DFT calculations on KTiOPO4(KTP) used in nonlinear optics

IR spectroscopic study and DFT calculations on dibenzyltin dichloride

Benzyl chloride and tin powder were used to prepare dibenzyltin dichloride according to a literatureprocedure. In this study, IR spectroscopy, HOMO-LUMO energy gap, NBO analysis, polarizability,some geometrical parameters, natural charge and electrical potential of atoms, global hardness,electronic chemical potential, global electrophilicity index, and molar volume of dibenzyltindichloride were...

Calculations of Mössbauer parameters in solids by DFT bandstructure calculations

A short introduction to periodic bandstructure methods suitable for the calculation of Mössbauer parameters is presented. These methods are based on density functional theory (because we want to treat big and complicated systems) and must be accurate not only in the bonding region (like pseudopotential approaches), but also near the atomic nuclei since Mössbauer parameters depend crucially on t...

Nonlinear Optics Basics: Kramers-Krönig Relations in Nonlinear Optics

DFT calculations on the electronic structure of CuTe2 and Cu7Te4

The electronic structures of CuTe2 and Cu7Te4 were determined from first principles. The band structures, densities of states and projected contributions of atomic states were calculated with DFT ASWand FP-LAPW codes. Both compounds stabilize by establishing metallic instead of ionic systems. This behaviour is explained in terms of partly occupied valence bands that result from a range of Cu–Te...

Modelling Catalyst Surfaces Using DFT Cluster Calculations

We review our recent theoretical DFT cluster studies of a variety of industrially relevant catalysts such as TiO(2), gamma-Al(2)O(3), V(2)O(5)-WO(3)-TiO(2) and Ni/Al(2)O(3). Aspects of the metal oxide surface structure and the stability and structure of metal clusters on the support are discussed as well as the reactivity of surfaces, including their behaviour upon poisoning. It is exemplarily ...