First-principles study of new series of quaternary Heusler alloys CsSrCZ (Z=Si, Ge, Sn, P, As, and Sb)

Bouabça, A.; Rozale, H.; Amar, A.; Wang, X.T.; Sayade, A.; Chahed, A.

doi:10.1016/j.jmmm.2016.06.018

Cited by 16 publications

(2 citation statements)

References 23 publications

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“…Heusler compounds without transition metal elements, sp or d 0 compounds have recently been subject of interest, because of their potential use in the production of thermoelectricity, spintronics, opto-electronics, etc. [10][11][12][13][14][15][16]. Due to the semiconducting behavior and tunable band gap properties, this type of Heusler compounds have received much attention.…”

Section: Introductionmentioning

confidence: 99%

Structural, mechanical, electronic, and thermoelectric properties of new semiconducting d0 quaternary Heusler compounds CaKNaZ (Z =Si, Ge, Sn). A density functional theory study

et al. 2022

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Due to the increasing demand for energy, the development of new and good thermoelectric (TE) materials is very vital. In this study, with ab initio calculations, based on the density functional theory (DFT) using the self-consistent full potential linearized augmented plane wave (FPLAPW) method were performed to explore the structural, mechanical, electronic and thermoelectric properties of quaternary alloys CaKNaZ (Z = Si, Ge, Sn) with quaternary Heusler structure. optimization confirmed the most stable structure for CaKNaZ (Z = Si, Ge, Sn) compounds is Y1-type in the non-magnetic phase. All of the compounds have been shown to behave like semiconductors, with indirect band gaps of 0.82 and 0.69 for CaKNaSi, CaKNaSn respectively, and direct band gap of 0.46 for CaKNaGe. The theoretical study of thermoelectric properties for CaKNaZ (Z = Si, Ge, Sn) was carried out by Boltzmann theory as implemented in BoltzTraP code. we have obtained a high of figure of merit at moderate temperatures. This indicates that the studied alloys can be used in thermoelectric applications.

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Section: Introductionmentioning

confidence: 99%

Structural, mechanical, electronic, and thermoelectric properties of new semiconducting d0 quaternary Heusler compounds CaKNaZ (Z =Si, Ge, Sn). A density functional theory study

et al. 2022

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“…In particular interest, Heusler alloys have attracted more both theoretical and experimental researchers to investigate over the last decades because of their many specific properties includingmagnetic shape memory [17,18], spin gapless semiconductor [19][20][21], thermoelectric [22][23][24], superconductivity [25], and half-metalicity behavior [26,27].…”

Section: Introductionmentioning

confidence: 99%

Half-metallic and thermodynamic properties of new d 0 CsCaZ (Z= Ge, Sn and Pb) half Heusler alloys: A spin-based devices vision for the future

et al. 2022

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Density functional theory (DFT) was applied to investigate the structural, electronic, elastic, magnetic, thermodynamic and half-metallic properties of the newly d0 Heusler alloys (HAs) CsCaZ (Z= Ge, Sn and Pb). Spin-polarised calculations show that the compounds studied are half-metallic with a magnetic moment of 1.00 μB at the equilibrium lattice parameter, which obeys the well-known Slater–Pauling rule Mtot = 8 – Zt. The half-metallic behavior of the compounds CsCaGe, CsCaSn and CsCaPb is predicted with respect to the equilibrium lattice constants for CsCaGe, CsCaSn and CsCaPb with a narrow band gap in the majority spin channel. Furthermore, the elastic constants (Cij) showed that these materials are ductile and anisotropic. In addition, the negative values of the calculated formation energy and cohesion energy indicate that CsCaZ (Z= Ge, Sn and Pb) are likely to be experimentally synthesized. Non-equilibrium Gibbs function is employed to calculate the thermodynamic properties through the quasi-harmonic Debye model in which the bulk modulus, heat capacity, Debye temperature, thermal expansion coefficient, and entropy are investigated at 0-20 Gpa pressure and 0-1200 K temperature ranges. The significant half-metallic behavior makes the CsCaZ (Z= Ge, Sn and Pb) compounds strong candidates for spintronic applications.

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Robust Half-Metallicity in Quaternary Heusler Compounds KSrNZ (Z = O, S, and Se)

Pourebrahim

Ahmadian

Momeni

2019

J Supercond Nov Magn

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First-principles study of new series of quaternary Heusler alloys CsSrCZ (Z=Si, Ge, Sn, P, As, and Sb)

Cited by 16 publications

References 23 publications

Structural, mechanical, electronic, and thermoelectric properties of new semiconducting d0 quaternary Heusler compounds CaKNaZ (Z =Si, Ge, Sn). A density functional theory study

Structural, mechanical, electronic, and thermoelectric properties of new semiconducting d0 quaternary Heusler compounds CaKNaZ (Z =Si, Ge, Sn). A density functional theory study

Half-metallic and thermodynamic properties of new d 0 CsCaZ (Z= Ge, Sn and Pb) half Heusler alloys: A spin-based devices vision for the future

Robust Half-Metallicity in Quaternary Heusler Compounds KSrNZ (Z = O, S, and Se)

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