Insight into the structural, elastic, electronic, thermoelectric, thermodynamic and optical properties of MRhSb (M = Ti, Zr, Hf) half-Heuslers from ab initio calculations

Benzoudji, Fethi; Abid, O. Miloud; Seddik, T.; Yakoubi, A.; Khenata, R.; Meradji, H.; Uğur, G.; Uğur, Ş.; Ocak, Hamza Yaşar

doi:10.1016/j.cjph.2019.04.009

Cited by 24 publications

(7 citation statements)

References 39 publications

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“…The magnetic moments are artificially more rigid, and critical temperatures are overestimated due to the spin fluctuations and rough estimations. Bai et al [22] b Benzoudji et al [23] F I G U R E 3 Lattice parameter vs pressure of FeCrTe and FeCrSe…”

Section: F I G U R E 2 Primitive Cell Of a Fecrte And B Fecrsementioning

confidence: 99%

“…The Debye temperature can be predicted in terms of the average sound velocity, [47] as shown in Equation 4. Bai et al [22] b Benzoudji et al [23] T A B L E 3 The computed elastic constants C ij , bulk modulus B, shear modulus G, Young's modulus Y, Poisson's ratio ν, and B/G ratio of FeCrTe at 0 to 50 GPa pressure where h is the Planck's constant, k B is the Boltzmann constant, n is the number of atoms per formula unit, N A is Avogadro's number, M is the molecular weight, ρ is the density, and ν m is the average sound velocity. For polycrystalline materials, the average sound velocity can be investigated using Equation (5).…”

Section: Thermal Propertiesmentioning

confidence: 99%

“…Ab initio calculations are widely used to investigate the half-metallic and magnetic properties of half-Heusler alloys. [19][20][21][22][23] The electronic and magnetic properties of FeCrTe [24] half-Heusler alloy has been computed using ab initio DFT calculations. The generalized gradient approximation (GGA) and local density approximation (LDA) showed that the FeCrTe alloy is half-metallic with a band gap of 0.97 eV and half-metallic gap of 0.40 eV.…”

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confidence: 99%

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Half‐metallicity, magnetism, mechanical, thermal, and phonon properties of FeCrTe and FeCrSe half‐Heusler alloys under pressure

Paudel

Kaphle

Batouche

et al. 2020

Int J of Quantum Chemistry

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The half-metallicity of Heusler alloys is quite sensitive to high pressure and disorder. To understand this phenomenon better, we systematically studied the half-metallic nature, magnetism, phonon, and thermomechanical properties of FeCrTe and FeCrSe Heusler alloys under high pressure using ab initio calculations based on density functional theory. The ground-state lattice constants for FeCrTe and FeCrSe alloys are 5.93 and 5.57 Å, respectively, consistent with available theoretical results. Formation energy, cohesive energy, elastic constants, and phonon dispersion confirmed that both compounds are thermodynamically and mechanically stable. The FeCrTe and FeCrSe alloys showed a half-metallic character with a band gap of 0.68 and 0.58 eV at 0 GPa pressure, respectively, and magnetic moments of 2.01 μ B for both alloys, using generalized gradient approximation (GGA) approximation. FeCrTe alloy changes from metallic to half-metallic above 30 GPa pressure using GGA + U. The elastic properties were scrutinized, and it was found that, at 0 GPa pressure, FeCrTe is ductile, and FeCrSe is brittle. Under pressure, FeCrSe becomes brittle above 10 GPa pressure. Average sound velocity V m , Debye temperature Ɵ D , and heat capacity C V were predicted under pressure. These outcomes will improve the integration of Fe-based half-Heusler alloys in spintronic devices.

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Section: F I G U R E 2 Primitive Cell Of a Fecrte And B Fecrsementioning

confidence: 99%

Section: Thermal Propertiesmentioning

confidence: 99%

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confidence: 99%

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Half‐metallicity, magnetism, mechanical, thermal, and phonon properties of FeCrTe and FeCrSe half‐Heusler alloys under pressure

Paudel

Kaphle

Batouche

et al. 2020

Int J of Quantum Chemistry

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“…The half-Heusler XYZ alloys can be considered as compounds composed of two parts, a covalent part and an ionic part. The X and Y atoms have a distinct cationic character, while Z can be considered as the anionic equivalent [12,13]. Due to the progress in spintronics, half-Heusler compounds have been the subject of numerous studies, motivated by their importance in this field of application [14][15][16].…”

Section: Introductionmentioning

confidence: 99%

Structural, electronic and optical properties of the Half-Heusler MgYGa alloy Via DFT calculations

Hocine,

Youcef,

Nabil

et al. 2024

Rev. Mex. Fís.

