Ab initio study of electronic structure and magnetic properties in ferromagnetic Sr1−x(Mn, Cr)xO alloys

Berri, Saadi; Kouriche, Athmane; Maouche, D.; Zerarga, F.; Attallah, Mourad

doi:10.1016/j.mssp.2015.04.016

Cited by 19 publications

(5 citation statements)

References 29 publications

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“…With the intention of calculating appropriate properties of Ti-doped InSb, we performed calculations within the full-potential linearized augmented plane wave (FP-LAPW) method [44][45][46][47] based on the density functional theory (DFT) [47,48] implemented in WIEN2k code [48]. We employed Perdew-Burke-Ernzerhof GGA-PBEsol approximation [49], combined with Tran-Blaha modified Becke-Johnson TB-mBJ approximation [50][51][52].In our calculation, we used the following parameters:…”

Section: Methodsmentioning

confidence: 99%

DFT based investigation of the structural, magnetic, electronic, and half-metallic properties of solid In1-xTixSb solutions

Amrani¹,

Berber²,

Mebrek³

2021

Condens. Matter Phys.

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With the intention to reveal the effect of the substitution, Ti-doped InSb alloy, we accomplished a first-principles prediction within the FPLAPW+lo method. We used GGA-PBEsol scheme attached with the improved TB-mBJ approach to predict structural, electronic, and magnetic properties of In1-xTixSb with concentration x=0, 0.125, 0.25, 0.50, 0.75, 0.875, and 1. Our lattice parameters are found in favorable agreement with the available theoretical and experimental data. The calculation shows that all structures are energetically stable. The substitutional doping transforms the ionic character of the InSb compound in half-metallic ferromagnetic comportment for concentration x = 0, 0.125, 0.25, and 0.50, with a spin polarization of 100% at the Fermi level, and metallic nature for In0.25Ti0.75Sb and In0.125Ti0.875Sb. The total magnetic moments are also estimated at about 1 mu;B. In0.875Ti0.125Sb, In0.75Ti0.25Sb, and In0.50Ti0.50Sb have half-metallic ferromagnets comportment and they can be upcoming applicants for spintronics applications.

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Section: Methodsmentioning

confidence: 99%

DFT based investigation of the structural, magnetic, electronic, and half-metallic properties of solid In1-xTixSb solutions

Amrani¹,

Berber²,

Mebrek³

2021

Condens. Matter Phys.

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“…In recent times, considerable scientists have concentrated their investigation on diluted magnetic III-V and II-VI for spintronics employment. [12][13][14][15][16][17][18][19][20][21][22][23] The manganese ion Mn +3 has a 3d 4 electronic configuration, while the configuration of the Mn +4 ion has 3d 3 . Due to a strong Hund magnetic coupling (J H ) between the spin moments carried by the electrons of each orbital (J H ≈ 2-3 eV), the manganese ions are in a high spin configuration, and for its magnetic properties, Manganese is the most favorable element as a dopant in semiconductors.…”

Section: Introductionmentioning

confidence: 99%

First‐Principles Calculations to Investigate Electronic, Elastic, Magnetic, and Optical Properties for B1, B2, and B3 Phase for Sr_0.875Mn_0.125O with and Without Relaxation Structure

Kerbouche,

Mebrek,

Zemouli

et al. 2023

Cryst. Res. Technol.

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In this work, the structural, electronic, elastic, optical, and magnetic properties for the B1, B2, and B3 phases of Sr0.875Mn0.125O with relaxed structure (RS) and unrelaxed structure (URS) are investigated. The investigations are accomplished by the adoption of first‐principle methods established on spin‐polarized density functional theory, based on the full‐potential linearized augmented plane wave method as implemented in the WIEN2k code, where the electronic exchange‐correlation potential is studied by the Perdew–Burke–Ernzerhof generalized gradient approximation (GGA‐PBEsol) and the revised TB‐mBJ rapprochement. The negative formation energy and elastic constant that are acquired indicate the thermodynamical and mechanical stability of all these structures. The ternary Sr0.875Mn0.125O alloys for all structures show half‐metallic ferromagnetic behavior with a spin polarization of 100 % at the Fermi level, except the B2 phase without unrelaxed structure (URS). The total magnetic moments are 5 µB for all compounds and the interaction is ferromagnetic between Mn─Sr and Mn─O sites. Optical properties such as refractive index and the optical reflectivity for these alloys are computed and discussed. These materials are half‐metallic ferromagnets, and they can be desirable applicants for spintronics implementations and ultraviolet spectra.

