Density functional theory on characteristics of TiB_2(0001) surface

The geometry and electronic structure of two different TiB2 (0001) surface were investigated by the method of density functional theory. The results indicate that there will be no reconstruction phenomenon for both different TiB2 (0001) surfaces, while there will be obvious relaxation, especial for the B-terminated surface, in top-three layers. The surface energies of the two kinds of surfaces are also analyzed. The results show that the surface energy of Ti-terminated is lower in much wider range compared with that of B-terminated surface. So it can be believed that Ti-terminated surface maybe the stable TiB2 (0001) surface. Key word: TiB2 (0001) surface; density functional theory; surface relaxation; surface energy