Structural stability, electronic structure, and novel transport properties with high thermoelectric performances of ZrIrX (X $$=$$ = As, Bi, and Sb)

Benallou, Y.; Amara, Kadda; Doumi, Bendouma; Arbouche, O.; Zemouli, Mostefa; Bekki, Belmorsli; Mokaddem, Allel

doi:10.1007/s10825-016-0937-8

Cited by 18 publications

(12 citation statements)

References 37 publications

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“…Because of localized atomic orbitals as basis functions, PBE generally underestimate band gaps [56]. Full-potential linearized augmented planewave method (FLAPW) was employed in Ref [32] for band structure that utilizes LAPW basis functions and the full Coulomb potential to account for all electrons (both core and valence) thereby accurately describing the electronic states near to the atomic cores and the interstitial regions between atomic sites [57]. Upon analyzing the band structure, it was observed that the conduction band minimum (CBM) of NbIrSn is situated at the X point of the Brillouin zone (BZ), while the valence band maximum (VBM) is located at the W point of the Brillouin zone (BZ) similar to that reported in VIrSi [31].…”

Section: Electronic and Magnetic Propertiesmentioning

confidence: 99%

A first-principles assessment of the thermoelectric properties in half-heusler compound NbIrSn

Khatri,

Adhikari

2023

Phys. Scr.

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Converting waste heat into electric power using thermoelectric materials could significantly address global energy needs. Half-Heusler compounds exhibit significant promise as thermoelectric materials suitable for high temperatures, thereby offering a potential solution to address the energy crisis. By employing density functional theory (DFT), semi-classical Boltzmann transport theory (BTE), and density functional perturbation theory (DFPT), this study thoroughly examines the structural, electronic, magnetic, phonon, mechanical, and thermoelectric properties of 18 valence electron half Heusler compound NbIrSn. Considering the presence of heavy 5d transition element Ir in our compound, all calculations are carried out with and without spin–orbit coupling (SOC). This material display both dynamic and mechanical stability, and also possess the property of ductility as indicated by Pugh's ratio and Poisson's ratio. NbIrSn is identified as non-magnetic semiconductors with indirect band gaps of 0.65 eV and it reduces to 0.63 eV when SOC is included. The different transport parameters are analyzed in relation to the chemical potential and doping concentrations for different temperatures. The lattice thermal conductivity of the material at room temperature is measured to be 13.40 Wm-1K-1 and 14.81 Wm-1K-1without and with SOC respectively. The optimal zT values for NbIrSn at 1200 K are 0.98 with p-type doping and 0.31 with n-type doping. Incorporating SOC leads to a substantial improvement, raising the optimal zT values to 1.33 for p-type doping and 0.47 for n-type doping. In conclusion, incorporating SOC is essential when analyzing the characteristics of the proposed compound. The present study highlights NbIrSn as a potentially a favorable candidate for p-type doping on high-temperature power generation.

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Section: Electronic and Magnetic Propertiesmentioning

confidence: 99%

A first-principles assessment of the thermoelectric properties in half-heusler compound NbIrSn

Khatri,

Adhikari

2023

Phys. Scr.

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“…It gives an indication of the reliability and precision of our calculated elastic constants of Rh 2 CrGe [12]. We have employed the Voigt-Reuss-Hill (VRH) approximation [37,38] to calculate the bulk modulus (B) and the shear modulus (G) of Rh 2 CrGe alloy given by B = 1/3(C 11 + 2C 12 ) and G = (C 11 C 12 + 3C 44 )/5 expressions, respectively. The Young modulus (E) and the Poisson ratio (ν) of Rh 2 CrGe alloy are computed respectively from the E = 9BG/ (3B + G) and ν = (3B − 2G) /2(3B + G) relations [37,38].…”

Section: Elastic Properties and Mechanical Stabilitymentioning

confidence: 99%

Theoretical Investigation of Electronic Structures, Elastic, and Magnetic Properties of Rh₂CrGe Full-Heusler Alloy

et al. 2019

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In this paper, we have investigated the structural, elastic, electronic, and magnetic properties of Rh2CrGe full-Heusler alloy in the regular type (Cu2MnAl, prototype L21) phase by using the first-principle methods of density functional theory with local spin-density approximation. We have found that Rh2CrGe is stable in the ferromagnetic configuration. This result is confirmed by the calculated cohesive energies. The stability criteria show that Rh2CrGe is mechanically stable in L21 structure. The spin-polarized electronic structures depicted a metallic character. The calculated total magnetic moment of 3.78 µB is not in agreement to the value of 4 µB of the Slater-Pauling rule. Therefore the Rh2CrGe full-Heusler alloy is metallic ferromagnet in nature.

