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RESEARCH PAPER · Journal of Materiomics · 2016

A first-principles approach to half-Heusler thermoelectrics: Accelerated prediction and understanding of material properties

Alexander Page, Pierre F. P. Poudeu, Ctirad Uher

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A first-principles approach to half-Heusler thermoelectrics: Accelerated prediction and understanding of material propertiesOriginalThermoelectric Half-Heuslers: Synthesis, Processing, and Performance0An overview of advanced thermoelectric materials40Demixing and ordering in Ni(Ti,Zr)(Sb,Sn) half-Heusler materials4TiPdSn: A half Heusler compound with high thermoelectric performance72On the possibility of thermoelectricity in half Heusler XRuSb (X = V, Nb, Ta) materials: A first principles prospective36Thermoelectric Materials22Structural, electronic, mechanical, and thermoelectric properties of a novel half Heusler compound HfPtPb53High temperature thermoelectric performance of p-type TaRhSn half Heusler compound: A computational assessment33Ti based half Heusler compounds: A new on the screen with robustic thermoelectric performance44Giant thermoelectric performance of novel TaIrSn Half Heusler compound63Designing High-Efficiency Nanostructured Two-Phase Heusler Thermoelectrics30Thermoelectric response of quaternary Heusler compound CrVNbZn71Vanadium-Doping-Induced Resonant Energy Levels for the Enhancement of Thermoelectric Performance in Hf-Free ZrNiSn Half-Heusler Alloys86Analysis of electronic, thermal, and thermoelectric properties of the half-Heusler CrTiSi material using density functional theory29Band Structures and Transport Properties of High-Performance Half-Heusler Thermoelectric Materials by First Principles66Lanthanide Contraction as a Design Factor for High‐Performance Half‐Heusler Thermoelectric Materials163Estimation of electron-phonon coupling via moving least squares averaging: a method for fast-screening potential thermoelectric materials26Effect of secondary LuNiSn phase on thermoelectric properties of half-Heusler alloy LuNiSb16Zr vacancy interfaces: an effective strategy for collaborative optimization of ZrNiSn-based thermoelectric performance36Structural, Chemical, Electrical, and Thermal Properties of n-Type NbFeSb16Quantification of uncertainties in thermoelectric properties of materials from a first-principles prediction method: An approach based on Gaussian process regression18First-principles prediction of magnetically ordered half-metals above room temperature24Electronical and thermoelectric properties of half‐Heusler ZrNiPb under pressure in bulk and nanosheet structures for energy conversion26Band alignment and scattering considerations for enhancing the thermoelectric power factor of complex materials: The case of Co-based half-Heusler alloys76Optical and thermoelectric response of RhTiSb half-Heusler54Effects of Ta Substitution on the Microstructure and Transport Properties of Hf-Doped NbFeSb Half-Heusler Thermoelectric Materials20Thermoelectric Power Factor Under Strain-Induced Band-Alignment in the Half-Heuslers NbCoSn and TiCoSb4Structural and thermoelectric properties of Zr-doped TiPdSn half-Heusler compound by first-principles calculations23Novel synthesis and processing effects on the figure of merit for NbCoSn, NbFeSb, and ZrNiSn based half-Heusler thermoelectrics27Coexistence of multiple phases in the half-Heusler materials Co(Ti,Zr)(Sn,Sb)7Search for half-metallicity in new ferrimagnetic quaternary MnXMoAl (X= Co and Ti) Heusler alloys: A DFT based investigation20Interfacial Reactivity of the Filled Skutterudite Smy(FexNi1−x)4Sb12 in Contact with Liquid In-Based Alloys and Sn3Defects engineering driven high power factor of ZrNiSn-based Half-Heusler thermoelectric materials28First-principles computation of new series of quaternary Heusler alloys CoScCrZ (Z = Al, Ga, Ge, In): a study of structural, magnetic, elastic and thermal response for spintronic devices27Structural, electronic and thermoelectric performance of narrow gap LuNiSb half Heusler compound: Potential thermoelectric material12First-principles study of electronic structure and thermoelectric properties of p-type XIrSb(X = Ti, Zr and Hf) half-Heusler compounds25High Thermoelectric Performance in n-Type Degenerate ZrNiSn-Based Half-Heusler Alloys Driven by Enhanced Weighted Mobility and Lattice Anharmonicity59Investigation of Electronic and Thermoelectric Properties of Bulk and [001] Thin Film Structures of Half-Heusler Compound TiNiSn: A DFT Study6Structural, electronic, mechanical, and thermoelectric properties of LiTiCoX (X = Si, Ge) compounds37Investigation of electronic, optical, and thermoelectric properties of new d0 half-metallic half-Heusler alloys SiLiX (X = Ca and Sr)19Role of R-f states on electronic structure and thermoelectric performance of RNiSb (R = Gd, Er and Lu) half Heusler compounds: narrow gap thermoelectric materials8Thermoelectric Generator: Materials and Applications in Wearable Health Monitoring Sensors and Internet of Things Devices118A Review of Lamellar Eutectic