First-Principles Study of the Surface Electronic Structures of Transition Metal Carbides

Abstract

Surfaces of transition metal carbides (TiC, ZrC, NbC, HfC and TaC(001)-1×1) are investigated using the first-principles molecular dynamics (FPMD) method. By the full structural optimization of the surface, the carbon and transition metal atoms on the top layer move outward and inward, respectively. All the calculated electronic states of surfaces are metallic. A non-linear core correction is considered for pseudopotentials of transition metals and plays an important role in the structural optimization.