Abstract
We have carried out a theoretical study of the electronic structure and magnetic properties of both bulk and supercell slab CeCo2. The calculations are based on first-principles density functional theory with generalized gradient approximation (GGA) and also with the GGA+U scheme. Both GGA and GGA+U calculations predict bulk CeCo2 to be nonmagnetic, in agreement with experiments. However, calculations for a supercell slab with a 14 Å thickness, show that the system becomes ferrimagnetic. In particular, the local magnetic moments on all the Ce and Co atoms in the thin film are pronounced. This suggests that surface effect may play a significant role in the magnetism observed in nano-particle CeCo2.
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Disclaimer: 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.