Ab initio studies of Electronic Structure and magnetic properties of RAl(Mg)3 (R= Ce, Pr, Nd, Sm and Gd) alloys

• Published in: Physica. B, Condensed matter Vol. 669; p. 415307
• Main Authors: Rout, Kabita, Mohanta, S.K., Swain, P.K., Mishra, S.N.
• Format: Journal Article
• Language: English
• Published: Elsevier B.V 15.11.2023
• Subjects: Crystal field; Density functional theory; Heavy-fermion; Hyperfine field; Valence-fluctuation; Valence-fluctuation; Density functional theory; Crystal field; Heavy-fermion; Hyperfine field
• ISSN: 0921-4526; 1873-2135
• DOI: 10.1016/j.physb.2023.415307

We report the magnetic behaviour of RAl3 and R(Mg)3 (R= Ce, Pr, Nd, Sm and Gd) alloys studied through ab initio calculations based on density functional theory (DFT). The magnetic moments obtained from the all electron full potential calculations suggest strong magnetic instability in Ce compounds. The compounds with heavier rare earths (Pr, Nd, and Gd) exhibit local moment with high orbital moment, consistent with crystal field splitting of the 4fn ground state. The results obtained for SmAl3 and SmMg3 suggest possible valence fluctuation. Our calculated magnetic moments closely agree with experimental results reported in literature. We have also calculated the magnetic hyperfine field and its spin and orbital contributions. While, the total hyperfine field is dominated by the contribution from orbital magnetic moment, the Fermi contact contribution to the hyperfine field is found to scale with the spin projection factor (gJ−1)J. The calculated hyperfine field values are found to show good agreement with available experimental results. •Strong magnetic instability in Ce-compounds.•Heavier rare earths (Pr, Nd and Gd) exhibit local moment with large orbital moment.•SmAl3 and SmMg3 suggest valence fluctuations/mixed valence behaviour.•Fermi contact hyperfine field scales with the spin projection number.•Onsite-Coulomb correlation suppresses both spin and orbital moment compared to normal spin polarization calculations.