[1P01-52] Poster Presentation

[1P20] Surface steps on Si-terminated SiC(111)-√3×√3 surfaces: A first-principles calculation

*Kaori Seino^1,2, Atsushi Oshiyama² (1. Graduate School of Engineering, Kyushu Institute of Technology, 2. Institute of Materials and Systems for Sustainability, Nagoya University)

Large-scale density-functional calculations using the real-space finite-difference scheme have been performed to reveal detailed atomic and electronic structures of atomic steps on Si-terminated 3C-SiC(111)-√3×√3 surfaces. Experimentally, the (√3×√3)R30^º reconstruction of 3C-SiC(111) surfaces in which Si adatoms are located at one third of T4 sites is commonly observed. Hence, we examined the effects of such terrace reconstruction on the step structure and the energetics. We observed the rebonding between the upper- and lower-terrace Si edge atoms for straight SiC steps, which is essentially the same property as in the (1×1) reconstruction. Therefore, we clarified that the terrace reconstruction plays only a minor role in the atomic structures at the step edges and their energetics between the (1×1) and (√3×√3)R30^º reconstructions.