The half metallic feature at high temperature of the novel half-Heusler alloys and their [100] oriented layered superlattices: A DFT investigations

Elahmar, M.H.; Rached, H.; Rached, D.

doi:10.1016/j.matchemphys.2021.124712

Cited by 47 publications

(12 citation statements)

References 37 publications

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“…The DFT has proven to be one of the most accurate theories for the calculation of the electronic structures of solids. [27][28][29][30] The A 2 ZrI 6 (A = Ga, In, Tl) are investigated by FP-LAPW method which is included in WIEN2K code. [31][32][33] First, the electronic structures are optimized by PBE-GGA approximation and computed the structural behavior.…”

Section: Methods Of Calculationsmentioning

confidence: 99%

Study of new inorganic double perovskites iodides A ₂ ZrI ₆ (A = Ga, In, Tl) for solar cells and renewable energy

Hakami

2022

Intl J of Energy Research

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Summary The vacancy‐ordered double perovskites are emerging candidates for solar cells and thermoelectric applications. Therefore, the A2ZrI6 (A = Ga, In, Tl) are systematically investigated for optical, electronics, and thermoelectric properties. The structural, and thermal stabilities are addressed by tolerance factor and formation energy. The energy band gaps ensure a direct band gap, which increases from 2.25 to 2.28 eV, and 2.37 eV by the substitution of Ga with In and Tl. The maximum absorption bands 477 to 335 nm, 471 to 400 nm, and 464 to 357 nm ensure the absorption in visible and ultraviolet regions for Ga2ZrI6, In2ZrI6 and Tl2ZrI6, respectively. Moreover, the thermoelectric characteristics are measured in the range of temperature (0 to 600 K) and chemical potential (−0.15 to 0.30 eV). The figure of merit has significant values at low and room temperatures which ensure the importance of studied materials for thermoelectric applications.

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Section: Methods Of Calculationsmentioning

confidence: 99%

Study of new inorganic double perovskites iodides A ₂ ZrI ₆ (A = Ga, In, Tl) for solar cells and renewable energy

Hakami

2022

Intl J of Energy Research

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“…DFT calculations provide an efficient approach to compute the properties of the materials before realizing their applications for experimental analysis. The DFT has proven to be one of the most accurate theories for the calculation of the electronic structure of solids [ 21 ]. Here, WEIN2K software, which works according to full potential linearized augmented plane wave (FP-LAPW) is incorporated for calculations [ 13 , 14 ].…”

Section: Methods Of Calculationsmentioning

confidence: 99%

Half Metallic Ferromagnetism and Transport Properties of Zinc Chalcogenides ZnX2Se4 (X = Ti, V, Cr) for Spintronic Applications

et al. 2021

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In ferromagnetic semiconductors, the coupling of magnetic ordering with semiconductor character accelerates the quantum computing. The structural stability, Curie temperature (Tc), spin polarization, half magnetic ferromagnetism and transport properties of ZnX2Se4 (X = Ti, V, Cr) chalcogenides for spintronic and thermoelectric applications are studied here by density functional theory (DFT). The highest value of Tc is perceived for ZnCr2Se4. The band structures in both spin channels confirmed half metallic ferromagnetic behavior, which is approved by integer magnetic moments (2, 3, 4) μB of Ti, V and Cr based spinels. The HM behavior is further measured by computing crystal field energy ΔEcrystal, exchange energies Δx(d), Δx (pd) and exchange constants (Noα and Noβ). The thermoelectric properties are addressed in terms of electrical conductivity, thermal conductivity, Seebeck coefficient and power factor in within a temperature range 0–400 K. The positive Seebeck coefficient shows p-type character and the PF is highest for ZnTi2Se4 (1.2 × 1011 W/mK2) among studied compounds.

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“…In our case, we proceed to the stability calculation by calculating the formation energy E f (Ry)of each compound and we will confirm this stability with the mechanical properties. To estimate the formation energy E f of our compounds in their crystalline structures we use the following formula for the half Heusler and DHH compounds [13, 23]:

E_{f} goodbreak= E_{Tot} ((), Compound) - ((), {lE}_{Bulk}^{Ti} goodbreak+ m E_{Bulk}^{x = Pt, Ru} goodbreak+ n E_{Bulk}^{Sb})

E_{f} goodbreak= E_{Tot} ((), Compound) - ((), {lE}_{Bulk}^{Ti} goodbreak+ m E_{Bulk}^{Ru} goodbreak+ n E_{Bulk}^{Pt} goodbreak+ p E_{Bulk}^{Sb})

where E Tot is energy of solid, E Ti , E Ru , E Pt , and E Sb are in energies/unit formula of each element in their bulk forms. From Table 1, the negative values of energy formation confirm the energetic stability of our compounds in their phase‐stable.…”

