Ab-initio calculation of (101) and (100) surface for β- FeSi2

We study the atomic and electric structure on the (101) and (100) surface of β- FeSi2 by ab-initio calculation using the projector augmented wave method (PAW). The cohesive energy calculated with the slab model show that the structure Si layer biased in the surface is stable. The simulated STM image indicate that the charge in the neighborhood of Fermi level concentrated on Fe-Si bonding.