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

被引：50

作者：

Doumi, Bendouma ^{[1
,2
]}

Mokaddem, Allel ^{[3
]}

Temimi, Lahouari ^{[4
]}

Beldjoudi, Nadir ^{[5
]}

Elkeurti, Mohammed ^{[1
]}

Dahmane, Fethallah ^{[2
,6
]}

Sayede, Adlane ^{[7
]}

Tadjer, Abdelkader ^{[2
]}

Ishak-Boushaki, Mustapha ^{[8
]}

机构：

[1] Dr Tahar Moulay Univ Saida, Dept Phys, Fac Sci, Saida 20000, Algeria

[2] Djillali Liabes Univ Sidi Bel Abbes, Dept Phys, Modelling & Simulat Mat Sci Lab, Sidi Bel Abbes 22000, Algeria

[3] USTHB, Fac Phys, Dept Mat & Components, Algiers, Algeria

[4] Mohamed Boudiaf Univ Sci & Technol Oran, Oran 31000, Algeria

[5] USTHB, Fac Phys, Theoret Phys Lab, Algiers, Algeria

[6] Ctr Univ Tissemsilt, Inst Sci & Technol, Dept Sci Matiere, Tissemsilt 38000, Algeria

[7] Univ Artois, UCCS, Fac Sci, UMR CNRS 8181, F-62307 Lens, France

[8] USTHB, Fac Phys, Algiers, Algeria

来源：

EUROPEAN PHYSICAL JOURNAL B | 2015年 / 88卷 / 04期

关键词：

1ST PRINCIPLES; MAGNETIC-PROPERTIES; THERMODYNAMIC PROPERTIES; ELECTRONIC-PROPERTIES; PHASE-TRANSITION; AB-INITIO; PRESSURE; SEMICONDUCTORS; STATE; NANOPARTICLES;

D O I：

10.1140/epjb/e2015-50746-9

中图分类号：

O469 [凝聚态物理学];

学科分类号：

070205 ;

摘要：

We have investigated the electronic structure and half-metallic ferromagnetism of Sr(1-x)Cr(x)Z (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-x)Cr(x)Z (Z = S and Se) at x = 0.125, 0.25, 0.5, 0.75 and SSr1-xCrxTe at all concentrations are half-metallic ferromagnets (HMF) with spin polarization of 100% and total magnetic moments of 4 mu B per Cr atom, whereas the HMF character destroyed for Sr(1-x)Cr(x)Z (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-x)Cr(x)Z. 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 Sr1-xCrxS, Sr1-xCrxSe, and Sr1-xCrxTe at low concentration are predicted to be new potential candidates for spintronic applications.

引用

页数：9

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