Abstract
We have performed a comparative study of three widely used classical many-body potentials for silicon (Stillinger-Weber, Tersoff-2, and Tersoff-3) in connection with finite-temperature simulations of the Si(001) surface. Large-scale constant-pressure Monte Carlo simulations are used to examine the reconstruction of the Si(001) surface, formation of antiphase boundaries, and defect structures such as dimer vacancies. The accuracy of the empirical potentials is compared with first-principles methods and with experimental results when possible. We find that good performance in the static limit (i.e., at $T=0\mathrm{K})$ does not ensure the suitability of the potential for finite-temperature simulations. The Stillinger-Weber potential is found to give the best overall performance.
Sign-in/Register to access full text options 
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a callDisclaimer: All third-party content on this website/platform is and will remain the property of their respective owners and is provided on "as is" basis without any warranties, express or implied. Use of third-party content does not indicate any affiliation, sponsorship with or endorsement by them. Any references to third-party content is to identify the corresponding services and shall be considered fair use under The CopyrightLaw.
