TY - JOUR
T1 - Ab initio studies of the electronic structure and magnetic properties of bulk and nano-particle CeCo2
AU - Guo, G. Y.
AU - Wang, Y. K.
AU - Chen, Y. Y.
PY - 2004/5
Y1 - 2004/5
N2 - 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.
AB - 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.
KW - CeCo
KW - Electronic structure
KW - Magnetism
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U2 - 10.1016/j.jmmm.2003.12.689
DO - 10.1016/j.jmmm.2003.12.689
M3 - Article
AN - SCOPUS:23144444016
VL - 272-276
SP - e1193-e1194
JO - Journal of Magnetism and Magnetic Materials
JF - Journal of Magnetism and Magnetic Materials
SN - 0304-8853
IS - SUPPL. 1
ER -