Spin Gapless Semiconductor Behavior in d<sup>∘</sup>-d Half-Heusler CrSbSr: Potential Candidate for Spintronic Application

Saib, Hanane; Dergal, Samiha; Rached, H.; Dergal, M.

doi:10.1142/s2010324720500253

Cited by 26 publications

(5 citation statements)

References 19 publications

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“…The formation energy is the best parameter to find out the stability of the compounds. In this regard; we have determined the formation energy using the following Equation [28]:

E_{f}^{RhZrTiAl} = E_{Tot}^{RhZrTiAl} - ((), E_{Rh}^{bulk} + E_{Zr}^{bulk} + E_{Ti}^{bulk} + E_{Al}^{bulk}),

where,

E_{Tot}^{RhZrTiAl}

is the equilibrium total energy of RhZrTiAl compound,

E_{Rh}^{bulk}, E_{Zr}^{bulk}, E_{Ti}^{bulk}, and E_{Al}^{bulk}

are the total energies of Rh, Zr, Ti, and Al elements in their bulk states. The measured values of the formation energy are depicted in Table 1.…”

Section: Resultsmentioning

confidence: 99%

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Prediction of a new quaternary Heusler alloy within a good electrical response at high temperature for spintronics applications: DFT calculations

Rached

2021

Int J of Quantum Chemistry

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Lately, the Heusler alloys have been gained an enormous technological attention due to their half‐metallic ferromagnets (HMFs) behavior making them technologically promising for spintronics devices. Herein, we have investigated by means of the linearized augmented plane wave method within full potential for determining several physical properties of the new hypothetical Ti‐based quaternary Heusler alloy RhZrTiAl. The ground‐state properties and magnetic stability revealed that the compound was ferromagnetic material and crystallizes in Type I structure. The formation energy and transition pressure from stable to metastable phase were determined meticulously and revealed that the studied compound, has a stable structure at high pressure, could be synthesized experimentally. The elastic constants and the related mechanical properties were investigated and divulged that this compound was stable against any elastic deformations, which classified it as an anisotropic ductile material. The HMF behavior, with the presence of the strong p‐d hybridization, has been strongly confirmed from the magneto‐electronic calculations. Furthermore, the thermoelectric response was evaluated and categorized the investigated compound as a good thermoelectric material due to the high figure of merit, large Seebeck coefficient and low electronic part of thermal conductivity. The curve of DOS as a function of temperature divulged that the half metallic behavior was conserved at high temperature. The present detailed study made this compound as a potential candidate for spintronics thermoelectric devices.

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“…The formation energy is the best parameter to find out the stability of the compounds. In this regard; we have determined the formation energy using the following Equation [28]:

E_{f}^{RhZrTiAl} = E_{Tot}^{RhZrTiAl} - ((), E_{Rh}^{bulk} + E_{Zr}^{bulk} + E_{Ti}^{bulk} + E_{Al}^{bulk}),

where,

E_{Tot}^{RhZrTiAl}

is the equilibrium total energy of RhZrTiAl compound,

E_{Rh}^{bulk}, E_{Zr}^{bulk}, E_{Ti}^{bulk}, and E_{Al}^{bulk}

are the total energies of Rh, Zr, Ti, and Al elements in their bulk states. The measured values of the formation energy are depicted in Table 1.…”

Section: Resultsmentioning

confidence: 99%

“…The formation energy is the best parameter to find out the stability of the compounds. In this regard; we have determined the formation energy using the following Equation [28]:…”

Section: The Ground-state Properties and Phases Stabilitymentioning

confidence: 99%

Prediction of a new quaternary Heusler alloy within a good electrical response at high temperature for spintronics applications: DFT calculations

Rached

2021

Int J of Quantum Chemistry

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“…The HHs are promise candidates for spintronic applications because they have a 'high curie temperature (T C )', easy fabrication, tunable electronic character, and a lattice structure well matched to conventional semiconductors [13][14][15], they have excellent electrical and mechanical properties, thermal stability and easy band gap tuning (0-4 eV) with just changing the chemical composition, that makes them promising candidates for solar cell applications, data storage and topological insulators [16][17][18][19][20][21]. Therefore, they are utilized in magnetic spin transfer torque [22], giant magnetoresistance (GMR) devices [23,24], tunnel junctions [25] and spin-based transistors [26].…”

Section: Introductionmentioning

confidence: 99%

Effect of Be and P doping on the electron density, electrical and optoelectronic conduct of half-Heusler LiMgN within ab initio scheme

Ziat¹,

Zarhri²,

Belkhanchi³

et al. 2022

Phys. Scr.

