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RESEARCH PAPER · Journal of Physics D Applied Physics · 2019

Effect of M elements (M = Ti, Zr, and Hf) on thermoelectric performance of the half-Heusler compounds MCoBi

Hao Ma, Chuan‐Lu Yang, Meishan Wang, Xiao‐Guang Ma, Yougen Yi

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Effect of M elements (M = Ti, Zr, and Hf) on thermoelectric performance of the half-Heusler compounds MCoBiOriginalElectrical Property Dominated Promising Half-Heusler Thermoelectrics through High-Throughput Material Computations42Remarkably High Thermoelectric Efficiencies of the Half-Heusler Compounds BXGa (X = Be, Mg, and Ca)64Thermoelectric properties of doped β-InSe by Bi: First principle calculations19Investigation of structural, electronic, magnetic and lattice dynamical properties for XCoBi (X: Ti, Zr, Hf) Half-Heusler compounds52Thermoelectric performance of BaBiNa and SrBiNa: A first-principle study12Advances in half-Heusler alloys for thermoelectric power generation274Complementary effect of co-doping aliovalent elements Bi and Sb in self-compensated SnTe-based thermoelectric materials61Explanation for the conductivity difference of half-Heusler transparent conductors via ionization energy9A first-principles study of the structural, electronic, optical, and vibrational properties for paramagnetic half-Heusler compound TiIrBi by GGA and GGA + mBJ functional25High thermoelectric performance of half-Heusler Zr X Pb ( X = Ni, Pd, and Pt) compounds from first principle calculation20Magnetic structure, mechanical stability and thermoelectric properties of VTiRhZ (Z = Si, Ge, Sn) quaternary Heusler alloys: first-principles calculations23First-principles calculations to investigate Zr substitution enhanced thermoelectric performance of p-type ZrxHf1−xCoBi (x = 0,0.25,0.5,0.75,1) compounds17First-principles investigations on the structural stability, thermophysical and half-metallic properties of the half-Heusler CrMnS alloy158First-principle investigation on the thermoelectric properties of XCoGe (X = V, Nb, and Ta) half-Heusler compounds26First-principles investigations of the electronic, magnetic and thermoelectric properties of VTiRhZ (Z= Al, Ga, In) Quaternary Heusler alloys31Electronic Structures and Thermoelectric Properties of Heavily Doped N-Type Zrcobi from First Principles Calculations5Computational prediction of high thermoelectric performance in MPtSn (M = Ti, Zr, and Hf) half-Heusler compounds by first-principle study12First-principles investigations of Zr-based quaternary Heusler alloys for spintronic and thermoelectric applications31First-principle investigation on the thermoelectric and electronic properties of HfCoX (X=As, Sb, Bi) half-Heusler compounds18Effects of Different Pressing Process on the Microstructure and Thermoelectric Properties of TiNiSn1-xTex Half-Heusler Alloy Prepared by Microwave Method5Structural, mechanical, electronic, and thermoelectric properties of TiZrCo2Bi2, TiHfCo2Bi2, and ZrHfCo2Bi2 double half Heusler semiconductors18First-Principle Calculations to Investigate the Elastic, Thermoelectric, and Electronic Performances of XRhSn (X = V, Nb, Ta) Half-Heusler Compounds4High-Throughput Exploration of Half-Heusler Phases for Thermoelectric Applications6Electronic, elastic, optic, thermal dynamic, and thermoelectric properties of the half-Heusler compounds ZrCoBi and TiCoBi8First Principle Investigations on Structural, Mechanical, Electronic, And Thermoelectric Properties of XCoP (XTi, Zr, Hf) Half Heusler Alloys for Energy Recovery Application24Structural, phononic, opto-electronic and elasto-mechanical properties of LiXBe (X = N, P) half Heusler compounds19Optoelectronics and thermoelectric performances in CuX (X = F, Cl, Br, and I)1Theoretical Investigations of the Structural, Dynamical, Electronic, Magnetic, and Thermoelectric Properties of CoMRhSi (M = Cr, Mn) Quaternary Heusler Alloys9Influence of Strain on Thermoelectric Properties of NaYX (X=C,Ge) Half-Heusler Compounds5Unravelling the structural, electronic, mechanical and thermoelectric properties of half-Heusler alloys NaYX (X = C, Si, Ge, Sn)5Structural, Mechanical, and Thermoelectric Properties of Quaternary Heusler Compounds CuCoZrZ (Z = Sn, Pb): A First‐Principles Investigation2Strain trailing band engineering and phonon transport of high ZT ZrCoBi half-Heusler alloy: a mechanistic understanding from first principles5Ab Initio Investigation of the Stability, Electronic, Mechanical, and Transport Properties of New Double Half Heusler Alloys Ti2Pt2ZSb (Z = Al, Ga, In)10Tailoring the physical characteristics of novel quaternary RuMnCrSi and NiMnCrAl compounds for spintronic and thermoelectric applications8Research progress on Mn-based and Co-based Full-Heusler alloys4High ZT and low lattice thermal conductivity in defective half-Heusler Zr 0.75 PtSb 1 − x Bi x alloys: promising for mid- and high-temperature thermoelectric applications2Comprehensive First-Principles Study of Structural, Electronic, Mechanical, Optical, and Thermoelectric Properties of Fe-Based Half-Heusler Compounds4First-principles investigation of thermoelectric properties in XFe0.5Ni0.5Z (X=Ti, Zr, Hf; Z=Sb, Bi) double half-Heusler: ZrFe0.5Ni0.5Bi with high and symmetric ZT in both n/p-type configurations0Enhancement of the Thermoelectricity in Half‐Heusler TaRuAs by Substitutional Doping0First-principles insights into the mechanical, vibrational, optoelectronic, and thermoelectric properties of half-Heusler TiXAs (X = Co and Rh)1The Impact of Spin–Orbit Coupling on the Structural, Mechanical, Electronic, and Optical Properties of MCoBi (M = Ti, Zr, Hf) Half-Heusler Compounds: A FP-LAPW Study0TiCoX (X=As, Sb, Bi): Influence of pnictogen substitution on thermodynamic stability and thermoelectric performance0Ab initio exploration of promising double half-Heusler Ti 2 Y 2 AlSb (Y=Pd, Pt) alloys: unveiling stability, electronic, mechanical and superior thermoelectric performance0

