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RESEARCH PAPER · Journal of Materials Chemistry C · 2016

A novel p-type half-Heusler from high-throughput transport and defect calculations

Sandip Bhattacharya, Georg K. H. Madsen

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A novel p-type half-Heusler from high-throughput transport and defect calculationsOriginalOn the Half-Heusler compounds Nb1-x{Ti,Zr,Hf}xFeSb: Phase relations, thermoelectric properties at low and high temperature, and mechanical properties68Materials Screening for the Discovery of New Half-Heuslers: Machine Learning versus ab Initio Methods105Oxidation of half-Heusler NiTiSn materials: Implications for thermoelectric applications39Electronic fitness function for screening semiconductors as thermoelectric materials131Ab initio design of new cobalt-based half-Heusler materials for thermoelectric applications34Impact of Nb vacancies and p-type doping of the NbCoSn–NbCoSb half-Heusler thermoelectrics42Native defects and impurity band behavior in half-Heusler thermoelectric NbFeSb10Synthesis and Thermoelectric Properties of Ni-Doped ZrCoSb Half-Heusler Compounds34Band structure and thermoelectric properties of half-Heusler semiconductors from many-body perturbation theory57High performance p-type half-Heusler thermoelectric materials90Thermoelectric and optical properties of half-Heusler compound TaCoSn: A first-principle study34Band Structures and Transport Properties of High-Performance Half-Heusler Thermoelectric Materials by First Principles66FeTaSb and FeMnTiSb as promising thermoelectric materials: An ab initio approach40First-principles study of elastic, electronic, thermodynamic, and thermoelectric transport properties of TaCoSn102A Study of the Utility of a Machine-Learning Approach Applied to the Prediction of Site Occupancy and New Members of the Half-Heusler Family0Thermoelectric transport trends in group 4 half-Heusler alloys22Discovery of TaFeSb-based half-Heuslers with high thermoelectric performance386Huge power factor in p-type half-Heusler alloys NbFeSb and TaFeSb64First-principles prediction of magnetically ordered half-metals above room temperature24Physical, electronic and thermoelectric properties of [001] surfaces of TiCoSb half-Heusler compound5Optoelectronic and transport properties of Fe2TiGe with the Tran-Blaha modified Becke-Johnson potential0Novel half-metallic L21 structured full-Heusler compound for promising spintronic applications: A DFT-based computer simulation66Thermoelectric Half-Heusler compounds TaFeSb and Ta1-xTixFeSb (0 ≤ x ≤ 0.11): Formation and physical properties25Electrical Property Dominated Promising Half-Heusler Thermoelectrics through High-Throughput Material Computations42Electronic structure as a guide in screening for potential thermoelectrics: Demonstration for half-Heusler compounds50Thermoelectric transport trends in group 4 half-Heusler alloys28Determination of structural disorder in Heusler-type phases17Effects of Ta Substitution on the Microstructure and Transport Properties of Hf-Doped NbFeSb Half-Heusler Thermoelectric Materials20A high throughput search for efficient thermoelectric half-Heusler compounds33Prediction of improved thermoelectric performance by ordering in double half-Heusler materials59Thermoelectric properties of n-type half-Heusler NbCoSn with heavy-element Pt substitution71WIEN2k: An APW+lo program for calculating the properties of solids2696Study on thermoelectric properties of CrI3 monolayer14Spin-orbit coupling effect on the thermopower and power factor of CoSbS10Improved Thermoelectric Performance in N-Type Half-Heusler NbCoSn by Heavy-Element Pt Doping0Vibrational Entropy Stabilizes Distorted Half-Heusler Structures17First principle study of intrinsic point defects in Zintl-phase thermoelectric Eu2ZnSb29High-throughput screening of quaternary compounds and new insight for excellent thermoelectric performance0High-throughput design of magnetic materials52Probing the martensite transition and thermoelectric properties of Co x Ta Z ( Z = Si, Ge, Sn and x = 1, 2): a study based on density functional theory10Thermoelectric and Piezoelectric Properties in Half-Heusler Compounds TaXSn (X = Co, Rh and Ir) Based on Ab Initio Calculations29Electronic fitness function, effective mass and thermoelectric properties of Rh-based (-ScTe; -TiSb; -VSn) alloys for