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RESEARCH PAPER · Joule · 2019

Double Half-Heuslers

Shashwat Anand, Max Wood, Yi Xia, Chris M. Wolverton, Gerald Jeffrey Snyder

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Double Half-HeuslersOriginalDesign of High‐Performance Disordered Half‐Heusler Thermoelectric Materials Using 18‐Electron Rule144Intrinsically Low Lattice Thermal Conductivity Derived from Rattler Cations in an AMM′Q3 Family of Chalcogenides45Impurity tracking enables synthesis of TiFe1-Ni Sb half-Heusler compounds with high purity16Thermal, electronic and thermoelectric properties of TiNiSn and TiCoSb based quaternary half Heusler alloys obtained from ab initio calculations27A high throughput search for efficient thermoelectric half-Heusler compounds33Machine Learning Chemical Guidelines for Engineering Electronic Structures in Half-Heusler Thermoelectric Materials50Prediction of improved thermoelectric performance by ordering in double half-Heusler materials59Structural configuration and tetragonal phase stability in the equiatomic quaternary Heusler compound TiZnMnSi11Thermoelectric transport of semiconductor full-Heusler VFe 2 Al58Experimental Realization of Heavily p-doped Half-Heusler CoVSn Compound11Enhanced Thermoelectric Properties in p‐Type Double Half‐Heusler Ti2−yHfyFeNiSb2−xSnx Compounds35Vibrational Entropy Stabilizes Distorted Half-Heusler Structures17Thermoelectric properties of half-Heusler high-entropy Ti2NiCoSn1-xSb1+ (x = 0.5, 1) alloys with VEC>1839Design of half-heusler thermoelectric compound TiFe0.5Ni0.5Sb with special quasi-random structure using 18-electron rule10Electronic structure, optical and vibrational properties of Ti2FeNiSb2 and Ti2Ni2InSb double half heusler alloys49Exploring thermoelectric properties and stability of half-Heusler PtXSn (X = Zr, Hf) semiconductors: A first principle investigation54Advances in half-Heusler alloys for thermoelectric power generation274Beyond 3D-traditional materials thermoelectric materials3Electronic Structure, Magnetism and Disorder Effect in Double Half-Heusler Alloy Mn 2FeCoSi 20Investigation of the half-metallicity, magnetism and spin transport properties of double half-Heusler alloys Mn 2 CoCrZ 2 (Z = P, As)34Recent developments in half-Heusler thermoelectric materials14Visualizing defect energetics16Enhanced thermoelectric performance in Ti(Fe, Co, Ni)Sb pseudo-ternary Half-Heusler alloys51Review of high-throughput computational design of Heusler alloys84Effect of Cu-doping on the magnetic and electrical transport properties of three-quarter Heusler alloy ZrCo1.5Sn4Half-Heusler thermoelectric materials133Charge-carrier-mediated lattice softening contributes to high zT in thermoelectric semiconductors79Accelerated discovery of a large family of quaternary chalcogenides with very low lattice thermal conductivity75Thermoelectrics by Computational Design: Progress and Opportunities43Dopant-segregation to grain boundaries controls electrical conductivity of n-type NbCo(Pt)Sn half-Heusler alloy mediating thermoelectric performance0Dopant-segregation to grain boundaries controls electrical conductivity of n-type NbCo(Pt)Sn half-Heusler alloy mediating thermoelectric performance55Effects of Doping Ni on the Microstructures and Thermoelectric Properties of Co-Excessive NbCoSn Half-Heusler Compounds33Six new