First-Principles Study of IVB and VB transition metal carbides and their surfaces
IVB和VB过渡族金属碳化物及其表面的结构和电子态的第一原理研究

The structures and electronic properties of IVB and VB transition metal carbides and their surfaces are systematically investigated by the first-principles method. Some important questions are discussed, such as, the common characteristics and distinctions of the surface ripples on the (001) surfaces of the carbides, the effects of the surface ripple on the surface energy and the surficial charge distribution, the change trends of the cohesive energy and surface energy of the carbides and their surfaces, and the correlation between the surface energy and the cohesive energy. A new viewpoint is suggested that the cohesive energy of the bulk carbides and the ripple ratio of the (001) surface affect and determine the surface energy of (001) surface of IVB and VB transition metal carbides together.