arXiv subjects

Brahim Marfoua

Publications and source records attributed to Brahim Marfoua.

3 recordsLinked to original sources

arXiv2025

Magnetic, Structural, and Electronic Properties of CrOCl with the PBE Functional

CrOCl is a van der Waals-layered insulator with an antiferromagnetic ground state, making it a promising platform for exfoliation and the exploration of low-dimensional magnetism. An accurate ab initio description is therefore essential. Previous density-functional studies have shown that DFT+$U$ calculations may erroneously favor ferromagnetic order depending on the choice of parametrization, an issue that cannot be remedied by simply adjusting the value of $U$. Here, we demonstrate that an explicit Hubbard correction is unnecessary: the PBE functional correctly reproduces the AFM ground state while simultaneously improving the description of structural properties. Moreover, PBE provides a reliable account of the electronic structure. These findings clarify the role of correlation effects in CrOCl and identify PBE as a robust starting point for future ab initio studies of CrOCl-based materials.

cond-mat.mtrl-sci↗

arXiv2025

Altermagnetism of ultrathin CrSb slabs

Altermagnets exhibit momentum-dependent spin splitting without net magnetization, combining characteristics of both ferromagnets and antiferromagnets, making them highly interesting for spintronics applications. CrSb is a prime candidate with a high N\'eel temperature ($\sim700$~K) and a large exchange-driven splitting of $\sim0.6$--1~eV. Using ab-initio calculations, we consider slabs of various orientations in the ultrathin limit. We find that (100) oriented slabs have spin-degenerate bands. In (0001) oriented slabs, the exchange-driven altermagnetic spin splitting collapses, but including spin-orbit coupling restores a residual anisotropic splitting of $\sim70$~meV. In contrast, the (110) oriented slabs show an altermagnetic spin splitting of $\sim400$~meV, and emerges as a robust candidate for realizing large, exchange-driven altermagnetism

cond-mat.str-el↗

arXiv2025

High-Throughput Quantification of Altermagnetic Band Splitting

Altermagnetism represents a recently established class of collinear magnetism that combines zero net magnetization with momentum-dependent spin polarization, enabled by symmetry constraints rather than spin-orbit coupling. This distinctive behavior gives rise to sizable spin splitting even in materials composed of light, earth-abundant elements, offering promising prospects for next-generation spintronics applications. Despite growing theoretical and experimental interest, the discovery of altermagnetic materials remains limited due to the complexity of magnetic symmetry and the inefficiency of conventional approaches. Here, we present a comprehensive high-throughput screening of the entire MAGNDATA database, integrating symmetry analysis with spin-polarized density functional theory (DFT) calculations to identify and characterize altermagnetic candidates. Our workflow uncovers 173 materials exhibiting significant spin splitting ($\geq 50$ meV within $\pm 3$ eV of the Fermi level), spanning both metallic and semiconducting systems. Crucially, our momentum-resolved analysis reveals that the spin splitting varies strongly across the Brillouin zone, and that the maximal splitting tends to occur away from the high-symmetry paths, a result that directly informs and guides future photoemission experiments. By expanding the catalog of known altermagnets and elucidating the symmetry-protected origins of spin splitting, this work lays a robust foundation for future experimental and theoretical advances in spintronics and quantum materials discovery.

cond-mat.mtrl-sci↗