The thermal and mechanical properties of Li-based Half Heusler alloys LiAlZ(Z = Si, Ge) using Quasi-Harmonic Approach

Toual, Y.; Mouchou, S.; Azouaoui, A.; Maouhoubi, A.; Hourmatallah, A.; Bouslykhane, K.; Benzakour, N.

doi:10.1016/j.cocom.2023.e00794

Cited by 8 publications

(2 citation statements)

References 37 publications

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“…Therefore, CuFeS 2 is found to exhibit an AFM metallic nature in its ground state, which is in agreement with earlier experimental [33] and DFT results [34][35][36]. The same phenomenon is observed in CuFeSe 2 and AgFeY 2 compounds, where the spin states of Fe atoms are antiparallel (Fe↑, Fe↓) to each other, transforming AFeY 2 (A = Cu, Ag; Y = S, Se) into AFM.…”

Section: Compoundssupporting

confidence: 89%

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Unlocking the Magnetic and Half-Metallic Properties of AMY₂ (A = Cu, Ag; M = Sc, Ti, V, Cr, Mn, Fe; Y = S, Se) Compounds in Chalcopyrite Structure: An Ab Initio Study for Spintronics Applications

Vijayalakshmi,

Ramachandran,

Jaiganesh

et al. 2024

Advances in Condensed Matter Physics

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We present an investigation into the magnetism exhibited by AMY2 compounds characterized by a chalcopyrite structure, where A can be Cu or Ag, M can be Sc, Ti, V, Cr, Mn, or Fe, and Y can be either S or Se. By substituting M atoms at the Ga position of AGaY2 compounds, the magnetic properties were calculated using the full potential linearized augmented plane wave method under the generalized gradient approximation and local spin density approximation with the WIEN2K code. The obtained spin-polarized results confirmed the presence of ferromagnetic and half-metallic (HM) properties in AMY2 compounds (A = Cu, Ag; M = Ti, V, Cr, Mn; Y = S, Se), wherein the HM property is preserved through p-d hybridization of p states of Y (S, Se) atoms with d (t2g) states of M (M = Ti, V, Cr, Mn) atoms, and minimal contribution of −s states of A (A = Cu, Ag) atoms. The total magnetic moments for AMY2 compounds were calculated as 1.00, 2.00, 3.00, and 4.00 µB/f.u. for M = Ti, V, Cr, Mn, respectively. For AFeY2 compounds (A = Cu, Ag; Y = S, Se), electronic band structures for both up spin and down spin states were identical, suggesting antiferromagnetic behavior at equilibrium, while AScY2 compounds (A = Cu, Ag; Y = S, Se) exhibited nonmagnetic properties at equilibrium. Overall, the accurate HM properties of AMY2 materials suggest promising prospects for their utilization in spintronics and magnetic storage device applications.

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Section: Compoundssupporting

confidence: 89%

“…Materials possessing half-metallic ferromagnetic (HMF) properties have garnered substantial interest in the realm of spintronic applications [1][2][3][4]. Initially, the focus was on transition metal (TM) doped binary systems like InAs, GaAs, ZnO, and GaN [5][6][7][8], owing to their predicted high Curie temperature (T C ≥ 300 K).…”

Section: Introductionmentioning

confidence: 99%

Unlocking the Magnetic and Half-Metallic Properties of AMY₂ (A = Cu, Ag; M = Sc, Ti, V, Cr, Mn, Fe; Y = S, Se) Compounds in Chalcopyrite Structure: An Ab Initio Study for Spintronics Applications

Vijayalakshmi,

Ramachandran,

Jaiganesh

et al. 2024

Advances in Condensed Matter Physics

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Spin-oriented magnetic phase, pressure-dependent elastic calculations, and band gap predictions of VPd2Br4 spinel

Özdemir

2023

Indian J Phys

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Study of thermoelectric, electronic, thermo-elastic and thermodynamic properties of LiYN (Y = Mg and Ca) half Heusler semiconductors at high-temperature

et al. 2023

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The thermal and mechanical properties of Li-based Half Heusler alloys LiAlZ(Z = Si, Ge) using Quasi-Harmonic Approach

Cited by 8 publications

References 37 publications

Unlocking the Magnetic and Half-Metallic Properties of AMY₂ (A = Cu, Ag; M = Sc, Ti, V, Cr, Mn, Fe; Y = S, Se) Compounds in Chalcopyrite Structure: An Ab Initio Study for Spintronics Applications

Unlocking the Magnetic and Half-Metallic Properties of AMY₂ (A = Cu, Ag; M = Sc, Ti, V, Cr, Mn, Fe; Y = S, Se) Compounds in Chalcopyrite Structure: An Ab Initio Study for Spintronics Applications

Spin-oriented magnetic phase, pressure-dependent elastic calculations, and band gap predictions of VPd2Br4 spinel

Study of thermoelectric, electronic, thermo-elastic and thermodynamic properties of LiYN (Y = Mg and Ca) half Heusler semiconductors at high-temperature

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The thermal and mechanical properties of Li-based Half Heusler alloys LiAlZ(Z = Si, Ge) using Quasi-Harmonic Approach

Cited by 8 publications

References 37 publications

Unlocking the Magnetic and Half-Metallic Properties of AMY2 (A = Cu, Ag; M = Sc, Ti, V, Cr, Mn, Fe; Y = S, Se) Compounds in Chalcopyrite Structure: An Ab Initio Study for Spintronics Applications

Unlocking the Magnetic and Half-Metallic Properties of AMY2 (A = Cu, Ag; M = Sc, Ti, V, Cr, Mn, Fe; Y = S, Se) Compounds in Chalcopyrite Structure: An Ab Initio Study for Spintronics Applications

Spin-oriented magnetic phase, pressure-dependent elastic calculations, and band gap predictions of VPd2Br4 spinel

Study of thermoelectric, electronic, thermo-elastic and thermodynamic properties of LiYN (Y = Mg and Ca) half Heusler semiconductors at high-temperature

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Unlocking the Magnetic and Half-Metallic Properties of AMY₂ (A = Cu, Ag; M = Sc, Ti, V, Cr, Mn, Fe; Y = S, Se) Compounds in Chalcopyrite Structure: An Ab Initio Study for Spintronics Applications

Unlocking the Magnetic and Half-Metallic Properties of AMY₂ (A = Cu, Ag; M = Sc, Ti, V, Cr, Mn, Fe; Y = S, Se) Compounds in Chalcopyrite Structure: An Ab Initio Study for Spintronics Applications