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“…Ternary half-Heusler compounds, with a valence electron count of 18 per formula unit, have been extensively studied as promising thermoelectric materials due to their narrow band gap and high temperature stability [7][8][9][10][11][12]. Recently, Zunger et al [8] predicted new and unexpected 18-electrons half-Heusler (hH) family of compounds which manifest extraordinary functionalities such as thermoelectricity, superconductivity, piezoelectricity, and topological insulation [8,12].…”

Section: Introductionmentioning

confidence: 99%

“…This discovery has opened up new avenues for exploring and harnessing the unique properties of these materials for various technological applications in optoelectronics, energy harvesting, and beyond. Among members of predicted and synthesized VEC = 18 half-Heusler family, four compounds of Ir-based atom have been found to be stable transparent hole conductors (p-type) : TiXSb, ZrXSb, TaXGe, and TaXSn (X = Ir), and suggested they might be good thermoelectric and optoelectronic materials [2,8,11,13]. Indeed, there have been several experimental and theoretical studies that have delved into the structural, electronic structure, and transport properties of these compounds using diverse methodologies and approximations [3,10,11,14,15].…”

Section: Introductionmentioning

confidence: 99%

Strain effects on electronic and dynamical properties of half-Heusler semiconductors: insights from Meta-GGA

Mellah,

Demmouche,

Bezzerga

2024

Phys. Scr.

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In this study, we investigated the effects of mechanical strain, including both tensile and compressive strains, on the electronic properties and dynamical stability of two ternary half-Heusler compounds: TiIrSb and ZrIrSb. We employed the plan wave pseudo-potential method (PW-PP) within the density functional theory (DFT) framework. Our calculations were performed using both the GGA-PBE and Meta-GGA-SCAN approximations. Furthermore, to compute the phonon dispersion, we employed the R2SCAN functional instead of SCAN for both compounds, addressing numerical challenges encountered with the latter.In the absence of strain, our calculations revealed that both compounds exhibit semiconducting behavior, featuring an indirect band gap at identical locations in the Brillouin Zone. Notably, the SCAN functional consistently predicted a larger band gap compared to the corresponding values obtained with PBE for both compounds. Specifically, the band gap expanded significantly, creating a noticeable separation between the valence and conduction bands. For TiIrSb, it increased from 0.84 eV with PBE to 1.05 eV with SCAN, while for ZrIrSb, it increased from 1.41 eV with PBE to 1.71 eV with SCAN. Under the application of strains, both compounds demonstrated an increased band gap under compressive strain, while the application of tensile strain led to a decrease in the band gap, resulting in an indirect-to-direct band gap transition for ZrIrSb. Remarkably, under all strain values, whether tensile or compressive, the SCAN functional consistently exhibited a larger band gap compared to PBE, indicating its accurate description of the material's electronic structure. The calculated Density of States (DOS) and Partial Density of States (PDOS) reveal that the valence band extremum (VBM) primarily consisted of Ti/Zr-d orbitals, while the conduction band maxima (CBM) predominantly involved strong hybridization between Ti/Zr-d, Ir-d, and Sb-p states. Notably, the SCAN functional predicted higher orbital contributions to Total Density of States (TDOS) compared to the PBE approximation. Importantly, both half-Heusler materials exhibited mechanical and dynamical stability under various strain condition

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Structural stability, electronic structure, and novel transport properties with high thermoelectric performances of ZrIrX (X $$=$$ = As, Bi, and Sb)

Cited by 18 publications

References 37 publications

A first-principles assessment of the thermoelectric properties in half-heusler compound NbIrSn

A first-principles assessment of the thermoelectric properties in half-heusler compound NbIrSn

Theoretical Investigation of Electronic Structures, Elastic, and Magnetic Properties of Rh₂CrGe Full-Heusler Alloy

Strain effects on electronic and dynamical properties of half-Heusler semiconductors: insights from Meta-GGA

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Structural stability, electronic structure, and novel transport properties with high thermoelectric performances of ZrIrX (X $$=$$ = As, Bi, and Sb)

Cited by 18 publications

References 37 publications

A first-principles assessment of the thermoelectric properties in half-heusler compound NbIrSn

A first-principles assessment of the thermoelectric properties in half-heusler compound NbIrSn

Theoretical Investigation of Electronic Structures, Elastic, and Magnetic Properties of Rh2CrGe Full-Heusler Alloy

Strain effects on electronic and dynamical properties of half-Heusler semiconductors: insights from Meta-GGA

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Theoretical Investigation of Electronic Structures, Elastic, and Magnetic Properties of Rh₂CrGe Full-Heusler Alloy