transformation pathways connecting simple crystal structures and common intermetallic crystal structures20Self-Doping for Synergistically Tuning the Electronic and Thermal Transport Coefficients in n-Type Half-Heuslers6Effect of annealing on mechanical and thermoelectric properties of a Al2CoCrFeNi high-entropy alloy46A comprehensive computational investigations on the physical properties of TiXSb (X: Ru, Pt) half‐Heusler alloys and Ti2RuPtSb2 double half‐Heusler82Discovery of triple half-Heusler Mg 2 VNi 3 Sb 3 with low thermal conductivity18Ideal Quadratic Nodal Point with Large Surface Arc States in Half-Heusler Material Scbipt0Ideal Quadratic Nodal Point with Large Surface Arc States in Half-Heusler Material Scbipt0Improving the thermoelectric performance of ZrNi(In,Sb)-based double half-Heusler compounds42Rhodium-based half-Heusler alloys as thermoelectric materials10Thermoelectric property enhancement by merging bands in NbFeSb-based half-Heusler mixtures20Theoretical Insight into the Stability, Magneto-electronic and Thermoelectric Properties of XCrSb (X: Fe, Ni) Half-Heusler Alloys and Their Superlattices101Thermodynamic Guidelines for Maximum Solubility13Enhanced Thermoelectric Properties of Ti2FeNiSb2 Double Half‐Heusler Compound by Sn Doping32The Importance of Avoided Crossings in Understanding High Valley Degeneracy in Half‐Heusler Thermoelectric Semiconductors18Dwelling deep into the anisotropic transport of Zintl Ca3Sb22Zr-based quaternary half-Heusler alloy systems ZrNimX0.5Sb1.5−m (X Fe/In): Studies on phase evolution, crystal structures and electronic properties16Scale-invariant machine-learning model accelerates the discovery of quaternary chalcogenides with ultralow lattice thermal conductivity39Opto-electronic, thermodynamic and charge carriers transport properties of Ta2FeNiSn2 and Nb2FeNiSn2 double half-Heusler alloys33Electronic structure, magnetism and disorder effect in double half-Heusler alloy Mn2FeCoSi221Crystallographic design for half-Heuslers with low lattice thermal conductivity36Entropy engineering induced low thermal conductivity in medium-entropy (Zr, Ti, Hf)CoSb triple half-Heusler compounds20Designing vacancy-filled Heusler thermoelectric semiconductors by the Slater-Pauling rule22Entropy engineering: A simple route to both p- and n-type thermoelectrics from the same parent material29Computationally accelerated discovery of functional and structural Heusler materials14Explaining the electronic band structure of half-Heusler thermoelectric semiconductors for engineering high valley degeneracy25Prediction of the electronic structure, optical and vibrational properties of ScXCo2Sb2 (X = V, Nb and Ta) double half-Heusler alloys: a theoretical study15Reflections on one million compounds in the open quantum materials database (OQMD)49Structural Understanding of the Slater–Pauling Electron Count in Defective Heusler Thermoelectric TiFe1.5Sb as a Valence Balanced Semiconductor10MgPdSb─An Electron-Deficient Half-Heusler Phase5Quadratic nodal point with large surface arc states in half-Heusler material ScBiPt6Off‐Stoichiometry Quaternary Heusler‐Like Semiconductors with Magnetism and Disorder2Low Lattice Thermal Conductivity in a Wider Temperature Range for Biphasic-Quaternary (Ti,V)CoSb Half-Heusler Alloys19Atomic site-targeted doping in Ti2FeNiSb2 double half-Heusler alloys: