https://doi.org/10.1140/epjb/s10051-025-00878-6
Regular Article - Solid State and Materials
Role of correlation and spin-orbit coupling in 
: a first principles study
1
Department of Physics, Bajkul Milani Mahavidyalaya, 721655, Purba Medinipur, West Bengal, India
2
Department of Physics, Kazi Nazrul University, 713340, Asansol, West Bengal, India
3
Department of Physics, Indian Institute of Technology, 721302, Kharagpur, West Bengal, India
Received:
31
May
2024
Accepted:
5
February
2025
Published online:
15
February
2025
The recent observation of magnetization plateaus in rare-earth metallic tetraborides has drawn considerable attention to this class of materials. In this work, we investigate the electronic structure of one such canonical system, , using first-principles density functional theory together with Coulomb correlation and spin-orbit coupling (SOC). The electronic band structures show that is a non-magnetic correlated metal with a completely filled 4f shell. The projected density of states (DOS) shows a continuum at the Fermi level (FL), arising mainly from hybridized Lu d and B p orbitals, along with some discrete peaks well separated from the continuum. These peaks arise mainly due to core-level Lu s, p and 4f atomic orbitals. Upon inclusion of SOC, the discrete peak arising due to Lu p is split into two peaks with 
, 
while the peak arising from Lu 4f orbitals splits into two peaks with 
and 
. These peaks will give rise to multiplet structure in core-level X-ray photo-emission spectroscopy and resonant inelastic X-ray scattering. Inclusion of correlation effects pushes the Lu 4f peak away from the FL, while the qualitative features remain intact. The present calculations will lead to an effective low-energy model for future investigation of transport and other properties.
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© The Author(s), under exclusive licence to EDP Sciences, SIF and Springer-Verlag GmbH Germany, part of Springer Nature 2025
Springer Nature or its licensor (e.g. a society or other partner) holds exclusive rights to this article under a publishing agreement with the author(s) or other rightsholder(s); author self-archiving of the accepted manuscript version of this article is solely governed by the terms of such publishing agreement and applicable law.
