Linköping University Post Print Electronic structure and chemical bonding anisotropy investigation of wurtzite AlN

Linköping University Post Print Electronic structure and molecular orientation of pentacene thin films on ferromagnetic La0.7Sr0.3MnO3

The influence of the AlN film texture on the wet chemical etching

The influence of the aluminum nitride (AlN) film texture on the chemical etching in KOH solution was invested. The AlN films with the different texture and crystal quality were prepared by sputtering. It is found that the chemical etching behaviors, including the etch rate, the activation energy, the surface morphology and the anisotropy, are strongly dependent on the film texture. There is a f...

Electronic Structure, Biological Activity, Natural Bonding Orbital (NBO) and Non-Linear Optical Properties (NLO) of Poly-Functions Thiazolo [3,2-a]Pyridine Derivatives. DFT Approach

The optimized structures of studied compounds 23-28 are non planner with the two phenyl at C3 and C9 are out of the molecular plane of thiazolo[3,2-a]pyridine as indicated from a dihedral angles of 710 and 1160 respectively, using DFT-B3LYP method with 6-311G(d,p) as basis set. The natural bonding orbital (NBO) analysis of the parent molecule 23 have been analyzed in terms of the hybridization ...

Theoretical Study of 1,4-Dioxane in Aqueous Solution and Its Experimental Interaction with Nano-CuSO4

The electronic structure, Non-Linear Optical (NLO) properties and Natural Bonding Orbital (NBO) analysis of 1,4-dioxane were investigated using the theoretical study of Density Functional Theory (DFT) calculations at the B3LYP/6-311G (d,p) level of theory. The optimized structure is nonlinear as indicated from the dihedral angles.  Natural bonding orbital analysis has been analyzed in terms...

Energetics and electronic structure of stacking faults in AlN, GaN, and InN

Basal-plane stacking faults in wurtzite AlN, GaN, and InN are studied using density-functionalpseudopotential calculations. The formation energies follow the trend exhibited for the zinc-blende/wurtzite energy differences in the bulk materials, namely, lowest energy for GaN and highest for AlN. Type-I stacking faults have the lowest energy, followed by type-II stacking faults, and finally extri...