zT improvement via selective band engineering and point defect scattering18First-principles investigation of thermoelectric properties of ternary ScNiSb and quaternary MgTiNi2Sb2 half-Heusler compounds: A comparative study2Alloyed triple half-Heuslers: a route toward high-performance thermoelectrics with intrinsically low lattice thermal conductivity10Enhancing the thermoelectric performance of a Ti 2 FeNiSb 2 double half-Heusler alloy through excess Ni-induced full-Heusler nanoprecipitates8Half-Heusler based multicomponent alloys for high temperature thermoelectric applications0Thermoelectric properties of the aliovalent half-Heusler alloy Zn 0.5 Ti 0.5 NiSb with intrinsic low thermal conductivity6Advancing thermoelectrics by suppressing deep-level defects in Pb-doped AgCrSe2 alloys1Structural, mechanical, electronic, and thermoelectric properties of TiZrCo2Bi2, TiHfCo2Bi2, and ZrHfCo2Bi2 double half Heusler semiconductors18Properties of the double half-heusler alloy ScNbNi2Sn2 with respect to structural, electronic, optical, and thermoelectric aspects24Enhanced Thermoelectric Properties of Zr0.85–xHfxNb0.15–yTayCoSb Medium-Entropy Alloys: Tradeoff between “What to Alloy” and “How Much to Alloy”21Structural parameters, electronic structure and linear optical functions of LuXCo2Sb2 (X = V, Nb and Ta) double half Heusler alloys33Asymmetric Thermoelectric Performance Tuning in Low-Cost ZrFexNi1–xSb Double Half-Heusler Materials33Mechanistic Insights into the Formation of Thermoelectric TiNiSn from In Situ Neutron Powder Diffraction13Analytical Solution of Bending, Buckling, and Vibration of Functionally Graded Nanobeams based on Nonlocal Elasticity1Effect of Aliovalent Doping on the Thermoelectric Performance of Double Half-Heusler Alloys15Half-metallic character and thermoelectric properties of the K2NaRbAs2 double half Heusler alloy15Selective Scatterings of Phonons and Electrons in Defective Half‐Heusler Nb 1− δ CoSb for the Figure of Merit zT > 117Opening the Bandgap of Metallic Half‐Heuslers via the Introduction of d–d Orbital Interactions32Machine learning prediction of thermal and elastic properties of double half-Heusler alloys22Structure and thermoelectric property evolution of TiFe1.1−xNixSb with the filling of Ni12Optoelectronic and thermoelectronic properties of 3d, 4d, and 5d based semiconductor half-Heuslers (Ni/Pd/Pt)ScSb with narrow bandgap22A novel valence-balanced double half-Heusler Ti2Zr2Hf2NbVFe5Ni3Sb8 alloy by high entropy engineering14Ab Initio Study of the Properties of Ti2PdFe(Ru)Sb2 Double Half-Heusler Semiconducting Alloys55Computational understanding and prediction of 8-electron half-Heusler compounds with unusual suppressed phonon conduction16Structural, optoelectronic, thermodynamic and thermoelectric properties of double half Heusler (DHH) Ti2FeNiSb2 and Ti2Ni2InSb compounds: A TB-mBJ study18Enhanced Thermoelectric Properties of Nb-Doped Ti(FeCoNi)Sb Pseudo-Ternary Half-Heusler Alloys Prepared Using the Microwave Method12Structure and thermoelectric properties of half-Heusler-like TiFeCu Sb alloys12Unlocking phonon properties of a large and diverse set of cubic crystals by indirect bottom-up machine learning approach30Electronic structure and elastic properties of double half-Heusler thermoelectric materials MgXY2Z2 (X=Zr/Hf, Y=Pd/Pt, Z=Bi/Sb)8The half-metallic ferromagnetic