Abstract
The structural, electronic and magnetic properties of the low-index surfaces of Nickel have been investigated via fully self-consistent ab-initio local-spin-density-functional (LSDF) calculations. Our technique is based on ultrasoft pseudopotentials, residuum minimization techniques for the calculation of the electronic ground-state and of the Hellmann–Feynman forces and stresses, and on a conjugate-gradient technique for the optimization of the atomic structure. The calculations were performed for nine-layer symmetric slabs, allowing for the relaxation of the upper three layers. We also present a detailed analysis of electronic surface states.
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.
