity of N-doped La2Ti2O7 in both the visible light and ultraviolet light regions, its electronic structure has been studied using spin-polarized conventional density functional theory (DFT) and the Heyd-Scuseria-Ernzerhof (HSE06) hybrid approach. The results show that the deep localized states are formed in the forbidden band when nit...

Adsorption Behaviors of Curcumin on N-doped TiO2 Anatase Nanoparticles: Density Functional Theory Calculations

The density functional theory (DFT) calculations were used to get information concerning the interaction of curcumin with pristine and N-doped TiO2 anatase nanoparticles. Three adsorption geometries of curcumin over the TiO2 anatase nanoparticles were studied in order to fully exploit the sensing properties of TiO2 nanoparticles. Curcumin molecule adsorbs on the fivefold coordinated titanium si...

Switching on magnetism in Ni-doped graphene: Density functional calculations

Nitrogen content and morphology dependent field emission properties of nitrogen-doped SiC nanowires and density functional calculations.

Nitrogen-doped SiC nanowires (N-doped SiC NWs) with a nitrogen content from 0.975 wt% to 2.265 wt% have been synthesized via a one-step chemical vapor reaction (CVR), where melamine served as both the carbon and nitrogen source. Interestingly, the morphology of the products changed from slightly curled to very curled with crowding together with the increase of N dopants, which was interpreted r...

Density functional theory study of the adsorption of NO2 molecule on Nitrogen-doped TiO2 anatase nanoparticles

Adsorption of NO2 molecule on pristine and N-doped TiO2 anatase nanoparticles have been studied using the density functional theory (DFT) technique. The structural properties (such as bond lengths and bond angles) and the electronic properties (such as density of states, band structures and atomic partial charges) have been computed for considered nanoparticles. The result...