and thermoelectric responses of the potential thermo-spintronic compounds CrTiRhZ (Z: Al or Si) QHA42An Ab Initio Investigation of the Structural Stability, Thermodynamic, Optoelectronic, and Thermoelectric Properties of LuXNi2Sn2 (X = V, Nb, Ta) Double Half Heusler Materials21TaFeSb-Based Half-Heusler Thermoelectrics with High zT > 1 through the Alloying Effect16Theoretical investigation of the physical, mechanical, and thermal properties of Zr2XBiNi2 (X: Al, Ga) double half-Heusler alloys20Computational characterization of structural, optoelectronic and thermoelectric properties of some double half-Heusler alloys X 2 FeY′Sb 2 (X: Hf, Zr ;Y′: Ni, Pd)5Electronic, elastic, optic, thermal dynamic, and thermoelectric properties of the half-Heusler compounds ZrCoBi and TiCoBi8First-principles analysis of the structural, thermodynamic, elastic and thermoelectric properties of LuXCo2Sb2 (X = V, Nb and Ta) double half Heusler alloys10Bonding properties of Rubik's-cube-like Slater-Pauling Heusler semiconductors for thermoelectrics4Insight into physical properties of lutetium-based double half-Heusler alloys LuXCo2Bi2 (X = V, Nb and Ta)6Advancement in half-Heusler thermoelectric materials and strategies to enhance the thermoelectric performance65Computational and Data‐Driven Development of Thermoelectric Materials0Ab initio prediction of the structural, optoelectronic and thermoelectric properties of double half-Heusler (DHH) ScXRh2Bi2 (X = Nb, Ta) alloys DFT study results8Predictive study of the new double Half-Heusler compounds Hf2FeNiSb2, Nb2Co2GaSb and ScNbCo2Sb2, promising candidates for thermoelectric applications11Superconductivity–Electron Count Relationship in Heusler Phases─the Case of LiPd2Si6Achieving Compatible p/n-Type Half-Heusler Compositions in Valence Balanced/Unbalanced Mg1–xVxNiSb8Exploration of Higher-order Half-Heusler Thermoelectric Materials0Structure and Thermoelectric Properties of Mg1–xTixNiSb Quaternary Half-Heusler Alloys8Thermoelectric and Magnetic Properties of Biphasic ZrFe0.5Ni0.5Sb Double Half-Heusler and ZrNiSb Half-Heusler Induced by Co Doping13Exploring stable half-metallicity and magnetism of Cr-based double half-Heusler alloys and its high magnetoresistance ratio in magnetic tunnel junction9Half-Heusler thermoelectrics: Advances from materials fundamental to device engineering142The effect of preparation method on transport and thermoelectric properties of Hf1.75Ti0.25FeNiSb2-xInx double half-Heusler alloys1Double half Heusler (DHH) alloys with a high absorption coefficient shed light on the optoelectronic, thermoelectric, and structural, properties of X 4 Fe 2 Hf 4 Pt 2 (X = Bi, Sb), derived from DFT data analysis3Advanced thermoelectrics, What’s Next?3Electronic, optical, elastic, and thermal properties of the half-Heusler-derived Ti2FeNiSb2: A DFT study14Tailoring the physical characteristics of ScTaPd2Sn2 and ScTaPt2Sn2 double half-Heusler compound for thermoelectric applications4Improving thermoelectric properties in double half-Heusler M8FexNi8−xSb8 (M = TiZrHfNb)-InSb compounds via synergistic multiscale defects and high-mobility carrier injection5Nanostructuring of AlSiCrMnFeNiCu High‐Entropy Alloy via Cryomilling: Exploring Structural, Magnetic, and Thermoelectric Properties7Strategic Design and Mechanistic Understanding of Vacancy‐Filling Heusler Thermoelectric