A case study of Fe<sub>2</sub>TaZ (Z = Al, Ga, In) Heusler alloys: hunt for half-metallic behavior and thermoelectricity

Khandy, Shakeel Ahmad; Islam, Ishtihadah; Gupta, Dinesh C.; Bhat, Muzzammil Ahmad; Ahmad, Shabir; Dar, Tanveer Ahmad; Rubab, Seemin; Dhiman, Shobhna; Laref, A.

doi:10.1039/c8ra04433c

Cited by 28 publications

(6 citation statements)

References 30 publications

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“…Magnetic, Semiconducting, and non‐ magnetic nature of QH alloys are calculated by Slater‐Pauling Equation 35,47 (M t = (Z t − 18) μ B . Here, Z t represent the total number of valence electrons and M t shows the total magnetic moment.…”

Section: Resultsmentioning

confidence: 99%

“…Researchers have already used Density functional theory to evaluate the different properties of the materials 33‐35 . The present work is carried out with density functional theory within the frame work of Perdew‐Burke‐Ernzerhof (PBE)‐GGA 36 exchange correlation using Quantum Espresso package, 37 which is based on pseudo potential plane wave method.…”

Section: Computational Approachmentioning

confidence: 99%

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Structural, electronic, mechanical, and thermoelectric properties of LiTiCoX (X = Si, Ge) compounds

Singh¹,

Kaur

Khandy

et al. 2021

Int J Energy Res

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Summary In the present work, we have used the first principles approach combined with semi classical Boltzmann Transport equations to calculate the structural, mechanical, electronic, and thermoelectric properties of LiTiCoX (X = Si, Ge). These materials are indirect band gap semiconductors with band gap 1.22 eV for LiTiCoSi and 1.09 eV for LiTiCoGe, respectively. Both materials are mechanically and dynamically stable. At room temperature, the value of Seebeck coefficient is 2016 μV/K (1799 μV/K) for LiTiCoSi (LiTiCoGe) and the electrical conductivity is in the order of 106 S/m for both materials. The highest value of figure of merit recorded is 0.14 (LiTiCoGe) and 0.10 (LiTiCoSi) for p‐type doping at 700 K temperature in both the materials. Hence, the theoretical results can be the compelling evidences to investigate the present materials experimentally in future.

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Section: Resultsmentioning

confidence: 99%

Section: Computational Approachmentioning

confidence: 99%

Structural, electronic, mechanical, and thermoelectric properties of LiTiCoX (X = Si, Ge) compounds

Singh¹,

Kaur

Khandy

et al. 2021

Int J Energy Res

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“…Heusler alloys have been a research hotspot for more than 100 years, gaining the attention of researchers due to their excellent properties and wide range of applications. High Curie temperatures (T C ), tunable electronic structure, suitable lattice constants for semiconductors and various magnetic properties (Manna et al, 2018) make Heusler alloys ideal materials for spin-gapless semiconductors (Wang et al, 2018;Bainsla et al, 2015;Gao et al, 2019), half-metallic materials (Shigeta et al, 2018;Khandy et al, 2018) and shape memory alloys (Yu et al, 2015;Odaira et al, 2018;Li et al, 2018a,b;Carpenter & Howard, 2018). Normally, there are three types of Heusler alloys: half-Heusler-type XYZ (Makongo et al, 2011; Anand et al, 2018; Zhang et al, 2016; Hou et al, 2015), full-Heusler-type X 2 YZ (Akriche et al, 2017; Babiker et al, 2017;Li et al, 2018a,b) and the equiatomic quaternary Heusler XYMZ materials (Bahramian & Ahmadian, 2017;Qin et al, 2017;Wang et al, 2017;Feng et al, 2018) with stoichiometry 1:1:1:1, where the X, Y and M atoms are usually transition-metal atoms, whereas the Z atom is a maingroup element.…”

Section: Introductionmentioning

confidence: 99%

Competition between cubic and tetragonal phases in all-d-metal Heusler alloys, X _2−xMn_1+xV (X = Pd, Ni, Pt, Ag, Au, Ir, Co; x = 1, 0): a new potential direction of the Heusler family