Morphologies for Enhancing Thermoelectric and Mechanical Performance of Thermoelectric Materials13Cobalt based new quaternary Heusler alloys for Spintronic and thermoelectric applications: an Ab-initio study32Narrow gap electronic structure and thermoelectric performance of p-type ErMSb (M = Ni, Pd) half Heusler compounds8Optical and thermal properties of the half-Heusler VFeSb and NbFeSb alloys7The Importance of Avoided Crossings in Understanding High Valley Degeneracy in Half‐Heusler Thermoelectric Semiconductors18An Insight into the Electronic, Optical and Transport Properties of a Half Heusler Alloy: NiVSi5In Situ Evolution of Secondary Metallic Phases in Off-Stoichiometric ZrNiSn for Enhanced Thermoelectric Performance34Mechanochemical Synthesis of Functional Layered Materials0Explaining the electronic band structure of half-Heusler thermoelectric semiconductors for engineering high valley degeneracy25Mapping Thermoelectric Transport in a Multicomponent Alloy Space15First-principles calculations to investigate new ferromagnetic quaternary Heusler alloys FeZrTiZ(Z=Si, Sn, Pb): Compatible for spin polarized device and waste heat recovery applications18Electronegativity effect of (Z S, O, F and Cl) doping on the electrical, electron density and optoelectronic properties of half-Heusler LiMgP: DFT overview13Electronic, Elastic, and Thermoelectric Properties of Half-Heusler Topological Semi-Metal HfIrAs from First-Principles Calculations17Combined Experimental and First Principles Study on Nanostructured NbFeSb Half-Heusler Alloy Synthesized by Mechanical Alloying12First Principles Study of Thermo-Physical and Opto-Electronic Properties Of Nacute, Nacuse and Nascsn as Potential Photovoltaics0A Comprehensive GGA Investigation on the Structural, Elastic, Electronic, and Magnetic Properties of Vanadium-Based Half-Heusler XVZ (X = Cr, Mn, Fe; Z = Sn, Sb) Compounds16Exploring the suitability of narrow-bandgap compounds for thermoelectric application2Elastic, anisotropic, lattice dynamics and electronic properties of XNiM and XNi2M (X = Ti, Zr, Hf; M = Sn, Ge, Si): DFT comparison study17Experimental validation and numerical assessment of a temperature-controlled thermoelectric generator concept aimed at maximizing performance under highly variable thermal load driving cycles14First‐Principles Study on Electronic and Thermal Transport Properties of FeRuTiX Quaternary Heusler Compounds (X=Si, Ge, Sn)9A theoretical investigation of 18-electron half-Heusler tellurides in terms of potential thermoelectric value6First-Principles study of the structural, electronic, elastic, lattice dynamics and thermoelectric properties of the newly predicted half-heusler alloys NaYZ (Z = Si, Ge, Sn)15Learning Chemical Compositions through Music0Predictive analysis of a new FeVTe alloy from first principles: An excellent choice for thermoelectric applications7Green Thermoelectric Materials and Nanocomposites2First principles study of thermo-physical and opto-electronic properties of NaCuTe, NaCuSe and NaScSn as potential photovoltaics10First-principles calculations to investigate structural, electronic, magnetic, thermodynamic, and thermoelectric properties of RbSrZ (Z = Ge and Sn) d-d half-Heuslers for renewable energy applications10Computational study of LiAlSi, LiAlGe and LiGaSi Half-Heusler alloys for opto-electronic applications16Narrow gap semiconductor to metal transition in GdNiSb under pressure2Entropy stabilized Heusler alloys for thermoelectric applications2Transport and optical study of mechanically stable novel RNiSb (R= Tb, Dy, Tm) half-Heusler compounds for thermoelectric and optoelectronic applications3First-principles calculations to investigate structural, mechanical, electronic, transport and thermoelectric properties of XTiPd(X=Si, Ge, Sn, Pb) Half Heusler alloys5Effect of Sb Doping on the Thermoelectric Properties of MNiSn (M=Ti, Zr, Hf) Half-Heusler Alloys Fabricated by a Rapid Solidification Process1A Review of Thermoelectric Generators for Automotive Waste Heat Recovery Systems1Ab Initio Investigation of Structural, Electronic, and Thermoelectric Properties of ScPdBi Half-Heusler Alloy0Radioisotope thermoelectric generators: Evolution, materials, and future prospects11Heusler alloy nanowires: Synthesis, properties, and applications0Transformation and phase separation of Mg 2 X (X = Si, Sn) solid solutions under Mg depletion and Mg excess0Optimized Thermoelectric Properties in Ta-Doped NbFeSb Alloys via the Lanthanide Contraction Effect for Wearable Applications5Metallic ferromagnetism and negative Poisson’s ratio in CoNiTe half-heusler alloy: insights from first-principles calculations1First-principles study of CuMnZ (Z = C, Si, Ge) half-heusler properties for thermoelectric and spintronics applications: exploring tunable functionalities0Comprehensive Investigation of Structural, Mechanical, Electronic, Phonon, Thermal, and Optical Properties of CrSnX (X = Pd, Pt) Half-Heusler Alloys: An Ab Initio Study0A first-principles study on multi-valley-boosted thermoelectric performance in strongly correlated half-Heusler VFeX (X = As, Sb)0

