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RESEARCH PAPER · Physical Chemistry Chemical Physics · 2025

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

Suman Mahakal, Avijit Jana, Subrata Jana, Prasanjit Samal

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Strain trailing band engineering and phonon transport of high ZT ZrCoBi half-Heusler alloy: a mechanistic understanding from first principlesOriginalResearch 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 applications2Ab initio study of the vanadium-based half Heusler alloys VRh Z ( Z = Ge , Si , Sn ) as potential thermoelectric materials2Comprehensive First-Principles Study of Structural, Electronic, Mechanical, Optical, and Thermoelectric Properties of Fe-Based Half-Heusler Compounds4From Electrons to Energy Conversion: A First‐Principles Study of NbYAl (Y = Ni, Pd, and Pt) Half‐Heusler Thermoelectrics0

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  1. Research progress on Mn-based and Co-based Full-Heusler alloys

    Solid State Sciences · 2025-07-15

    Hezhang Li, Hezhang Li, Md All Amin Newton, Chen Chen, Zhicheng Huang, Kei Hayashi, Yuzuru Miyazaki, Jing‐Feng Li, Chao Wang

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  2. High 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 applications

    Journal of Physics Condensed Matter · 2025-10-16

    Suman Mahakal, Subrata Jana, Prasanjit Samal

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  3. Ab initio study of the vanadium-based half Heusler alloys VRh Z ( Z = Ge , Si , Sn ) as potential thermoelectric materials

    Physical review. B./Physical review. B · 2025-10-24

    Winfred M. Mulwa, Mark Pederson, Eunja Kim, Bernard Aduda

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  4. Comprehensive First-Principles Study of Structural, Electronic, Mechanical, Optical, and Thermoelectric Properties of Fe-Based Half-Heusler Compounds

    ACS Applied Energy Materials · 2025-11-17

    Suman Mahakal, Subrata Jana, Prasanjit Samal, K. Malik

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  5. From Electrons to Energy Conversion: A First‐Principles Study of NbYAl (Y = Ni, Pd, and Pt) Half‐Heusler Thermoelectrics

    Advanced Theory and Simulations · 2026-07-30

    Beenaben Sadasivan Santhi, M. Srinivasan, Radha Sankararajan, Klinton Brito K

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