Semiconductors12Double half-Heusler alloys X 2 Ni 2 InSb ( X = Zr , Hf ) with promising thermoelectric performance: The role of varying structural phases14Ideal quadratic nodal point in half-Heusler semimetal LaPtBi2Ab initio investigation of the structural, mechanical, electronic, thermodynamic, and optical properties of V2FeNiGe2 and Hf2FeNiSb2 double half-Heusler compounds7Semiconducting Heusler Compounds beyond the Slater-Pauling Rule11Entropy stabilized Heusler alloys for thermoelectric applications2Weyl Characteristics Induced an Anomalous Hall Effect in Double Half-Heusler Alloy Cr2FeCoAs2: A Density-Functional Study8Effects of the Fe/Ni ratio in double half-Heusler composition HfFe 1− x Ni x Sb10Ab Initio Study of the Electron Structure and Magnetic and Caloric Properties of FeRhPb1 – xSnx Alloys0Thermoelectric Properties of Double Half-Heusler Ti2MnNiSi2 Alloy2Discovery of (Sc,V)CoSb double half-Heusler alloys with low lattice thermal conductivity9Achieving high thermoelectric performance of triple half-Heusler compositions enabled by high-throughput screening3Entropy-stabilized ZrHfCoNiSnSb half-Heusler alloy for thermoelectric applications: a theoretical prediction6Experimental and theoretical determination of the Grüneisen parameter to analyze the density effect on anharmonicity and thermal conductivity in the NbCoSb system3Pivotal role of Sb vacancies in quaternary half-Heusler thermoelectrics7Wide-ranging predictions of new stable compounds powered by recommendation engines12Exploring composition space by Nb and Sn substitution, microstructure and Seebeck behaviour in Zr2FeNiSb2 double half-Heusler compound4Elucidating the Role of Hierarchical Bonding, Electronegativity, and Chemical Pressure on the Thermoelectric Properties of Double Half Heuslers2Comprehensive Study of ZrNiIn0.5Sb0.5 Double Half-Heusler Properties for Thermoelectric and Spintronics Applications: Intrinsic Homogeneity Optimization and Extrinsic Sc Doping Effects5Electronic Thermoelectric Properties of MgXY2Z2 Double Half-Heusler Alloys (X = Zr/Hf, Y = Pd/Pt, Z = Bi/Sb)0Thermoelectric Transport in Ru 2 Ti Si Full-Heusler Compounds6Entropy Engineering in the Off-Stoichiometric Ti2NiCoSn0.5Sb1.5 Double Half-Heusler Alloy5Ab Initio Investigation of the Stability, Electronic, Mechanical, and Transport Properties of New Double Half Heusler Alloys Ti2Pt2ZSb (Z = Al, Ga, In)10Tunable Vacancy Order and Emergent Functionalities in Half‐Heusler Crystals14Investigation of the structural, electronic, magnetic, and mechanical characteristics of double half-Heusler alloys V2Ni2Z′Z′′ (Z′ = Al, Ga and Z′′ = Sb, Sn) using ab initio computational methods5Stabilization of 19‐Electron Half‐Heuslers: Vacancy Filling as a Pathway Toward Robust Thermoelectric Semiconductors5Advanced materials for next-generation devices: insights into the structural, optical, and thermoelectric properties of Hf2Pd2AlBi and Hf2Pd2AlSb alloys5Theoretical prediction of electronic and thermal transport properties of the double half-Heusler compounds X 2 FeNiSn 2 ( X = Ta , Nb , V )6First-principles calculations to investigate structural, electronic, optical, and elastic properties of RbBaX (X= P, As, Sb, Bi) alloys for optoelectronic applications2Insight into half-metallicity, electronic structure, and thermal transport properties of FeRhGa 1 − x As x Heusler alloys1