thermoelectric generator applications8A DFT based computation of structural, elastic and mechanical properties of VCo2Al2High-throughput design of magnetic materials3Review of high-throughput computational design of Heusler alloys84Decisive role of interstitial defects in half-Heusler semiconductors: An ab initio study13Efficient calculation of carrier scattering rates from first principles685Theoretical investigation of thermal transport in novel semiconductors with point defects0Effects of doping substitutions on the thermal conductivity of half-Heusler compounds18Thermoelectrics by Computational Design: Progress and Opportunities43A DFT Study of Structural, Elastic, Thermodynamic, Magneto-optical, and Electrical Properties of Double-Perovskite Bi2CrMO6 (M = Zn, Ni) Using GGA and TB-mBj Functionals34Chemical Bonding Origin of the Thermoelectric Power Factor in Half-Heusler Semiconductors34Effects of Doping Ni on the Microstructures and Thermoelectric Properties of Co-Excessive NbCoSn Half-Heusler Compounds33Discarded gems: Thermoelectric performance of materials with band gap emerging at the hybrid-functional level9Unravelling the phonon scattering mechanism in half-Heusler alloys ZrCo1− x Ir x Sb (x = 0, 0.1 and 0.25)10Inspecting the electronic structure and thermoelectric power factor of novel p-type half-Heuslers87Enhancement of Thermoelectric Properties in n-type NbCoSn Half-Heusler Compounds via Ta Alloying24High-Throughput Screening of Quaternary Compounds and New Insights for Excellent Thermoelectric Performance13First-principle investigation on the thermoelectric properties of XCoGe (X = V, Nb, and Ta) half-Heusler compounds26Grain boundary in NbCo(Pt)Sn half-Heusler compounds: Segregation and solute drag on grain boundary migration17Thermoelectric property enhancement by merging bands in NbFeSb-based half-Heusler mixtures20The Importance of Avoided Crossings in Understanding High Valley Degeneracy in Half‐Heusler Thermoelectric Semiconductors18Investigation of mechanical, lattice dynamical, electronic and thermoelectric properties of half Heusler chalcogenides: A DFT study8Chemical Interpretation of Charged Point Defects in Semiconductors: A Case Study of Mg 2 Si9Probing Optoelectronic and Thermoelectric Properties of Lead-Free Perovskite SnTiO3: HSE06 and Boltzmann Transport Calculations21Heusler alloys: Past, properties, new alloys, and prospects267First-principles calculations to investigate structural, electronic, mechanical, optical, thermophysical and vibrational properties of TaFeSb3Effects of V Alloying on Thermoelectric Properties of NbFeSb Half-Heusler Materials Codoped with Ti, Zr, and Sn0Iron‐based Semiconducting Half‐Heusler Alloys for Thermoelectric Applications11Search for semiconducting materials among 18-electron half-Heusler alloys17First-principles investigations of structural, electronic, vibrational, and thermoelectric properties of half-Heusler VYGe(Y=Rh, Co, Ir)compounds12Role of volume change on the physics of thermoelectric half-Heusler compounds9Optimizing thermoelectric properties of CoTiP half-Heusler via doping with Br-, Se- and Ge atoms using first principle study8P-type dopability in Half-Heusler thermoelectric semiconductors12Rhombohedral Ba2NbBO6 (B = As, Sb, and Bi) Double Perovskites’ Elastic, Thermodynamic, and Directional Thermoelectric Properties4Tailoring the phase transitions in Mn doped SiTiPd half Heusler Alloy—A first principles insight0Unveiling the Thermoelectric Properties of Some Bismuth Based Half Heuslers: A First‐Principles Perspective2Carrier scattering considerations and thermoelectric power factors of half-Heuslers3First-principles characterization of the native defect landscape across ZrIrSb and related half-Heusler chemistries0Iron based efficient room temperature thermoelectric materials: a DFT study on FeXSn (X = Nb, Ta) half-Heusler alloys0Recent advances and challenges in thermoelectrics toward near-room-temperature and high-temperature applications20Beyond predicted zT: Machine learning strategies for the experimental discovery of thermoelectric materials4Defect‐Assisted Ultrahigh zT of TaFeSb Based Half‐Heuslers1Efficient Descriptors for the Power Factor of Thermoelectric Materials0Insights into neutral vacancies and antisite defects and their defect engineering in TiIrSb half-Heusler alloy: first-principles electronic and optical effects0

