Magnetic structure, mechanical stability and thermoelectric properties of VTiRhZ (Z = Si, Ge, Sn) quaternary Heusler alloys: first-principles calculations

Alqurashi, Hind; Hamad, Bothina

doi:10.1007/s00339-021-04949-0

Cited by 15 publications

(9 citation statements)

References 53 publications

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“…The transport coefficients are considered by applying the Boltzmann transport theory as implemented in BoltzTraP code [37,38]. The S, σ, and κ e parameters are estimated using the following equations [24,39]:…”

Section: Computational Methodologymentioning

confidence: 99%

“…There are several studies on the subject of the thermoelectric properties of QHAs. For instance, Alqurashi and Hamad predicted ZT values of 1.13, 0.62, and 0.92 for VTiRhSi, VTiRhGe, and VTiRhSn alloys, respectively, at 800 K [24]. Previous computations predicted maximum S values of 44.3 and 53.44 µV/K for CoRuMnAs and CoRhMnAs alloys, respectively [11].…”

Section: Introductionmentioning

confidence: 95%

“…Several studies have indicated that QHAs possess significant thermoelectric properties, such as high transport coefficients (Seebeck coefficient and electrical conductivity), variable lattice thermal conductivity, and a good thermoelectric performance [20][21][22][23][24]. This leads to promising figure of merit (ZT) values where ZT is defined as follows [25]:…”

Section: Introductionmentioning

confidence: 99%

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Theoretical Investigations of the Structural, Dynamical, Electronic, Magnetic, and Thermoelectric Properties of CoMRhSi (M = Cr, Mn) Quaternary Heusler Alloys

Hzzazi,

Alqurashi,

Andharia

et al. 2023

Crystals

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The structural, dynamical, electrical, magnetic, and thermoelectric properties of CoMRhSi (M = Cr, Mn) quaternary Heusler alloys (QHAs) were investigated using density functional theory (DFT). The Y-type-II crystal structure was found to be the most stable configuration for these QHAs. Both CoCrRhSi and CoMnRhSi alloys possess a half-metallic behavior with a 100% spin-polarization as the majority spin channel is metallic. On the other hand, the minority spin channel is semiconducting with narrow indirect band gaps of 0.54 eV and 0.57 eV, respectively, along the Γ−X high symmetry line. In addition, both CoCrRhSi and CoMnRhSi alloys possess a ferromagnetic structure with total magnetic moments of 4 μB, and 5 μB, respectively, which are prominent for spintronics applications. The thermoelectric properties of the subject QHAs were calculated by using Boltzmann transport theory within the constant relaxation time approximation. The lattice thermal conductivities were also evaluated by Slack’s equation. The predicted values of the figure-of-merit (ZT) for CoCrRhSi and CoMnRhSi were found to be 0.84 and 2.04 at 800 K, respectively, making them ideal candidates for thermoelectric applications.

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Section: Computational Methodologymentioning

confidence: 99%

Section: Introductionmentioning

confidence: 95%

Section: Introductionmentioning

confidence: 99%

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Theoretical Investigations of the Structural, Dynamical, Electronic, Magnetic, and Thermoelectric Properties of CoMRhSi (M = Cr, Mn) Quaternary Heusler Alloys

Hzzazi,

Alqurashi,

Andharia

et al. 2023

Crystals

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“…2 shows the maximum ZT achieved for bulk thermoelectric materials over the past six years as a function of temperature. 33–234…”

Section: Strategiesmentioning

confidence: 99%

Recent advances in designing thermoelectric materials

2022

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“…Through the surveyed literature, it was found that Heusler alloys (HA) were broadly divided into four components namely; direct full-HA that crystallizes in L2 1 structure, consisting of four inter-penetrating face centered cubic (FCC) lattices with space group-225 (Fm-3m), inverse full-HA crystallizes in C1 b type structure with space group-216 (F-43m), half-HA that belongs to C1 b type structure, consisting of three in-equivalent atoms forming inter-penetrating FCC sub-lattices, and Quaternary-HA (QHA) that fits in C1 b structure with four in-equivalent atoms [3,8,9]. Over the last few decades, the theoretical and the experimental insight into novel semi-conducting QHA for TE devices have attracted much attention as they fulfill all the requisites for the materials to be utilized in the TE devices such as mechanical and thermal stability, non-toxicity, availability and the cost-effectiveness [10][11][12][13][14][15][16][17]. Also, the ease of tuning electronic properties through the band gap engineering.…”

Section: Introductionmentioning

confidence: 99%

First-principles investigation of the electronics, optical, mechanical, thermodynamics and thermoelectric properties of Na based Quaternary Heusler alloys (QHAs) NaHfXGe (X = Co, Rh, Ir)

Zosiamliana,

Kima,

Mawia

et al. 2023

J. Phys.: Condens. Matter

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In this study, we explored the electronic and thermoelectric properties of the Na-based Quaternary Heusler Alloys (QHAs) NaHfXGe (X=Co, Rh, Ir) using DFT. We performed the spin-polarized DFT calculations at the GGA level and conﬁrmed the ground state non-magnetic conﬁguration of NaHfXGe. The mechanical and thermodynamical stabilities are analyzed and discussed to validate the stability by calculating the elastic constant and phonon dispersion curve. A thorough investigation on the electronic properties are carried out by performing the GGA, GGA+U, and GGA+SOC formalism where we report the semi-conducting characteristic of NaHfCoGe and NaHfRhGe QHAs. However, NaHfIrGe is predicted to be a non-magnetic metal. From the calculated optical properties we found that the most active optical absorption occurs within the Vis-UV region with α>105 cm-1, therefore the studied QHAs are proposed to be a promising optoelectronic materials. The results of the thermodynamic properties have shown that NaHfXGe follows Debye’s low-temperature speciﬁc heat law and the classical thermodynamics of the Dulong-Petit law at high temperatures. The calculated thermoelectric eﬃciency using GGA+SOC formalism at T=1200 K are ZT 1.22 and 0.57 for NaHfCoGe and NaHfRhGe, suggesting that these materials are potential thermoelectric materials to operate at high temperature.

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Magnetic structure, mechanical stability and thermoelectric properties of VTiRhZ (Z = Si, Ge, Sn) quaternary Heusler alloys: first-principles calculations

Cited by 15 publications

References 53 publications

Theoretical Investigations of the Structural, Dynamical, Electronic, Magnetic, and Thermoelectric Properties of CoMRhSi (M = Cr, Mn) Quaternary Heusler Alloys

Theoretical Investigations of the Structural, Dynamical, Electronic, Magnetic, and Thermoelectric Properties of CoMRhSi (M = Cr, Mn) Quaternary Heusler Alloys

Recent advances in designing thermoelectric materials

First-principles investigation of the electronics, optical, mechanical, thermodynamics and thermoelectric properties of Na based Quaternary Heusler alloys (QHAs) NaHfXGe (X = Co, Rh, Ir)

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