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Ab initio calculation of the structural, electronic and optical properties of half-Heusler MgYGa alloy are reported using the FP-LAPW approach of the Density Functional Theory. Generalized Gradient Approximation was used as the exchange and correlation potential for investigating these properties. Structural properties of MgYGa alloy, such as the lattice constants, bulk modulus and pressure derivative of the bulk module have been studied. Electronic properties were investigated by calculating and analyzing the electronic band structure, partial and total density of states graphs for the MgYGa compound. We have found that MgYGa compound has a metallic character. The investigation of optical properties indicates a great interaction between the compound and the incident light.

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“…Many theoritical [3,4,5] and experimental [6,7] studies on the transport properties of HH compounds have been recently published. Among these works Ma et al [8] who by using DFT calculation they were be able to predict the structural, magnetic and electronic properties of of CoVX (X = Ge et Si) compounds.…”

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confidence: 99%

Study of Structural, Elastic, Thermal and Transport Properties of Ternary X(X=Co, Rh and Ir)MnAs Obtained by DFT

Kadri

Tourab

Berkani

et al. 2022

EEJP

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The Density Functional Theory (DFT) with an approximation of generalised gradient is used for the study of elastic, thermodynamic and transport properties and for that of structural stability of ternary Half-Heuslers compounds X(X=Co, Rh and Ir)MnAs. This first predictive study of this compounds determines the mechanical properties such that the compression, shearing, Young modulla and Poisson coefficient without omitting the checking parameters of the nature of these compounds such that hardness, Zener anisotropic facto rand Cauchy pressure. The Pugh ratio and Poisson coefficient have allowed the identification of ductile nature of these compounds. The speed of sound and Debye temperature of these compounds has also been estimated from the elastic constants. The thermodynamic properties have been calculated as well for a pressure interval from zero to 25 GPa. The effect of chemical potential variation on Seebeck coefficient, electric, thermal and electronic conductivities, the power and merit factors have also been studied for different temperatures (300, 600, 900°K), so that these alloys can be better potential candidates for thermoelectric applications.

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Insight into the structural, elastic, electronic, thermoelectric, thermodynamic and optical properties of MRhSb (M = Ti, Zr, Hf) half-Heuslers from ab initio calculations

Cited by 24 publications

References 39 publications

Half‐metallicity, magnetism, mechanical, thermal, and phonon properties of FeCrTe and FeCrSe half‐Heusler alloys under pressure

Half‐metallicity, magnetism, mechanical, thermal, and phonon properties of FeCrTe and FeCrSe half‐Heusler alloys under pressure

Structural, electronic and optical properties of the Half-Heusler MgYGa alloy Via DFT calculations

Study of Structural, Elastic, Thermal and Transport Properties of Ternary X(X=Co, Rh and Ir)MnAs Obtained by DFT

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Insight into the structural, elastic, electronic, thermoelectric, thermodynamic and optical properties of MRhSb (M = Ti, Zr, Hf) half-Heuslers from ab initio calculations

Cited by 24 publications

References 39 publications

Half‐metallicity, magnetism, mechanical, thermal, and phonon properties of FeCrTe and FeCrSe half‐Heusler alloys under pressure

Half‐metallicity, magnetism, mechanical, thermal, and phonon properties of FeCrTe and FeCrSe half‐Heusler alloys under pressure

Structural, electronic and optical properties of the Half-Heusler MgYGa alloy Via DFT calculations

Study of Structural, Elastic, Thermal and Transport Properties of Ternary X(X=Co, Rh and Ir)MnAs Obtained by DFT

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Insight into the structural, elastic, electronic, thermoelectric, thermodynamic and optical properties of MRhSb (M = Ti, Zr, Hf) half-Heuslers from ab initio calculations