Dr. Georgios Lefkidis

My main concern in the network was to study the electronic structure of the NiO, both the (001) surface and the bulk. For that I used a (NiO6)-10 cluster for the bulk, and a (NiO5)-8 cluster for the surface. Both of them were embedded in an appropriate Charge Point Field which accounts for the surrounding ions. The ground state and the excited states were investigated at various configuration interaction levels. The effects of the basis set and the contribution of the Madelung potential to the total energy were also studied. Finally the electric and magnetic dipole transition elements were calculated, from which I was able to obtain the elements of the second order susceptibility tensor, responsible for the Second Harmonic Generation in NiO.