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Electronic, magnetic, and magnetocrystalline anisotropy properties of light lanthanides

TitleElectronic, magnetic, and magnetocrystalline anisotropy properties of light lanthanides
Publication TypeJournal Article
Year of Publication2017
AuthorsHackett, TA, Baldwin, DJ, Paudyal, D
JournalJournal of Magnetism and Magnetic Materials
Volume441
Pagination76-84
Date Published11
Type of ArticleArticle
ISBN Number0304-8853
Accession NumberWOS:000408015500011
Keywordsapproximation, cerium metal, crystal, density, fermi-surface, Materials Science, neodymium, physics, praseodymium, rare-earth-metals, samarium metal, transition
Abstract

ry (DFT) calculations. We find that the inclusion of onsite 4f electron correlation and spin orbit coupling within the full-potential band structure is needed to understand the unique magnetocrystalline properties of these light lanthanides. The onsite electron correlation, spin orbit coupling, and full potential for the asphericity of charge densities must be taken into account for the proper treatment of 4f states. We find the variation of total energy as a function of lattice constants that indicate multiple structural phases in Ce contrasting to a single stable structure obtained in other light lanthanides. The 4f orbital magnetic moments are partially quenched as a result of crystalline electric field splitting that leads to magnetocrystalline anisotropy. The charge density plots have similar asphericity and environment in Pr and Nd indicating similar magnetic anisotropy. However, Ce and Sm show completely different asphericity and environment as both orbital moments are significantly quenched. In addition, the Fermi surface structures exemplified in Nd indicate structural stability and unravel a cause of anisotropy. The calculated magnetocrystalline anisotropy energy (MAE) reveals competing c-axis and in-plane anisotropies, and also predicts possibilities of unusual structural deformations in light lanthanides. The uniaxial magnetic anisotropy is obtained in the double hexagonal closed pack structures of the most of the light lanthanides, however, the anisotropy is reduced or turned to planar in the low symmetry structures. Through crystal field calculations we also illustrate the crystal field ground state 4f multiplets of light lanthanides. (C) 2017 Elsevier B.V. All rights reserved.

DOI10.1016/j.jmmm.2017.05.019
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