Section: Resultsmentioning

confidence: 99%

Section: Stabilities and Elastic Constantsmentioning

confidence: 99%

“…Therefore, the structure atomic ordered and the empirical relationship from the mechanical properties are decisive to reduce the value of this parameter and to maintain the application of these materials in the thermoelectric field [11]. The structure atomic ordered can be performed by the substitution of isovalent elements between the ternary systems to form quaternary alloys [12], or by the formation of periodic layered superlattices of two materials along the growth direction [13] and finally like double perovskites by the aliovalent substitutions we obtain the double half‐Heusler (DHH) compounds (

X_{2} Y^{'} Y^{''} Z_{2}

vs.

italicXYZ

, where

Y'

and

Y ″

are aliovalent) [11]. Recently, the double half‐Heusler compounds were confirmed to have a significantly lower

κ_{L}

than traditional ternary half‐Heuslers for a large primitive unit cell ( N > 3) [11].…”

Section: Introductionmentioning

confidence: 99%

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A comprehensive computational investigations on the physical properties of TiXSb (X: Ru, Pt) half‐Heusler alloys and Ti₂RuPtSb₂ double half‐Heusler

Rached

Caid

Merabet

et al. 2021

Int J of Quantum Chemistry

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In this paper, we have investigated the structural, elastic, optoelectronic and thermoelectric properties of the new half-Heusler alloys TiXSb (X: Ru, Pt) and Ti 2 RuPtSb 2 double half-Heusler compound, using the full-potential linearized augmented plane wave method. Different approximations for the exchange-correlation functional were performed as generalized gradient approximation + Hubbard potential (GGA + U) and its combination with the modified Becke-Johnson potential. The negative values of the calculated formation energy indicate that these compounds are energetically stable. Both half Heusler alloys are halfmetallic ferromagnetic materials and exhibit an integer magnetic moment of Mt = 1.00 μ B .While, the Ti 2 RuPtSb 2 is a direct semiconductor at center symmetry. The calculations of optical properties revealed that Ti 2 RuPtSb 2 compound exhibits an excellent optical efficiency. The thermoelectric properties such as the Seebeck coefficient (S); electronic thermal conductivity (κ e /τ), power factor (PF), and figure of merit (ZT) have been studied and discussed in detail. Consequently, the investigated compounds were identified as candidate materials for high technological applications.

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The half metallic feature at high temperature of the novel half-Heusler alloys and their [100] oriented layered superlattices: A DFT investigations

Cited by 47 publications

References 37 publications

Study of new inorganic double perovskites iodides A ₂ ZrI ₆ (A = Ga, In, Tl) for solar cells and renewable energy

Study of new inorganic double perovskites iodides A ₂ ZrI ₆ (A = Ga, In, Tl) for solar cells and renewable energy

Half Metallic Ferromagnetism and Transport Properties of Zinc Chalcogenides ZnX2Se4 (X = Ti, V, Cr) for Spintronic Applications

A comprehensive computational investigations on the physical properties of TiXSb (X: Ru, Pt) half‐Heusler alloys and Ti₂RuPtSb₂ double half‐Heusler

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The half metallic feature at high temperature of the novel half-Heusler alloys and their [100] oriented layered superlattices: A DFT investigations

Cited by 47 publications

References 37 publications

Study of new inorganic double perovskites iodides A 2 ZrI 6 (A = Ga, In, Tl) for solar cells and renewable energy

Study of new inorganic double perovskites iodides A 2 ZrI 6 (A = Ga, In, Tl) for solar cells and renewable energy

Half Metallic Ferromagnetism and Transport Properties of Zinc Chalcogenides ZnX2Se4 (X = Ti, V, Cr) for Spintronic Applications

A comprehensive computational investigations on the physical properties of TiXSb (X: Ru, Pt) half‐Heusler alloys and Ti2RuPtSb2 double half‐Heusler

Contact Info

Product

Resources

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Study of new inorganic double perovskites iodides A ₂ ZrI ₆ (A = Ga, In, Tl) for solar cells and renewable energy

Study of new inorganic double perovskites iodides A ₂ ZrI ₆ (A = Ga, In, Tl) for solar cells and renewable energy

A comprehensive computational investigations on the physical properties of TiXSb (X: Ru, Pt) half‐Heusler alloys and Ti₂RuPtSb₂ double half‐Heusler