Ab initio studies of the electronic structure and magnetic properties of bulk and nano-particle CeCo2
Journal
Journal of Magnetism and Magnetic Materials
Journal Issue
SUPPL. 1
Pages
e1193-e1194
Date Issued
2004
Author(s)
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. © 2003 Elsevier B.V. All rights reserved.
Type
conference paper