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

    The Journal of Physical Chemistry C · 2019-07-10

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  2. Remarkably High Thermoelectric Efficiencies of the Half-Heusler Compounds BXGa (X = Be, Mg, and Ca)

    ACS Applied Materials & Interfaces · 2020-01-10

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  3. Thermoelectric properties of doped β-InSe by Bi: First principle calculations

    Physica B Condensed Matter · 2020-03-21

    Raad Edaan Haleoot, Bothina A. Hamad

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  4. Investigation of structural, electronic, magnetic and lattice dynamical properties for XCoBi (X: Ti, Zr, Hf) Half-Heusler compounds

    Physica B Condensed Matter · 2020-03-23

    Gökhan Sürücü, M. Isik, Abdullah Candan, Xiaotian Wang, Hasan Huseyin Gullu

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  5. Thermoelectric performance of BaBiNa and SrBiNa: A first-principle study

    Materials Today Communications · 2020-12-22

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

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  7. Complementary effect of co-doping aliovalent elements Bi and Sb in self-compensated SnTe-based thermoelectric materials

    Journal of Materials Chemistry C · 2021-01-01

    Samuel Kimani Kihoi, U. Sandhya Shenoy, D. Krishna Bhat, Ho Seong Lee

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  8. Explanation for the conductivity difference of half-Heusler transparent conductors via ionization energy

    Physical Chemistry Chemical Physics · 2021-01-01

    Mi Zhong, Wei Dong Zeng, Fusheng Liu, Bin Tang, Qi‐Jun Liu

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  9. A first-principles study of the structural, electronic, optical, and vibrational properties for paramagnetic half-Heusler compound TiIrBi by GGA and GGA + mBJ functional

    Materials Today Communications · 2021-03-11

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  10. High thermoelectric performance of half-Heusler Zr X Pb ( X = Ni, Pd, and Pt) compounds from first principle calculation

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  11. Magnetic structure, mechanical stability and thermoelectric properties of VTiRhZ (Z = Si, Ge, Sn) quaternary Heusler alloys: first-principles calculations

    Applied Physics A · 2021-09-28

    Hind Alqurashi, Bothina A. Hamad

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  12. First-principles calculations to investigate Zr substitution enhanced thermoelectric performance of p-type ZrxHf1−xCoBi (x = 0,0.25,0.5,0.75,1) compounds

