Ab Initio Full-Potential Study of the Structural, Electronic, and Magnetic Properties of the Cubic Sr0.75Ti0.25X (X = S, Se, and Te) Ternary Alloys

Hamidane, N.; Baaziz, H.; Ocak, Hamza Yaşar; Baddari, K.; Uğur, Ş.; Uğur, G.; Charifi, Z.

doi:10.1007/s10948-020-05527-w

Cited by 9 publications

(5 citation statements)

References 59 publications

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“…Along with this, it was predicted that these compounds exhibit half-metallic ferromagnetic demeanor [11]. Moreover, Hamidane et al [12,13] reported the half-metallic ferromagnetic properties of II-VI-semiconductor-based DMS compounds such as V-and Crdoped CaS using first-principle calculations, confirming the half-metallic ferromagnetism behavior in these compounds.…”

Section: Introductionmentioning

confidence: 81%

“…In particular, the appearance of half-metallic ferromagnetism in Ti-doped II-VI semiconductors such as Sr0.75Ti0.25X (X = S, Se, and Te) [13], make it a favorable system for spintronic devices. While studying structural and magneto-electronic performance of Ba1 − xCrxS, they discovered the half-metallic characteristic with ferromagnetic state of these compounds with better magnetoelectronic performances, which makes them appropriate materials for spin-injection applications [14].…”

Section: Introductionmentioning

confidence: 99%

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Electronic and Magnetic Properties of Cr and V Doped CaZ (Z = S, Se)

Kumar

Rani²,

AlShaikhi

2023

Crystals

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Using first-principle spin-density functional computations, the structural, magnetic, and electronic properties of the Cr- and V-doped diluted magnetic semiconductors Ca1-xCrxS and Ca1-xVxSe at x = 0.25 in the B1 (NaCl) phase are explored. Elastic constants and structural properties (lattice constants, bulk modulus, and its pressure derivative) were calculated and used to establish structure stability. Plots of the TDOS and PDOS of transition metal atom-doped CaZ at x = 0.25 and pure CaZ (Z = S, Se) are presented. Cr-doped CaZ (Z = S, Se) shows half-metallic character at x = 0.25 and is stable in ferromagnetic state, while that of V-doped CaZ compounds shows semiconductor behavior and is stable in antiferromagnetic state. Dispersion of phonons was also evaluated to check the global minima of energy in pure CaZ compounds. Curie temperature, magnetic moments, and exchange constants were also calculated for all doped systems. The current results are in excellent agreement with earlier research. Our current findings imply that CaZ doped with Cr/V (Z = S, Se) would make a promising option for spintronic applications.

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Section: Introductionmentioning

confidence: 81%

Section: Introductionmentioning

confidence: 99%

Electronic and Magnetic Properties of Cr and V Doped CaZ (Z = S, Se)

Kumar

Rani²,

AlShaikhi

2023

Crystals

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“…However, Kravtsova et al [23] and Saum et al [24] stated that the electronic band gap width of CaS binary compound around 3.5 eV and 5.38 eV, respectively, without describing its nature. On the other hand, the half-metallic ferromagnetic properties of II-VI semiconductors based DMS compounds were extensively studied using the first-principle calculations, such us V and Cr doped CaS reported by Hamidane et al [25][26], confirming the half-metallic ferromagnetism behavior in these compounds.…”

Section: -Introductionmentioning

confidence: 84%

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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“…In most cases, magnetic semiconductors have low Curie temperatures. Interest in DMSs was recently aroused by theoretical and experimental work on semiconductors [3][4][5][6][7][8][9][10][11][12][13][14][15][16][17][18][19]. DMS based on the transition element doped and on semiconductors has two important characteristics.…”

Section: Introductionmentioning

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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Ab Initio Full-Potential Study of the Structural, Electronic, and Magnetic Properties of the Cubic Sr0.75Ti0.25X (X = S, Se, and Te) Ternary Alloys

Cited by 9 publications

References 59 publications

Electronic and Magnetic Properties of Cr and V Doped CaZ (Z = S, Se)

Electronic and Magnetic Properties of Cr and V Doped CaZ (Z = S, Se)

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

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

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