Ab-initio calculations on half-Heusler NiXSn (X = Zr, Hf) compounds: electronic and optical properties under pressure

Özişik, H.; Ateser, Engin; Çolakoǧlu, K.; Deligöz, E.

doi:10.1007/s12648-017-0971-9

Indian J Phys

2017

DOI: 10.1007/s12648-017-0971-9

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Ab-initio calculations on half-Heusler NiXSn (X = Zr, Hf) compounds: electronic and optical properties under pressure

H. Özişik

Engin Ateser

K. Çolakoǧlu

et al.

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Cited by 5 publications

(2 citation statements)

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“…H.B. Ozisik et al [21] explored the effect of pressure on the electronic properties of half-Heusler NiXSn (X = Zr, Hf) compounds via the GGA approach, they found that both compound are semiconductor with a narrow-band-gap. Beyond a critical pressure of 161 GPa and 229 GPa for NiZrSn and NiHfSn respectively, the compounds become metallic.…”

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An Insight into the Electronic, Optical and Transport Properties of a Half Heusler Alloy: NiVSi

Djelti

Anissa

Bestani

2022

EEJP

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The half-Heusler alloy NiVSi is investigated theoretically by using first-principles calculations based on the density functional theory (DFT). For a better description of the electronic properties, the TB-mBJ potential is used for exchange-correlation potential. The structural, electronic, magnetic, optical and thermoelectric properties was calculated by WIEN2k software. The negative cohesive and formation energies found reveal that the NiVSi is thermodynamically stable. Electronically, the NiVSi is a half-metal with an indirect band gap of 0.73 eV in the spin-down channel whereas the spin up channel is metallic. The total magnetic moment is of 1. Optically, the obtained high absorption coefficient in ultraviolet wavelength range, make the NiVSi useful as effective ultraviolet absorber. Thermoelectrically, a high figure of merit in the p- and n-type region was obtained, what makes this compound very functional for thermoelectric applications. The generation of a fully spin-polarized current make this compound unsuitable for spintronic applications at room temperature, a doping may be a satisfactory solution to improve this property.

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An Insight into the Electronic, Optical and Transport Properties of a Half Heusler Alloy: NiVSi

Djelti

Anissa

Bestani

2022

EEJP

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“…The energy band gap, which is caused by Ti-3d and Co-3d electrons, increases with increasing pressure on the TiCoSb half-Heusler alloy. The electronic properties of NiXSn(X = Zr, Hf) alloys [28] have been investigated using ab initio calculations and conversion from the indirect to direct band gap at 50 GPa and 127 GPa for NiZrSn and NiHfSn alloys, respectively. CuMnSb semi-Heusler alloys [29] were measured under pressure, and it was found that the Neel temperature of CuMnSb increased with pressure.…”

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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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Comparison of electronic and thermoelectric properties of RhTiAs and RhTiSb in bulk and their [111] films

2021

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Ab-initio calculations on half-Heusler NiXSn (X = Zr, Hf) compounds: electronic and optical properties under pressure

Cited by 5 publications

References 27 publications

An Insight into the Electronic, Optical and Transport Properties of a Half Heusler Alloy: NiVSi

An Insight into the Electronic, Optical and Transport Properties of a Half Heusler Alloy: NiVSi

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

Comparison of electronic and thermoelectric properties of RhTiAs and RhTiSb in bulk and their [111] films

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