First-principles study of half-metallic properties in XVSi (X = Ti, Co) and their quaternary TiCoVSi and CoTiVSi compounds

Cheref, O.; Dahmane, F.; Benalia, S.; Rached, D.; Mokhtari, M.; Djoudi, L.; Merabet, M.; Bettahar, N.

doi:10.1016/j.cocom.2019.e00369

Cited by 10 publications

(3 citation statements)

References 47 publications

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“…The bulk modulus is used to measure the hardness of materials to volume variation by the applied hydrostatic pressure [47,48], while the shear modulus G represents the resistance to plastic deformation and gives the behavior of a material under a uniform pressure [47][48][49]. For a cubic crystal the bulk modulus B, the Voight-Reuss-Hill averaged shear modulus G, Poisson's ratio v, and Young's modulus are expressed as follows [35,36,38,[46][47][48][52][53][54].…”

Section: Elastic Properties and Mechanical Stabilitymentioning

confidence: 99%

A novel theoretical study of elastic and electronic properties of Os2YAl, (Y=Sc, Ti, V) Heusler Alloys

et al. 2022

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In this study, we have investigated the structural, electronic, and elastic properties of a new series of Os2YAl, (Y=Sc, Ti, V) alloys called "Full Heusler", based on the Wien2k code using the functional density theory (DFT). The exchange and correlation energy are evaluated as part of the LDA approximation. The results showed that Os2VAl was more stable and harder than Os2ScAl, and Os2TiAl. The electronic band structures and density of states (DOS) of the compounds indicate that they are metallic because there is no bandgap in these three materials these results have been shown by three approaches (LDA, TB-mBJ, and SOC). Near the Fermi level, the energy is mainly occupied by the Os-5d and Sc, Ti, V-3d electrons. According to the results of the second-order elastic constants, these compounds met Born's criteria for mechanical stability. The elastic properties indicate that our compounds are ductile, anisotropic, and rigid. All the calculations and the data were compared with the results obtained with different methods in terms of its mechanical and electronic behavior, Os2VAl was found to have better physical properties than Os2ScAl, and Os2TiAl.

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Section: Elastic Properties and Mechanical Stabilitymentioning

confidence: 99%

A novel theoretical study of elastic and electronic properties of Os2YAl, (Y=Sc, Ti, V) Heusler Alloys

et al. 2022

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“…NiMnSb half-Heusler is the rst half-metal ferromagnetic material discovered. 11 There have since been many experimental and theoretical studies carried out on Heusler materials, full-Heusler alloys such Mn 2 IrAl, X 2 VSi (X = Ti, Co), M2IrSi (M = Ti, Cr, and Mn), Fe 2−x Co x TiGe, and M 2 IrSi (M = Ti, Cr, and Mn), Fe 2−x Co x TiGe (x = 0, 0.5, 1, 1.5, 2), Ir 2 MnSi, Fe 2 MnP, [12][13][14][15][16][17] and half-Heusler alloys such as CrFeZ (Z = Si, Sn and Ge), MnZrX (X = In, C, Si, Ge) [18][19][20] and quaternary Heusler's alloys such as CoRuFeSi and NiCoMnSb. 21,22 Our choice of CoHfSi and CoHfGe half-Heusler alloys is motivated by their unique properties like electronic and thermoelectric properties.…”

Section: Introductionmentioning

confidence: 99%

Tailoring the intrinsic magneto-electronic, mechanical, thermo-physical and thermoelectric response of cobalt-based Heusler alloys: an ab initio insight

Gurunani,

Gupta

2023

RSC Adv.

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“…NiMnSb half-Heusler is the first half-metal ferromagnetic material discovered [11]. There have been many experimental and theoretical studies carried out on Heusler materials, full-Heusler alloys such Mn2IrAl, X2VSi (X = Ti, Co), M2IrSi (M = Ti, Cr, and Mn), Fe2-xCoxTiGe, and M2IrSi (M = Ti, Cr, and Mn), Fe2-xCoxTiGe (x = 0, 0.5, 1, 1.5, 2), Ir2MnSi, Fe2MnP [12][13][14][15][16][17], and half-Heusler alloys such as CrFeZ (Z=Si, Sn and Ge), MnZrX (X= In, C, Si, Ge) [18][19][20] and quaternary Heusler alloys such as CoRuFeSi and NiCoMnSb [21][22].…”

Section: Introductionmentioning

confidence: 99%

Tailoring the intrinsic magneto-electronic, mechanical, thermo- physical and thermoelectric response of Cobalt-based Heusler material: an ab-initio insight

Gurunani,

Gupta

2023

Preprint

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We have calculated the fundamental properties of CoHfSi and CoHfGe half-Heusler alloys within the density functional theory simulation scheme as embedded in Wien2k. First and foremost, the structural optimization signifies that both the alloys suitably crystallize in cubic C1b structure with Y1 as a dominant ferromagnetic phase. The electronic properties have been computed within the applied approximation schemes like Generalized Gradient Approximation and modified Becke-Johnson potential. The electronic properties of these half-Heusler exhibit a half-metallic character, which is additionally substantiated by the presence of an integer value of the magnetic moment. Further, the investigation of different thermodynamic parameters by utilization of the quasi-harmonic Debye model to examine the thermodynamic stability of alloys at various temperatures and pressure (0K to 900K and 0 GPa to 20 GPa). The Seebeck coefficients, electrical conductivity, thermal conductivity and power factor are scrutinized to comprehend the thermoelectric properties. The collected results indicate that these alloys are applicable for spintronic and thermoelectric.

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First-principles study of half-metallic properties in XVSi (X = Ti, Co) and their quaternary TiCoVSi and CoTiVSi compounds

Cited by 10 publications

References 47 publications

A novel theoretical study of elastic and electronic properties of Os2YAl, (Y=Sc, Ti, V) Heusler Alloys

A novel theoretical study of elastic and electronic properties of Os2YAl, (Y=Sc, Ti, V) Heusler Alloys

Tailoring the intrinsic magneto-electronic, mechanical, thermo-physical and thermoelectric response of cobalt-based Heusler alloys: an ab initio insight

Tailoring the intrinsic magneto-electronic, mechanical, thermo- physical and thermoelectric response of Cobalt-based Heusler material: an ab-initio insight

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