Investigation of the structural properties and the magneto-electronic performances in new Ba_1−xCr_xS materials

Bendouma Doumi (1, 2) , Miloud Boutaleb , Allel Mokaddem (2) , Djillali Bensaid (3) , Abdelkader Tadjer (4) , Adlane Sayede (5)

1 Department of Physics, Faculty of Sciences, Dr. Tahar Moulay University of Saida, 20000, Saida, Algeria
2 Instrumentation and Advanced Materials Laboratory
3 Institute of Science, Belhadj Bouchaib University of Ain-Temouchent
4 Physics Department
5 UCCS Équipe Couches Minces & Nanomatériaux

The structural parameters, exchange splittings, half-metallic property, electronic features and magnetic performances of Ba_1−xCr_xS materials were determined by utilizing the computational methods of density functional theory. The localized magnetic spins in the Ba_1−xCr_xS result from the effect of the hole carriers caused by the d shells of Cr atom, hybridizing with p levels of S atom. The ferromagnetism is mostly endorsed by the exchange splitting owing to its large contribution than that of the crystal field. The Ba_1−xCr_xS (x = 0.25), Ba_1−xCr_xS (x = 0.5)and Ba_1−xCr_xS (x = 0.75) materials have half-metallic characteristic with ferromagnetic state, where their electronic structures demonstrate spin polarizations of 100% with half-gaps of 0.815, 0.912 and 0.72 eV, respectively. Therefore, Ba_1−xCr_xS systems have better magneto-electronic performances, making them appropriate half-metallic materials for spin-injection applications for spintronics.

Domaines: Science des matériaux [cond-mat.mtrl-sci]

Bendouma Doumi, Miloud Boutaleb, Allel Mokaddem, Djillali Bensaid, Abdelkader Tadjer, et al.. Investigation of the structural properties and the magneto-electronic performances in new Ba_1−xCr_xS materials. Optical and Quantum Electronics, 2022, 54 (11), pp.747. ⟨10.1007/s11082-022-04112-w⟩. ⟨hal-03781807⟩