Han

Feng

et al. 2019

IUCrJ

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In this work, a series of all-d-metal Heusler alloys, X 2 − x Mn1 + x V (X = Pd, Ni, Pt, Ag, Au, Ir, Co; x; = 1, 0), were predicted by first principles. The series can be roughly divided into two categories: XMn2V (Mn-rich type) and X 2MnV (Mn-poor type). Using optimized structural analysis, it is shown that the ground state of these all-d-metal Heusler alloys does not fully meet the site-preference rule for classic full-Heusler alloys. All the Mn-rich type alloys tend to form the L21 structure, where the two Mn atoms prefer to occupy the A (0, 0, 0) and C (0.5, 0.5, 0.5) Wyckoff sites, whereas for the Mn-poor-type alloys, some are stable with XA structures and some are not. The c/a ratio was also changed while maintaining the volume the same as in the cubic state to investigate the possible tetragonal transformation of these alloys. The Mn-rich Heusler alloys have strong cubic resistance; however, all the Mn-poor alloys prefer to have a tetragonal state instead of a cubic phase through tetragonal transformations. The origin of the tetragonal state and the competition between the cubic and tetragonal phases in Mn-poor alloys are discussed in detail. Results show that broader and shallower density-of-states structures at or in the vicinity of the Fermi level lower the total energy and stabilize the tetragonal phases of X 2MnV (X = Pd, Ni, Pt, Ag, Au, Ir, Co). Furthermore, the lack of virtual frequency in the phonon spectra confirms the stability of the tetragonal states of these Mn-poor all-d-metal Heusler alloys. This work provides relevant experimental guidance in the search for possible martensitic Heusler alloys in all-d-metal materials with less Mn and new spintronic and magnetic intelligent materials among all-d-metal Heusler alloys.

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“…Apart from Fe 2 VAl-based full-Heusler systems, current and future challenges involve the experimental realization of other theoretically predicted full-Heusler compounds with semiconducting properties. For instance, Fe-based full Heuslers, such as Fe 2 YZ (Y = Ti, Zr, Hf; Z = Si, Ge, Sn) [297] and Fe 2 TaZ (Z = Al, Ga, In) [298], have been predicted to be semiconductors with very promising thermoelectric properties. Moreover, ultralow thermal conductivities and ZT = 2-5 were predicted theoretically for a novel class of full-Heusler semiconductors X 2 YZ (X = Ca, Sr, Ba; Y = Au, Ag; Z = Sn, Pb, As, Sb, Bi) [299,300].…”

Section: Current and Future Challengesmentioning

confidence: 99%

Roadmap on energy harvesting materials

et al. 2023

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Ambient energy harvesting has great potential to contribute to sustainable development and address growing environmental challenges. Converting waste energy from energy-intensive processes and systems (e.g., combustion engines and furnaces) is crucial to reducing their environmental impact and achieving net-zero emissions. Compact energy harvesters will also be key to powering the exponentially growing smart devices ecosystem that is part of the Internet of Things, thus enabling futuristic applications that can improve our quality of life (e.g., smart homes, smart cities, smart manufacturing, and smart healthcare). To achieve these goals, innovative materials are needed to efficiently convert ambient energy into electricity through various physical mechanisms, such as the photovoltaic effect, thermoelectricity, piezoelectricity, triboelectricity, and electromagnetic power transfer. By bringing together the perspectives of experts in various types of energy harvesting materials, this Roadmap provides extensive insights into recent advances and present challenges in the field. Additionally, the Roadmap analyzes the key performance metrics of these technologies in relation to their ultimate energy conversion limits. Building on these insights, the Roadmap outlines promising directions for future research to fully harness the potential of energy harvesting materials for green energy anytime, anywhere.

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A case study of Fe₂TaZ (Z = Al, Ga, In) Heusler alloys: hunt for half-metallic behavior and thermoelectricity

Abstract: Crystal structure in conventional unit cell for Fe2TaZ (Z = Al, Ga, In) in Fm3̄m configuration.

Cited by 28 publications

References 30 publications

Structural, electronic, mechanical, and thermoelectric properties of LiTiCoX (X = Si, Ge) compounds

Structural, electronic, mechanical, and thermoelectric properties of LiTiCoX (X = Si, Ge) compounds

Competition between cubic and tetragonal phases in all-d-metal Heusler alloys, X _2−xMn_1+xV (X = Pd, Ni, Pt, Ag, Au, Ir, Co; x = 1, 0): a new potential direction of the Heusler family

Roadmap on energy harvesting materials

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A case study of Fe2TaZ (Z = Al, Ga, In) Heusler alloys: hunt for half-metallic behavior and thermoelectricity

Abstract: Crystal structure in conventional unit cell for Fe2TaZ (Z = Al, Ga, In) in Fm3̄m configuration.

Cited by 28 publications

References 30 publications

Structural, electronic, mechanical, and thermoelectric properties of LiTiCoX (X = Si, Ge) compounds

Structural, electronic, mechanical, and thermoelectric properties of LiTiCoX (X = Si, Ge) compounds

Competition between cubic and tetragonal phases in all-d-metal Heusler alloys, X 2−x Mn1+x V (X = Pd, Ni, Pt, Ag, Au, Ir, Co; x = 1, 0): a new potential direction of the Heusler family

Roadmap on energy harvesting materials

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Product

Resources

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A case study of Fe₂TaZ (Z = Al, Ga, In) Heusler alloys: hunt for half-metallic behavior and thermoelectricity

Competition between cubic and tetragonal phases in all-d-metal Heusler alloys, X _2−xMn_1+xV (X = Pd, Ni, Pt, Ag, Au, Ir, Co; x = 1, 0): a new potential direction of the Heusler family