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  1. On the Half-Heusler compounds Nb1-x{Ti,Zr,Hf}xFeSb: Phase relations, thermoelectric properties at low and high temperature, and mechanical properties

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  2. Materials Screening for the Discovery of New Half-Heuslers: Machine Learning versus ab Initio Methods

    The Journal of Physical Chemistry B · 2017-07-25

    Fleur Legrain, Jesús Carrete, Ambroise van Roekeghem, Georg K. H. Madsen, Natalio Mingo

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  3. Oxidation of half-Heusler NiTiSn materials: Implications for thermoelectric applications

    Intermetallics · 2017-10-02

    A. Berche, Philippe Jund

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  4. Electronic fitness function for screening semiconductors as thermoelectric materials

    Physical Review Materials · 2017-11-17

    Guangzong Xing, Jifeng Sun, Yuwei Li, Xiaofeng Fan, Weitao Zheng, David Joseph Singh

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  5. Ab initio design of new cobalt-based half-Heusler materials for thermoelectric applications

    Physical Review Materials · 2017-12-12

    Mohd Zeeshan, Harish K. Singh, Jeroen van den Brink, Hem C. Kandpal

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  6. Impact of Nb vacancies and p-type doping of the NbCoSn–NbCoSb half-Heusler thermoelectrics

    Physical Chemistry Chemical Physics · 2018-01-01

    Daniella A. Ferluccio, Ronald I. Smith, Jim Buckman, Jan‐Willem G. Bos

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  7. Native defects and impurity band behavior in half-Heusler thermoelectric NbFeSb

    Physical Chemistry Chemical Physics · 2018-01-01

    Yefan Tian, Hangtian Zhu, Wuyang Ren, Nader Ghassemi, Emily Conant, Zhiming Wang, Zhifeng Ren, Joseph H. Ross

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  8. Synthesis and Thermoelectric Properties of Ni-Doped ZrCoSb Half-Heusler Compounds

    Metals · 2018-01-17

    Degang Zhao, Lin Wang, Lin Bo, Di Wu

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  9. Band structure and thermoelectric properties of half-Heusler semiconductors from many-body perturbation theory

    Physical review. B./Physical review. B · 2018-01-24

    Maedeh Zahedifar, Peter Kratzer

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  10. High performance p-type half-Heusler thermoelectric materials

    Journal of Physics D Applied Physics · 2018-01-24

    Junjie Yu, Kaiyang Xia, Xinbing Zhao, Tiejun Zhu

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  11. Thermoelectric and optical properties of half-Heusler compound TaCoSn: A first-principle study

    Journal of Alloys and Compounds · 2018-05-07

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

    Materials · 2018-05-19

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  13. FeTaSb and FeMnTiSb as promising thermoelectric materials: An ab initio approach

    Physical Review Materials · 2018-06-25

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  14. First-principles study of elastic, electronic, thermodynamic, and thermoelectric transport properties of TaCoSn

    Results in Physics · 2018-06-28

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  15. A Study of the Utility of a Machine-Learning Approach Applied to the Prediction of Site Occupancy and New Members of the Half-Heusler Family

    ERA: Education and Research Archive (University of Alberta) · 2019-01-01

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  16. Thermoelectric transport trends in group 4 half-Heusler alloys

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    Kristian Berland, Nina Shulumba, Olle Hellman, Clas Persson, Ole Martin Løvvik

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  17. Discovery of TaFeSb-based half-Heuslers with high thermoelectric performance