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The effect of (Be- and P-) dopant has been investigated on the electronic structure and optoelectronic properties of LiMgN alloy, where the (Be and P) amount is 6.25%. The LiMgN alloy has an XYZ form which is crystallized in the F4 ̅3m (N° 216) space group. The “X and Y” are being substituted by Be and Z is substituted by P. The present investigation is carried out within the Wien2K package inside the TB-mBJ approximation. The present findings show that the Burstein–Moss (BM) shift is observed when Be is being in the Li position, and the Fermi level lies inside the CB. The “apparent band gap” of Be doped LiMgN semiconductor is increased as the absorption edge is pushed to higher energies as a result of some states close to the CB being populated. This conduct is significant, as it gives a chance to get different optical characteristics for the same material and the “apparent band gap” is equal to the actual band gap plus Burstein–Moss (BM) shift. The transmittance T(%) of Be element in the Y site is 76%. For the P doped LiMgN, the transmittance is 73 %.

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“…contribute to thermal conductivity. Optimizing ZT is a challenging task as the parameters that define ZT are interdependent and have inverse relationships with each other [12][13][14][15][16][17]. Finding novel compounds with high ZT values is difficult since each of these factorselectrical structure, charge carrier concentration, and crystalline structure-has a significant impact on the others [18,19].…”

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confidence: 99%

Exploring structural, optoelectronic, and thermoelectric properties of SrCaGe and SrCaSn half Heusler compounds

Bahara,

Al‐Qaisi,

Akila

et al. 2024

Int J of Quantum Chemistry

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Making products that are affordable, environmentally friendly, and energy‐efficient is the main objective of modern production. The objective of this research is to discover compounds that meet these parameters. The full‐potential, linearized augmented plane wave program (FP LAPW) offered by Wien2K was used to examine the structural, optical, electrical, and transport aspects of SrCaGe and SrCaSn Half‐Heusler (HHs) compounds. Generalized gradient approximation (GGA) was considered for the structural optimization and computation of elastic properties signifies inherent ductility and mechanical stability of the examined SrCaGe and SrCaSn compounds. Additionally, both materials were found to possess a direct bandgap and exhibit semiconducting behavior. The bandgap magnitudes obtained utilizing the modified Becke‐Johnson (mBJ) approximation are 0.78 and 0.52 eV for SrCaGe and SrCaSn, respectively. According to their optical characteristics, SrCaGe and SrCaSn show potential for application in optoelectronic components. Furthermore, the transport properties are evaluated by BoltzTrap program, revealing that both SrCaGe and SrCaSn exhibit figures of merit (ZT) values nearly equal to one at room temperature. This suggests their potential use in creating thermoelectric devices with highly efficient performance. The simulation study demonstrates the promising attributes of SrCaGe and SrCaSn HHs materials, positioning them as viable candidates for various applications, aligned with the goals of sustainable and efficient manufacturing.

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Spin Gapless Semiconductor Behavior in d^∘-d Half-Heusler CrSbSr: Potential Candidate for Spintronic Application

Cited by 26 publications

References 19 publications

Prediction of a new quaternary Heusler alloy within a good electrical response at high temperature for spintronics applications: DFT calculations

Prediction of a new quaternary Heusler alloy within a good electrical response at high temperature for spintronics applications: DFT calculations

Effect of Be and P doping on the electron density, electrical and optoelectronic conduct of half-Heusler LiMgN within ab initio scheme

Exploring structural, optoelectronic, and thermoelectric properties of SrCaGe and SrCaSn half Heusler compounds

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Spin Gapless Semiconductor Behavior in d∘-d Half-Heusler CrSbSr: Potential Candidate for Spintronic Application

Cited by 26 publications

References 19 publications

Prediction of a new quaternary Heusler alloy within a good electrical response at high temperature for spintronics applications: DFT calculations

Prediction of a new quaternary Heusler alloy within a good electrical response at high temperature for spintronics applications: DFT calculations

Effect of Be and P doping on the electron density, electrical and optoelectronic conduct of half-Heusler LiMgN within ab initio scheme

Exploring structural, optoelectronic, and thermoelectric properties of SrCaGe and SrCaSn half Heusler compounds

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Spin Gapless Semiconductor Behavior in d^∘-d Half-Heusler CrSbSr: Potential Candidate for Spintronic Application