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“…They found that the (Sr 0.80 TM 0.2 0O) preserves the ferromagnetism in this structure by using a double exchange mechanism. [ 14 ] Saadi Berri et al., [ 15 ] investigated a specific combination of Mn and Cr while doping SrO using the GGA+U and LSDA+U approximations. In this study, they consider a double doping Sr 1‐ x ( Mn, Cr) x O and indicate that Sr 1‐ x (Mn, Cr) x O system for x = 0.25 and 0.75 has a half‐metallic band structure form with 100% spin polarization at the Fermi level.…”

Section: Introductionmentioning

confidence: 99%

Structural, Elastic, Electronic, and Magnetic Properties of Interstitial V‐Doped SrO (SrV_xO): FP‐LAPW Method

Benziadi

Berber

Mebrek

et al. 2021

Crystal Research and Technology

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In order to unveil the effect of interstitial V‐doped SrO compound an ab initio calculation is carried out within the FP‐LAPW+lo method. To do this task, the modified GGA‐PBEsol potential is employed to predict structural, electronic, and magnetic properties of two alloys, SrV0.125O and SrV0.25O. The lattice parameters are found in good agreement with the existing theoretical and experimental data. The calculation shows both SrV0.125O and SrV0.25O alloys are energetically and mechanically stable. The interstitial doping changes the ionic nature of the SrO compound in half‐metallic ferromagnetic comportment one, with a spin polarization of 100% at the Fermi level. Magnetic properties are also predicted. After a deep analysis, the low magnetic moment is attributed to the strong hybridization of O‐p‐V‐d orbitals.

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Ab initio study of electronic structure and magnetic properties in ferromagnetic Sr1−x(Mn, Cr)xO alloys

Cited by 19 publications

References 29 publications

DFT based investigation of the structural, magnetic, electronic, and half-metallic properties of solid In1-xTixSb solutions

DFT based investigation of the structural, magnetic, electronic, and half-metallic properties of solid In1-xTixSb solutions

First‐Principles Calculations to Investigate Electronic, Elastic, Magnetic, and Optical Properties for B1, B2, and B3 Phase for Sr_0.875Mn_0.125O with and Without Relaxation Structure

Structural, Elastic, Electronic, and Magnetic Properties of Interstitial V‐Doped SrO (SrV_xO): FP‐LAPW Method

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Ab initio study of electronic structure and magnetic properties in ferromagnetic Sr1−x(Mn, Cr)xO alloys

Cited by 19 publications

References 29 publications

DFT based investigation of the structural, magnetic, electronic, and half-metallic properties of solid In1-xTixSb solutions

DFT based investigation of the structural, magnetic, electronic, and half-metallic properties of solid In1-xTixSb solutions

First‐Principles Calculations to Investigate Electronic, Elastic, Magnetic, and Optical Properties for B1, B2, and B3 Phase for Sr0.875Mn0.125O with and Without Relaxation Structure

Structural, Elastic, Electronic, and Magnetic Properties of Interstitial V‐Doped SrO (SrVxO): FP‐LAPW Method

Contact Info

Product

Resources

About

First‐Principles Calculations to Investigate Electronic, Elastic, Magnetic, and Optical Properties for B1, B2, and B3 Phase for Sr_0.875Mn_0.125O with and Without Relaxation Structure

Structural, Elastic, Electronic, and Magnetic Properties of Interstitial V‐Doped SrO (SrV_xO): FP‐LAPW Method