Structural, energetic and electronic properties of (100) surfaces for alkaline earth metal oxides as calculated with hybrid density functional theory

Hybrid functional study on structural and electronic properties of oxides

The hybrid functional method within the HSE06 scheme is tested on various oxides such as TiO2, SrTiO3, ZnO, SnO2, MgO, SiO2, and Al2O3. Since the canonical mixing parameter still underestimates the energy gap, we optimize it by fitting the energy gap to the experimental value. It is found that optimized values lie between 0.2 and 0.4 depending on the material. The structural properties are exam...

Investigating the Effect of Fullerene (C20) Substitution on the Structural and Energetic Properties of Tetryl by Density Functional Theory

The substitution reaction of pure, silicon doped and germanium doped fullerenes and tetryl were evaluated computationally at two configurations, in this study. For this purpose, all of the studied structures were optimized geometrically and then IR and NBO calculations were performed on them in the temperature range of 300-400 K at 10˚ intervals. The obtained negative values of Gibbs free energ...

Density Functional Theory Study of Surface and Bulk Nitrates of .-Al2O3 Supported Alkaline Earth Oxides

Introduction Alkaline earth oxides (AEOs) such as BaO have received considerable attention for their application in the lean-burn engine NOx storage/reduction (NSR) technology [1]. Previous experimental investigations have indicated that barium nitrate is the most stable form of the stored NOx in Ba-containing NSR catalysts. Two distinctive types of barium nitrates, Ba(NO3)2, i.e. “surface” and...

Thermal Properties of Alkaline Earth Oxides

The heat capacities of MgO, CaO, SrO and BaO, reported in part I have been analysed in terms of the frequency spectrum of the lattice with the assumption that the effect of anharmonicity of the lattice may be neglected for T (@D / 3 ) . Following the usual procedure the n-th moments of the frequency spectrum with n = — 3, —2, — 1, 0, 1 to 6 were calculated from the experimental data. From the l...

Calculated electronic profiles for liquid-metal surfaces.