Abstract:
More than half of the elements in the periodic table, 53 out of 92, are known to be
superconductors with 23 elements becoming superconductors with increased pressure [1–3]. This
thesis explores the electronic-structure for a wide variety of crystal structures for several elemental
materials by first-principles methods to determine the pressure-dependent electronic, structural and
superconductivity transition temperature Tc properties. Elements that have been investigated are
scandium, lanthanum, europium, and phosphorus. Particular focus is given to systems with limited
experimentally measured superconductivity information such as europium.
Total energy and density of states information from first-principles electronic structure calculations
have been used as input to the McMillan equation to determine the parameters that
control superconductivity. The electron-phonon coupling has been determined by using the
rigid muffin-tin approximation (RMTA) and density functional theory. The calculated electronic,
structural, and superconductivity properties generally agree well with experiment.
