Density Functional Studies of Solids and Surfaces

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Density functional theory and specifically the local density approximation has been used with considerable success to study the electornic, vibrational (phonon) and structural properties of solids, surfaces and molecules. Studies of this type are proposed to investigate the new high critical temperature (Tc) ceramic superconductors. The goal of these studies is to help gain a fundamental understanding of the normal state and superconducting properties of these materials and especially to shed light on the mechanism responsible for the high Tcs.