CALCULATIONS OF MATERIALS PROPERTIES USING ab initio ELECTRONIC STRUCTURE METHODS

摘要: Modern electronic structure theory can be brought to bear on a number of materials-related properties, including elastic properties and stability, defect energetics, lattice vibrations. The power the first-principles methods is illustrated for intermetallic systems high T c ceramic oxides where it shown that excellent agreement with experiment obtained. It also pointed out major advances in this area computational materials science will likely come from use highly parallel computers, an endeavor requiring development new approaches algorithms.