Energetics of alloys

摘要: Calculations on one-dimensional differential equations and simplified threedimensional tight-binding models have proved helpful in the development of a theory for electronic states macroscopic solids that do not translational symmetry.1 Using modern order-N methods, it is now possible to calculate large clusters f atoms with realistic self-consistent density functional local approximation (DFT-LDA) potentials. It has been proposed by Anderson,2 quite correctly, certain aspects structure must be qualitatively different from those finite atoms, this argument holds even if are periodically reproduced fill all space. When coupled other theoretical insights, however, results systems can extrapolated give reliable picture disordered systems.