Reconstruction of Si(001): A Comparison Study of Many Body Potential Calculations

✍ Scribed by Jun Cai; Jian-Sheng Wang

• Publisher: John Wiley and Sons
• Year: 2001
• Tongue: English
• Weight: 77 KB
• Volume: 223
• Category: Article
• ISSN: 0370-1972
• DOI: 10.1002/1521-3951(200102)223:3<773::aid-pssb773>3.0.co;2-8

✦ Synopsis

The Tersoff potential and a recently developed potential function for covalent materials (phys. stat. sol. (b) 212, 9 (1999)) are used to simulate the reconstruction of Si(001) surface. We obtain a dimered ð2 Â 1Þ reconstruction with an asymmetric rearrangement of atoms in deeper layers in Z-direction using Tersoff's potential and an asymmetric buckled dimered ð2 Â 1Þ reconstruction using the recently developed potential. The latter is in agreement with results from the first principles calculations or experiments.