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  1. Design of High‐Performance Disordered Half‐Heusler Thermoelectric Materials Using 18‐Electron Rule

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  2. Intrinsically Low Lattice Thermal Conductivity Derived from Rattler Cations in an AMM′Q3 Family of Chalcogenides

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  3. Impurity tracking enables synthesis of TiFe1-Ni Sb half-Heusler compounds with high purity

    Materials Today Physics · 2019-12-01

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  4. Thermal, electronic and thermoelectric properties of TiNiSn and TiCoSb based quaternary half Heusler alloys obtained from ab initio calculations

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  5. A high throughput search for efficient thermoelectric half-Heusler compounds

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  6. Machine Learning Chemical Guidelines for Engineering Electronic Structures in Half-Heusler Thermoelectric Materials

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  7. Prediction of improved thermoelectric performance by ordering in double half-Heusler materials

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  8. Structural configuration and tetragonal phase stability in the equiatomic quaternary Heusler compound TiZnMnSi

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  9. Thermoelectric transport of semiconductor full-Heusler VFe 2 Al

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  10. Experimental Realization of Heavily p-doped Half-Heusler CoVSn Compound

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  11. Enhanced Thermoelectric Properties in p‐Type Double Half‐Heusler Ti2−yHfyFeNiSb2−xSnx Compounds

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  12. Vibrational Entropy Stabilizes Distorted Half-Heusler Structures

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  13. Thermoelectric properties of half-Heusler high-entropy Ti2NiCoSn1-xSb1+ (x = 0.5, 1) alloys with VEC>18

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  14. Design of half-heusler thermoelectric compound TiFe0.5Ni0.5Sb with special quasi-random structure using 18-electron rule

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  15. Electronic structure, optical and vibrational properties of Ti2FeNiSb2 and Ti2Ni2InSb double half heusler alloys

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  16. Exploring thermoelectric properties and stability of half-Heusler PtXSn (X = Zr, Hf) semiconductors: A first principle investigation

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  17. Advances in half-Heusler alloys for thermoelectric power generation

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  18. Beyond 3D-traditional materials thermoelectric materials

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  19. Electronic Structure, Magnetism and Disorder Effect in Double Half-Heusler Alloy Mn 2FeCoSi 2

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  20. Investigation of the half-metallicity, magnetism and spin transport properties of double half-Heusler alloys Mn 2 CoCrZ 2 (Z = P, As)

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  21. Recent developments in half-Heusler thermoelectric materials

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  22. Visualizing defect energetics

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  23. Enhanced thermoelectric performance in Ti(Fe, Co, Ni)Sb pseudo-ternary Half-Heusler alloys

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  24. Review of high-throughput computational design of Heusler alloys

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  25. Effect of Cu-doping on the magnetic and electrical transport properties of three-quarter Heusler alloy ZrCo1.5Sn

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  26. Half-Heusler thermoelectric materials

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  27. Charge-carrier-mediated lattice softening contributes to high zT in thermoelectric semiconductors

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  28. Accelerated discovery of a large family of quaternary chalcogenides with very low lattice thermal conductivity

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  30. Dopant-segregation to grain boundaries controls electrical conductivity of n-type NbCo(Pt)Sn half-Heusler alloy mediating thermoelectric performance

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  31. Dopant-segregation to grain boundaries controls electrical conductivity of n-type NbCo(Pt)Sn half-Heusler alloy mediating thermoelectric performance

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  32. Effects of Doping Ni on the Microstructures and Thermoelectric Properties of Co-Excessive NbCoSn Half-Heusler Compounds

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  33. Six new transformation pathways connecting simple crystal structures and common intermetallic crystal structures

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  34. Self-Doping for Synergistically Tuning the Electronic and Thermal Transport Coefficients in n-Type Half-Heuslers

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  35. Effect of annealing on mechanical and thermoelectric properties of a Al2CoCrFeNi high-entropy alloy

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  36. A comprehensive computational investigations on the physical properties of TiXSb (X: Ru, Pt) half‐Heusler alloys and Ti2RuPtSb2 double half‐Heusler

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  37. Discovery of triple half-Heusler Mg 2 VNi 3 Sb 3 with low thermal conductivity

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  38. Ideal Quadratic Nodal Point with Large Surface Arc States in Half-Heusler Material Scbipt

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  39. Ideal Quadratic Nodal Point with Large Surface Arc States in Half-Heusler Material Scbipt

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  40. Improving the thermoelectric performance of ZrNi(In,Sb)-based double half-Heusler compounds

    Journal of Materials Chemistry A · 2022-01-01

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  41. Rhodium-based half-Heusler alloys as thermoelectric materials

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  45. Enhanced Thermoelectric Properties of Ti2FeNiSb2 Double Half‐Heusler Compound by Sn Doping

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  48. Zr-based quaternary half-Heusler alloy systems ZrNimX0.5Sb1.5−m (X Fe/In): Studies on phase evolution, crystal structures and electronic properties

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