First-principle investigation of half-metallic ferromagnetism in octahedrally bonded Cr-doped rock-salt SrS, SrSe, and SrTe

Bendouma Doumi; Allel Mokaddem; Lahouari Temimi; Nadir Beldjoudi; Mohammed Elkeurti; Fethallah Dahmane; Adlane Sayede; Abdelkader Tadjer; Mustapha Ishak-Boushaki

doi:10.1140/epjb/e2015-50746-9

2021 Impact factor 1.398

Condensed Matter and Complex Systems

Eur. Phys. J. B (2015) 88: 93
https://doi.org/10.1140/epjb/e2015-50746-9

Regular Article

First-principle investigation of half-metallic ferromagnetism in octahedrally bonded Cr-doped rock-salt SrS, SrSe, and SrTe

Bendouma Doumi¹^,2^a, Allel Mokaddem³, Lahouari Temimi⁴, Nadir Beldjoudi⁵, Mohammed Elkeurti¹, Fethallah Dahmane²^,6, Adlane Sayede⁷, Abdelkader Tadjer² and Mustapha Ishak-Boushaki⁸

¹ Faculty of Sciences, Department of Physics, Dr. Tahar Moulay University of Saïda, 20000 Saïda, Algeria
² Modelling and Simulation in Materials Science Laboratory, Physics Department, Djillali Liabes University of Sidi Bel-Abbes, 22000 Sidi Bel-Abbes, Algeria
³ Faculty of Physics, Department of Materials and Components, U.S.T.H.B., Algiers, Algeria
⁴ Mohamed Boudiaf University of Science and Technology of Oran, 31000 Oran, Algeria
⁵ Faculty of Physics, Theoretical Physics Laboratory, U.S.T.H.B, Algiers, Algeria
⁶ Institut des Sciences et Technologies, Département sciences de la matière, Centre Universitaire de Tissemsilt, 38000 Tissemsilt, Algeria
⁷ Unité de Catalyse et Chimie du Solide (UCCS), UMR CNRS 8181, Faculté des Sciences, Université d’Artois, Rue Jean Souvraz, SP 18, 62307 Lens, France
⁸ Faculty of Physics, U.S.T.H.B., Algiers, Algeria

^a e-mail: bdoummi@yahoo.fr

Received: 25 October 2014
Received in final form: 14 February 2015
Published online: 8 April 2015

Abstract

We have investigated the electronic structure and half-metallic ferromagnetism of Sr_1−xCr_xZ (Z = S, Se, and Te) in rock-salt structure at concentrations x (x = 0.125, 0.25, 0.5, 0.75 and 0.875) of Cr, using first-principles calculations of density functional theory. The electronic and magnetic properties show that Sr_1−xCr_xZ (Z = S and Se) at x = 0.125, 0.25, 0.5, 0.75 and Sr_1−xCr_xTe at all concentrations are half-metallic ferromagnets (HMF) with spin polarization of 100% and total magnetic moments of 4μ_B per Cr atom, whereas the HMF character destroyed for Sr_1−xCr_xZ (Z = S and Se) at x = 0.875. The integrals Bohr magneton of total magnetic moments confirm the half-metallic ferromagnetic behavior of Sr_1−xCr_xZ. We have found that the ferromagnetic state is stable by the 3d-eg (Cr) partially filled states associated with the double-exchange mechanism. Therefore, the Sr_1−xCr_xS, Sr_1−xCr_xSe, and Sr_1−xCr_xTe at low concentration are predicted to be new potential candidates for spintronic applications.