Abstract
Based on our ab initio calculations, we discuss the basic adatom self-diffusion mechanisms on Al(100) and Cu(100) surfaces. In the case of Al(100) we show that the local density approximation and the generalized gradient approximation yield similar results, provided that the lattice constant is the same. We analyze these results in terms of the diffusion barriers as well as the electronic structures. We also show that the diffusion barrier for the exchange process is significantly lowered if one takes the atomic relaxations fully into account by using the nudged elastic band algorithm for the search for the transition state.
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.
