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Title: Electronic structure, magnetic properties, and magnetostructural transformations in rare earth dialuminides

We report electronic structure, magnetic properties, and magnetostructural transformations of selected rare earth dialuminides calculated by using local spin density approximation (LSDA), including the Hubbard U parameter (LSDA + U) approach. Total energy calculations show that CeAl2 and EuAl2 adopt antiferromagnetic (AFM) ground states, while dialuminides formed by other magnetic lanthanides have ferromagnetic (FM) ground states. The comparison of theoretical and experimental magnetic moments of CeAl2 indicates that the 4f orbital moment of Ce in CeAl2 is quenched. Theoretical calculations confirm that Eu in EuAl2 and Yb in YbAl2 are divalent. PrAl2 exhibits a tetragonal distortion near FM transition. HoAl2 shows a first order magnetostructural transition while DyAl2 shows a second order transformation below magnetic transition. The dialuminides formed by Nd, Tb, and Er are simple ferromagnets without additional anomalies in the FM state.
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Publication Date:
OSTI Identifier:
Report Number(s):
IS-J 8320
Journal ID: ISSN 0021-8979; JAPIAU
DOE Contract Number:
Resource Type:
Journal Article
Resource Relation:
Journal Name: Journal of Applied Physics; Journal Volume: 115; Journal Issue: 17
American Institute of Physics (AIP)
Research Org:
Ames Laboratory (AMES), Ames, IA (United States)
Sponsoring Org:
USDOE Office of Science (SC)
Country of Publication:
United States
36 MATERIALS SCIENCE Fermi levels, Exchange interactions, Ferromagnetism, Lanthanides, Antiferromagnetism