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

Doumi, Bendouma; Mokaddem, Allel; Temimi, L.; Beldjoudi, N.; Elkeurti, Mohammed; Dahmane, F.; Sayede, Adlane; Tadjer, A.; Ishak-Boushaki, Mustapha

doi:10.1140/epjb/e2015-50746-9

Cited by 47 publications

(28 citation statements)

References 51 publications

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“…Also, these parameters are better than the theoretical values [11,16,[30][31][32] calculated with generalised gradient approximation of Perdew-Burke-Ernzerhof (GGA-PBE) [33] and the local density approximation (LDA) [34] with respect to the experimental values, meaning that the GGA-WC [21] provides good results for the structural parameters. The performance of GGA-WC potential compared to other approximations for determining structural properties results from the fourth order of expansion of its gradient of exchange and correlation functional [21,[35][36][37]. Table 2 summarise the values of direct band gap E XX of BaO, HMF gap GHMF and HM gap GHM of minority-spin bands of Ba0.875Ti0.125O with other theoretical [11,16,30,38,39] and experimental [40][41][42] values.…”

Section: Structural Propertiesmentioning

confidence: 99%

Characterization of Electronic Properties, Exchange Splitting and Ferromagnetic Arrangement in New Ti-Doped BaO

Hachemaoui¹,

Meskine²,

Mokaddem³

et al. 2020

Preprint

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We have studied the electronic structures, ferromagnetic properties, half-metallicity and exchange splitting in BaO doped with titanium such as Ba1-xTixO at concentration x = 0.125. The structural parameters of BaO and Ba0.875Ti0.125O compounds are calculated with generalised gradient approximation of Wu and Cohen, while their electronic structures, accurate band gaps and magnetic properties are evaluated by the use of the Tran-Blaha-modified Becke-Johnson potential. The changes of lattice parameter and bulk modulus of Ba0.875Ti0.125O are discussed with respect to the BaO. We have found that the Ba0.875Ti0.125O has a wide half-metallic ferromagnetic gap of 2.701 eV and a half-metallic gap of 0.803 eV with integral Bohr magneton of 2 μB, where its ferromagnetic state is characterised by the main contribution of the direct exchange splitting. Therefore, the Ba0.875Ti0.125O is true half-metallic ferromagnet with spin polarisation of 100 % and appears to be promising material for spintronics applications.

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Section: Structural Propertiesmentioning

confidence: 99%

Characterization of Electronic Properties, Exchange Splitting and Ferromagnetic Arrangement in New Ti-Doped BaO

Hachemaoui¹,

Meskine²,

Mokaddem³

et al. 2020

Preprint

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“…(1) The thermodynamic stability for the synthesis of the alloys is determined by the energy of formation [21,22]. In order to obtain the phase stability of the In 0.75 Mn 0.25 Sb, In 0.50 Mn 0.50 Sb, In 0.25 Mn 0.75 Sb structures, we computed the formation energies using the following formula [23,24]:…”

Section: Stability and Structural Propertiesmentioning

confidence: 99%

First-Principles Calculations of the Structural, Electronic and Magnetic Properties of Mn-Doped InSb by Using mBJ Approximation for Spintronic Application

et al. 2019

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In this work, we have used the first-principle calculations approach based on spin-polarized density functional theory, and predicted the half-metallic behavior of In1−xMnxSb alloys (x = 0.25, 0.50, 0.75). The structural, electronic and magnetic properties of these ternary cubic crystals have been investigated. The electronic exchangecorrelation energy has been characterized by the generalized gradient approximation with the WC functional improved by the Tran-Blaha modified Becke-Johnson exchange potential approximation. The calculated formation energy indicates that In1−xMnxSb compounds (at all compositions) are thermodynamically stable, and can be synthesized. Our calculated structural parameters are in good accordance with the available theoretical and experimental data. The ternary alloys In1−xMnxSb are half-metallic ferromagnets with a spin polarization at the Fermi level of 100%. Our investigation shows an antiferromagnetic interaction between Mn-Sb and Mn-In, the total magnetic moment is equal to 4.00 µB for all studied structures. These materials are half-metallic ferromagnets, and thus may be potential candidates for spintronics applications.

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“…They are mostly referred to spin transport electron technology due to the high Curie temperatures (Tc) [6] and usually exhibit the half metallic ferromagnetic (HMF) demeanor [7].…”

Section: -Introductionmentioning

confidence: 99%

Theoretical Investigation of Structural, Electronic Properties and Half-Metallic Ferromagnetism in Ca1−xTixS ternary alloys

Ziati

Ez‐Zahraouy

2021

J Supercond Nov Magn

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In this research paper, we investigated the structural, electronic, and magnetic features of titanium atom substituting calcium atom in rock-salt structure of CaS to explore the new dilute magnetic semiconductor compounds Ca 1−x Ti x S. The calculations are carried out using the full potential-linearized augmented plane wave (FP-LAPW) method based on spin-polarized density functional theory (SP-DFT), implemented in WIEN2k code. The exchange and correlation potential are described by the generalized gradient approximation (PBE-GGA) and Tran-Balaha modified Becke-Johnson exchange potential (TB − mBJ). The stability of Ca 1−x Ti x S ternary alloys in ferromagnetic state is provided by the total energy released from the optimized structures and defect formation energies. The classical model of Heisenberg is employed to estimate Curie temperature of these compounds. It is found that the room temperature ferromagnetism achieved at low concentrations. The studied materials exhibit halfmetallic ferromagnetic demeanor. The half metallic gaps (GHM) are the extremely significant factors to consider for spintronic applications. The insertion of impurity significantly decreased the value of GHM due the broadening of Ti − 3d states in the gap of the minority spin. Furthermore, to evaluate the effects of the exchange splitting process, the p − d exchange splitting ΔE C , ΔE v and the exchange constants N 0⍺ , N 0β are predicted.

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

Cited by 47 publications

References 51 publications

Characterization of Electronic Properties, Exchange Splitting and Ferromagnetic Arrangement in New Ti-Doped BaO

Characterization of Electronic Properties, Exchange Splitting and Ferromagnetic Arrangement in New Ti-Doped BaO

First-Principles Calculations of the Structural, Electronic and Magnetic Properties of Mn-Doped InSb by Using mBJ Approximation for Spintronic Application

Theoretical Investigation of Structural, Electronic Properties and Half-Metallic Ferromagnetism in Ca1−xTixS ternary alloys

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