First-principles calculations to investigate structural, electronic, magnetic, mechanical and thermodynamic properties of Half-Heusler alloy CoMnTe: Using GGA and GGA+U methods

Toual, Y.; Mouchou, S.; Azouaoui, A.; Harbi, A.; Moutaabbid, M.; Hourmatallah, A.; Bouslykhane, K.; Benzakour, N.

doi:10.1016/j.matchemphys.2023.128115

Cited by 11 publications

(5 citation statements)

References 75 publications

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“…The optical absorption coefficient α(ω) versus energy is shown in figure 10(e), which describes the light energy absorbed by a semiconductor [40,44]. From this figure the edge of absorption is observed to begin at 0.91 eV, 2.5 eV and 3.3 eV, for CsInZrI 6 , CsInZrBr 6 and CsInZrcl 6 , respectively, which are close to the electronic band gaps.…”

Section: Optical Propertiesmentioning

confidence: 89%

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Optoelectronic, thermoelectric and 3D-Elastic properties of lead-free inorganic perovskites CsInZrX₆ (I, Cl and Br) for optoelectronic and thermoelectric applications

Harbi,

Pingak,

Moutaabbid

2024

Phys. Scr.

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Halide perovskite materials have recently gained worldwide attention since they offer a new cost-effective way to generate renewable and green energy. In the current work, the structural, electrical, elastic, optical and thermoelectric properties of new perovskites CsInZrX6 (I, Cl and Br) were explored by density-functional theory (DFT). The results indicated that the computed lattice parameters agree really well with the current experimental and theoretical results. Moreover, the band structure profile strongly suggests that the compounds exhibit a semiconducting nature with a direct band gap. The analysis of their optical properties reveals that the perovskites possess a low reflectivity (below 23%) and a high optical absorption coefficient (106 cm-1). This is also supported by the evaluation of their calculated elastic constants and their related parameters in cubic structure which show that these compounds are brittle, mechanically stable and possess covalent bonds. On the other hand, in addition to exhibiting outstanding optoelectronic and mechanical characteristics, CsInZrCl6 also possesses dynamical stability, making it a promising candidate for application in various optoelectronic devices except for solar cells due to its relatively large bandgap. Furthermore, the BoltzTraP software was used to compute the materials’ thermoelectric properties, with the computed values of the figure of merit (ZT) for CsInZrBr6, CsInZrCl6 and CsInZrI6 being 0.76, 0.73 and 0.725, respectively. This is also a strong indication that these materials are potential for thermoelectric applications.

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Section: Optical Propertiesmentioning

confidence: 89%

“…In order to investigate the dynamic stability of the studied perovskites [44], we have performed a phonon study on their vibrational frequency. The computed phonon dispersion of the studied materials along high symmetry directions is displayed in figure 6.…”

Section: = -mentioning

confidence: 99%

Optoelectronic, thermoelectric and 3D-Elastic properties of lead-free inorganic perovskites CsInZrX₆ (I, Cl and Br) for optoelectronic and thermoelectric applications

Harbi,

Pingak,

Moutaabbid

2024

Phys. Scr.

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“…AGaY 2 (A = Cu, Ag; Y = S, Se) compounds crystallize in the chalcopyrite structure [4,25,26] with the space group I−42d, and their atomic positions can be described as A1 (0, 0, 0), A2 (0, 1/2, 1/2); Ga 1 (1/2, 1/2, 0); Ga 2 (1/2, 0, 1/4), Y1 (u, 1/4, 1/8); Y2 (u, 3/4, 1/8); Y3 (3/4, u, 7/8); Y4 (1/4, u, 7/8), comprising two molecules per unit cell. The internal parameter u determines the anion displacement and results in two unequal anion-cation bond lengths, with the anions being closer to one pair of cations than the other.…”

Section: Crystal Structure and Methodologymentioning

confidence: 99%

“…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%

“…As a result, research on TM-doped binary semiconductors has received significant attention in both theoretical and experimental aspects of spintronics [9][10][11]. However, despite exhibiting ferromagnetism (FM), binary FM semiconductors encounter challenges in practical spintronic applications due to the rapid loss of spin polarization through spin-flip scattering, attributed to the low solubility of magnetic ions in the binary substrates [4,5,12,13]. To address these limitations, the search for new HMF materials with compatibility with traditional semiconductors' structure and lattice matching has become imperative, opening possibilities for practical applications in spintronics when coated as thin films [14].…”

Section: Introductionmentioning

confidence: 99%

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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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Theoretical Investigation of Half-metallicity and Pressure-induced Half-metallic Band Gap in Half Heusler RuMnZ (Z = Si, Ge, Sn, P, As, Sb, Se, and Te) Alloys

Puthusseri,

Natesan

2023

J Supercond Nov Magn

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First-principles calculations to investigate structural, electronic, magnetic, mechanical and thermodynamic properties of Half-Heusler alloy CoMnTe: Using GGA and GGA+U methods

Cited by 11 publications

References 75 publications

Optoelectronic, thermoelectric and 3D-Elastic properties of lead-free inorganic perovskites CsInZrX₆ (I, Cl and Br) for optoelectronic and thermoelectric applications

Optoelectronic, thermoelectric and 3D-Elastic properties of lead-free inorganic perovskites CsInZrX₆ (I, Cl and Br) for optoelectronic and thermoelectric 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

Theoretical Investigation of Half-metallicity and Pressure-induced Half-metallic Band Gap in Half Heusler RuMnZ (Z = Si, Ge, Sn, P, As, Sb, Se, and Te) Alloys

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First-principles calculations to investigate structural, electronic, magnetic, mechanical and thermodynamic properties of Half-Heusler alloy CoMnTe: Using GGA and GGA+U methods

Cited by 11 publications

References 75 publications

Optoelectronic, thermoelectric and 3D-Elastic properties of lead-free inorganic perovskites CsInZrX6 (I, Cl and Br) for optoelectronic and thermoelectric applications

Optoelectronic, thermoelectric and 3D-Elastic properties of lead-free inorganic perovskites CsInZrX6 (I, Cl and Br) for optoelectronic and thermoelectric 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

Theoretical Investigation of Half-metallicity and Pressure-induced Half-metallic Band Gap in Half Heusler RuMnZ (Z = Si, Ge, Sn, P, As, Sb, Se, and Te) Alloys

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Optoelectronic, thermoelectric and 3D-Elastic properties of lead-free inorganic perovskites CsInZrX₆ (I, Cl and Br) for optoelectronic and thermoelectric applications

Optoelectronic, thermoelectric and 3D-Elastic properties of lead-free inorganic perovskites CsInZrX₆ (I, Cl and Br) for optoelectronic and thermoelectric 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