Energy and Electronic and Magnetic Structure of Dimers, Transition Metal Films, and Semiconductor Alloys and Superlattices

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This project will continue the studies of density functional theory for exchange and correlation beyond the local density approximation. Calculations of the dissociation energy, bond length, and vibrational frequency of several 4d transition metal dimers and their ions will be made. Additionally, calculations will be made of the electronic and magnetic (if any) structures of free standing Mo and Pd films as a function of lattice constant. If ferromagnetic ground states are found at appropriate lattice constants, calculations will be performed for surfaces and epitaxial overlayers to see if 4d ferromagnetism exists.