Investigation of the Thermoelectric Properties of LiAlSi and LiAlGe

Barth, Johannes V.; Fecher, Gerhard H.; Schwind, Markus; Beleanu, Andreea; Felser, Claudia; Shkabko, Andrey; Weidenkaff, Anke; Hanss, Jan; Reller, Armin; Köhne, Martin

doi:10.1007/s11664-010-1076-9

Cited by 27 publications

(22 citation statements)

References 20 publications

(12 reference statements)

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“…The present work only deals with quaternary equivalents of transition-metal-based half-Heusler compounds with 18-valence electrons. The concepts discussed here are easily applicable to other multi-component Heusler-based structures, 43 such as 8-electron Nowotny-Juza phases (e.g., LiAlSi), 44,45 f-block element-based half-Heuslers (e.g., DyNiBi), 46 24electron full-Heuslers (e.g., VFe 2 Al), 30,47,48 and Li-based 18-electron Heuslers, 49 opening up the possibility for an even larger phase space of materials with versatile properties.…”

Section: Valence Balanced Rule As a Dependable Strategy For Discovery Of Low K L Quaternary Half-heuslersmentioning

confidence: 99%

Double Half-Heuslers

Anand

Wood

Xia

et al. 2019

Joule

121

102

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Despite decades of research on half-Heusler thermoelectrics, they are predominantly investigated as ternary compounds. From the same chemical phase space, we explore an enormous class of double half-Heuslers based on aliovalent substitution with ordered ground states. These compounds are constrained via crystal chemistry to exhibit much lower thermal conductivities (k L ) relative to the well-known ternary compounds. Additional avenues for k L reduction via alloying with their ''defective'' ternary components emerge that significantly advance the search for high-performance thermoelectric half-Heuslers.

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Section: Valence Balanced Rule As a Dependable Strategy For Discovery Of Low K L Quaternary Half-heuslersmentioning

confidence: 99%

Double Half-Heuslers

Anand

Wood

Xia

et al. 2019

Joule

121

102

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“…SiAlLi and GeAlLi have also been previously synthesized and their thermoelectric properties investigated. 84,85 Very high ZT was not found experimentally. However, the present results in combination with the existing experimental data suggest further investigation and optimization of those compounds.…”

Section: Electronic Transportmentioning

confidence: 97%

Electronic structure as a guide in screening for potential thermoelectrics: Demonstration for half-Heusler compounds

Feng

Putatunda

et al. 2019

Phys. Rev. B

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We adopt a high throughput search strategy that begins with electronic structure features to screen a set of half-Heusler compounds for thermoelectric performance. This is motivated by the contradictory electrical transport requirements, specifically high electrical conductivity, σ and high thermopower, S, for obtaining high figure of merit, ZT. We use an electronic fitness function that measures the extent to which a specific band structure decouples σ and S for this purpose. We then perform detailed, more costly, calculations of thermal conductivity and electrical properties for those compounds that have a high electronic fitness. This provides an efficient method for identifying promising compounds from a set of candidates. We apply this to a set of 75 previously studied half-Heusler compounds. The approach identifies several compounds as having potential as thermoelectric materials. Importantly, these include not only some previously identified candidates, but also some other compounds that had not been identified previously using other screening methods.

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“…Joachim Barth et al [10] studied the Seebeck coefficient and the resistivity of LiAlSi and LiAlGe compounds in the temperature range from 2 K to 650 K. They found a maximum value of the Seebeck coefficient at a temperature of 400 K for LiAlSi compound, and small thermal conductivity for LiAlGe. Finally they concluded that the LiAlSi is more promising of the two compounds.…”

Section: Introductionmentioning

confidence: 99%

Electronic and Thermoelectric Properties in Li-Based Half-Heusler Compounds: A First Principle Study

Benazouzi

Rozale

Hacene

et al. 2019

Annals of West University of Timisoara - Physics

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In this paper, we performed a first principle study for new half-Heusler LiSrX(X= N, P, and As) working with WIEN2k code in the frame work of the density functional theory, and the Boltzmann theory. We estimated the exchange-correlation potential by the generalized gradient approximation (GGA). Energetically, the three compounds show a high stability in structure type2, we notice that the lattice constant increased while bulk modulus decreased in replacing the ions of size increasing. Based on our calculations, LiSrN, LiSrP, and LiSrAs compounds are mechanically stable, and show semiconductor nature with indirect band gaps of 1.21, 1.75 for LiSrN and LiSrAs, and direct band gap of 1.94 eV for LiSrP. The thermoelectric properties are calculated for LiSrX (X=N, P, and As) and they found a high power factor for the p-type doping concentration.

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Investigation of the Thermoelectric Properties of LiAlSi and LiAlGe

Cited by 27 publications

References 20 publications

Double Half-Heuslers

Double Half-Heuslers

Electronic structure as a guide in screening for potential thermoelectrics: Demonstration for half-Heusler compounds

Electronic and Thermoelectric Properties in Li-Based Half-Heusler Compounds: A First Principle Study

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