    Physics Letters A · 2021-11-17

    Quanwei Jiang, Rundong Wan, Zhengfu Zhang, Ying Lei, Guocai Tian

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  13. First-principles investigations on the structural stability, thermophysical and half-metallic properties of the half-Heusler CrMnS alloy

    Optical and Quantum Electronics · 2021-11-24

    Mehreen Javed, M. A. Sattar, Maamar Benkraouda, Noureddine Amrane

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  14. First-principle investigation on the thermoelectric properties of XCoGe (X = V, Nb, and Ta) half-Heusler compounds

    Materials Science in Semiconductor Processing · 2021-12-07

    Xilin Xiong, Rundong Wan, Zhengfu Zhang, Ying Lei, Guocai Tian

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  15. First-principles investigations of the electronic, magnetic and thermoelectric properties of VTiRhZ (Z= Al, Ga, In) Quaternary Heusler alloys

    Materials Chemistry and Physics · 2021-12-28

    Hind Alqurashi, Raad Edaan Haleoot, Bothina A. Hamad

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  16. Electronic Structures and Thermoelectric Properties of Heavily Doped N-Type Zrcobi from First Principles Calculations

    Materials Today Communications · 2022-01-01

    Nura Ibrahim, Ridwan A. Ahmed, Adri Huda, Reisya Ichwani

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  17. Computational prediction of high thermoelectric performance in MPtSn (M = Ti, Zr, and Hf) half-Heusler compounds by first-principle study

    Solid State Sciences · 2022-03-16

    Xilin Xiong, Quanwei Jiang, Rundong Wan, Zhengfu Zhang, Ying Lei, Guocai Tian

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  18. First-principles investigations of Zr-based quaternary Heusler alloys for spintronic and thermoelectric applications

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  19. First-principle investigation on the thermoelectric and electronic properties of HfCoX (X=As, Sb, Bi) half-Heusler compounds

    Journal of Solid State Chemistry · 2022-07-05

    Kai Yang, Rundong Wan, Zhengfu Zhang, Ying Lei, Guocai Tian

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  20. Effects of Different Pressing Process on the Microstructure and Thermoelectric Properties of TiNiSn1-xTex Half-Heusler Alloy Prepared by Microwave Method

    JOM · 2022-08-29

    Lin Wang, Ruipeng Zhang, Lin Bo, Fujin Li, Yangbo Hou, Min Zuo, Degang Zhao

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  21. Structural, mechanical, electronic, and thermoelectric properties of TiZrCo2Bi2, TiHfCo2Bi2, and ZrHfCo2Bi2 double half Heusler semiconductors

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  22. First-Principle Calculations to Investigate the Elastic, Thermoelectric, and Electronic Performances of XRhSn (X = V, Nb, Ta) Half-Heusler Compounds

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  23. High-Throughput Exploration of Half-Heusler Phases for Thermoelectric Applications

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  24. Electronic, elastic, optic, thermal dynamic, and thermoelectric properties of the half-Heusler compounds ZrCoBi and TiCoBi

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  25. First Principle Investigations on Structural, Mechanical, Electronic, And Thermoelectric Properties of XCoP (XTi, Zr, Hf) Half Heusler Alloys for Energy Recovery Application

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  26. Structural, phononic, opto-electronic and elasto-mechanical properties of LiXBe (X = N, P) half Heusler compounds

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  28. Theoretical Investigations of the Structural, Dynamical, Electronic, Magnetic, and Thermoelectric Properties of CoMRhSi (M = Cr, Mn) Quaternary Heusler Alloys

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  29. Influence of Strain on Thermoelectric Properties of NaYX (X=C,Ge) Half-Heusler Compounds

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  32. Strain trailing band engineering and phonon transport of high ZT ZrCoBi half-Heusler alloy: a mechanistic understanding from first principles

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  33. Ab Initio Investigation of the Stability, Electronic, Mechanical, and Transport Properties of New Double Half Heusler Alloys Ti2Pt2ZSb (Z = Al, Ga, In)

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  34. Tailoring the physical characteristics of novel quaternary RuMnCrSi and NiMnCrAl compounds for spintronic and thermoelectric applications

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  38. First-principles investigation of thermoelectric properties in XFe0.5Ni0.5Z (X=Ti, Zr, Hf; Z=Sb, Bi) double half-Heusler: ZrFe0.5Ni0.5Bi with high and symmetric ZT in both n/p-type configurations

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  39. Enhancement of the Thermoelectricity in Half‐Heusler TaRuAs by Substitutional Doping

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