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  1. Thermoelectric Half-Heuslers: Synthesis, Processing, and Performance

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  2. An overview of advanced thermoelectric materials

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  3. Demixing and ordering in Ni(Ti,Zr)(Sb,Sn) half-Heusler materials

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  4. TiPdSn: A half Heusler compound with high thermoelectric performance

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  5. On the possibility of thermoelectricity in half Heusler XRuSb (X = V, Nb, Ta) materials: A first principles prospective

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  6. Thermoelectric Materials

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  7. Structural, electronic, mechanical, and thermoelectric properties of a novel half Heusler compound HfPtPb

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  8. High temperature thermoelectric performance of p-type TaRhSn half Heusler compound: A computational assessment

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  9. Ti based half Heusler compounds: A new on the screen with robustic thermoelectric performance

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  10. Giant thermoelectric performance of novel TaIrSn Half Heusler compound

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  11. Designing High-Efficiency Nanostructured Two-Phase Heusler Thermoelectrics

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  12. Thermoelectric response of quaternary Heusler compound CrVNbZn

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  13. Vanadium-Doping-Induced Resonant Energy Levels for the Enhancement of Thermoelectric Performance in Hf-Free ZrNiSn Half-Heusler Alloys

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  14. Analysis of electronic, thermal, and thermoelectric properties of the half-Heusler CrTiSi material using density functional theory

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  15. Band Structures and Transport Properties of High-Performance Half-Heusler Thermoelectric Materials by First Principles

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  16. Lanthanide Contraction as a Design Factor for High‐Performance Half‐Heusler Thermoelectric Materials

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  17. Estimation of electron-phonon coupling via moving least squares averaging: a method for fast-screening potential thermoelectric materials

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  18. Effect of secondary LuNiSn phase on thermoelectric properties of half-Heusler alloy LuNiSb

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  19. Zr vacancy interfaces: an effective strategy for collaborative optimization of ZrNiSn-based thermoelectric performance

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  20. Structural, Chemical, Electrical, and Thermal Properties of n-Type NbFeSb

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  21. Quantification of uncertainties in thermoelectric properties of materials from a first-principles prediction method: An approach based on Gaussian process regression

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  22. First-principles prediction of magnetically ordered half-metals above room temperature

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  23. Electronical and thermoelectric properties of half‐Heusler ZrNiPb under pressure in bulk and nanosheet structures for energy conversion

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  24. Band alignment and scattering considerations for enhancing the thermoelectric power factor of complex materials: The case of Co-based half-Heusler alloys

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  25. Optical and thermoelectric response of RhTiSb half-Heusler

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  26. Effects of Ta Substitution on the Microstructure and Transport Properties of Hf-Doped NbFeSb Half-Heusler Thermoelectric Materials

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  37. High Thermoelectric Performance in n-Type Degenerate ZrNiSn-Based Half-Heusler Alloys Driven by Enhanced Weighted Mobility and Lattice Anharmonicity

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  38. Investigation of Electronic and Thermoelectric Properties of Bulk and [001] Thin Film Structures of Half-Heusler Compound TiNiSn: A DFT Study

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  41. Role of R-f states on electronic structure and thermoelectric performance of RNiSb (R = Gd, Er and Lu) half Heusler compounds: narrow gap thermoelectric materials

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  49. In Situ Evolution of Secondary Metallic Phases in Off-Stoichiometric ZrNiSn for Enhanced Thermoelectric Performance

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