    Nature Communications · 2019-01-11

    Hangtian Zhu, Jun Mao, Yuwei Li, Jifeng Sun, Yumei Wang, Qing Zhu, Guannan Li, Qichen Song, Jiawei Zhou, Yuhao Fu, Ran He, Tian Tong, Zihang Liu, Wuyang Ren, Youyong Li, Zhiming Wang, Jun Luo, A. V. Sotnikov, Jiming Bao, Kornelius Nielsch, Gang Chen, David Joseph Singh, Zhifeng Ren

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  18. Huge power factor in p-type half-Heusler alloys NbFeSb and TaFeSb

    Journal of Physics Materials · 2019-04-08

    Genadi Naydenov, Philip J. Hasnip, Vlado K. Lazarov, Matt I. J. Probert

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

    Journal of Materiomics · 2019-04-11

    M. A. Sattar, Shabir Ahmad, Fayyaz Hussain, Claudio Cazorla

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  20. Physical, electronic and thermoelectric properties of [001] surfaces of TiCoSb half-Heusler compound

    Materials Research Express · 2019-04-24

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  21. Optoelectronic and transport properties of Fe2TiGe with the Tran-Blaha modified Becke-Johnson potential

    arXiv (Cornell University) · 2019-05-05

    Md.A. Hossain, Noman, M. A. Al, Md. Taslimur Rahman

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  22. Novel half-metallic L21 structured full-Heusler compound for promising spintronic applications: A DFT-based computer simulation

    Journal of Magnetism and Magnetic Materials · 2019-05-09

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  23. Thermoelectric Half-Heusler compounds TaFeSb and Ta1-xTixFeSb (0 ≤ x ≤ 0.11): Formation and physical properties

    Intermetallics · 2019-05-17

    A. Grytsiv, В.В. Ромака, N. Watson, Gerda Rogl, H. Michor, B. Hinterleitner, S. Puchegger, Ernst Bauer, Peter Franz Rogl

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  24. Electrical Property Dominated Promising Half-Heusler Thermoelectrics through High-Throughput Material Computations

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

    Physical review. B./Physical review. B · 2019-08-12

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  26. Thermoelectric transport trends in group 4 half-Heusler alloys

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  27. Determination of structural disorder in Heusler-type phases

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

    ACS Applied Energy Materials · 2019-11-04

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

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

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  31. Thermoelectric properties of n-type half-Heusler NbCoSn with heavy-element Pt substitution

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  32. WIEN2k: An APW+lo program for calculating the properties of solids

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  33. Study on thermoelectric properties of CrI3 monolayer

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  34. Spin-orbit coupling effect on the thermopower and power factor of CoSbS

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  35. Improved Thermoelectric Performance in N-Type Half-Heusler NbCoSn by Heavy-Element Pt Doping

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  36. Vibrational Entropy Stabilizes Distorted Half-Heusler Structures

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  37. First principle study of intrinsic point defects in Zintl-phase thermoelectric Eu2ZnSb2

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  38. High-throughput screening of quaternary compounds and new insight for excellent thermoelectric performance

    arXiv (Cornell University) · 2020-08-02

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  39. High-throughput design of magnetic materials

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  40. Probing the martensite transition and thermoelectric properties of Co x Ta Z ( Z = Si, Ge, Sn and x = 1, 2): a study based on density functional theory

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  41. Thermoelectric and Piezoelectric Properties in Half-Heusler Compounds TaXSn (X = Co, Rh and Ir) Based on Ab Initio Calculations

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  42. Electronic fitness function, effective mass and thermoelectric properties of Rh-based (-ScTe; -TiSb; -VSn) alloys for thermoelectric generator applications

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  44. High-throughput design of magnetic materials

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

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  46. Decisive role of interstitial defects in half-Heusler semiconductors: An ab initio study

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  47. Efficient calculation of carrier scattering rates from first principles

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  48. Theoretical investigation of thermal transport in novel semiconductors with point defects

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  49. Effects of doping substitutions on the thermal conductivity of half-Heusler compounds

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  50. Thermoelectrics by Computational Design: Progress and Opportunities

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