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RESEARCH PAPER · ACS Applied Energy Materials · 2024

Enhanced Thermoelectric Performance of Bi-Based Half-Heusler Compounds XYBi (X: Ti, Zr, Hf; Y: Co, Rh, Ir)

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Enhanced Thermoelectric Performance of Bi-Based Half-Heusler Compounds XYBi (X: Ti, Zr, Hf; Y: Co, Rh, Ir)OriginalElectronic Structure Computations and Optical Spectroscopy Studies of ScNiBi and YNiBi Compounds0Experimental and theoretical determination of the Grüneisen parameter to analyze the density effect on anharmonicity and thermal conductivity in the NbCoSb system3Thermoelectric performance of Li-based Heusler compounds: a multiscale computational review0An ab initio study on semiconducting half Heusler alloys TiAgZ (Z=Al, Ga, In) for thermoelectric and optoelectronic applications28Theoretical Investigation of Elastic, Electronic, and Thermodynamic Properties of Half-Heusler Semiconductors ZrNiPb and ZrPdPb Under Pressure2Hafnium based ferromagnetic half metals for spintronic and thermoelectric applications — Materials Computation8Lowering of lattice thermal conductivity through strain application on LiCaB half-heusler alloys in presence of aliovalent doping4Research progress on Mn-based and Co-based Full-Heusler alloys4Strategies to Suppress Thermal Conductivity in Half-Heusler Compounds for Thermoelectric Applications: A Comprehensive Review8First-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 configurations0Unveiling the Thermoelectric Properties of Some Bismuth Based Half Heuslers: A First‐Principles Perspective2Energy harvesting materials and technologies towards carbon neutrality0Strain induced improvement and consistency in thermoelectric performance of Mg and In co-doped LiCaB half-Heusler alloy1Tailoring spin-polarized properties of HfFeX (X = Sn, Ge) half-Heusler alloys for spintronic and optoelectronic applications via DFT0Harnessing Topological States for Enhanced Thermoelectricity in the Half-Heusler Compound FeMnTe2Band inversion and Dirac node features in CsLi2Bi: a first-principles study of electronic, optical, and thermodynamic properties1Anomalous phonon transport and high thermoelectric performance in half-Heusler NdNiZ (Z = P, As, Sb)1First-principles insights into the mechanical, vibrational, optoelectronic, and thermoelectric properties of half-Heusler TiXAs (X = Co and Rh)1Hybridization-driven energy and optoelectronic transport in Ni2X (X = Ge, Sn) intermetallic compounds0

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  1. Electronic Structure Computations and Optical Spectroscopy Studies of ScNiBi and YNiBi Compounds

    Computers, materials & continua/Computers, materials & continua (Print) · 2025-01-01

    Yu. V. Knyazev, Semyon T. Baidak, Yu. I. Kuz’min, Alexey V. Lukoyanov

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  2. Experimental and theoretical determination of the Grüneisen parameter to analyze the density effect on anharmonicity and thermal conductivity in the NbCoSb system

    Physical Chemistry Chemical Physics · 2025-01-01

    Inder Kumar, Jipin Peter, Anjali Gawande, Gowtham Venkatesan, Praveen Kumar, Satyam Suwas, Raju Kumar Biswas, Ramesh Chandra Mallik

    Read original paper ↗ ·
  3. Thermoelectric performance of Li-based Heusler compounds: a multiscale computational review

    Physical Chemistry Chemical Physics · 2025-01-01

    Qian Guo, Yinchang Zhao, Jun Ni, Zhenhong Dai

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  4. An ab initio study on semiconducting half Heusler alloys TiAgZ (Z=Al, Ga, In) for thermoelectric and optoelectronic applications

    Materials Science in Semiconductor Processing · 2025-01-11

    S S Beenaben, Radha Sankararajan, Srinivasan Manickam, K. Klinton Brito

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  5. Theoretical Investigation of Elastic, Electronic, and Thermodynamic Properties of Half-Heusler Semiconductors ZrNiPb and ZrPdPb Under Pressure

    Nanomaterials · 2025-02-05

    Xiaorui Chen, Xin Zhang, Zhibin Shao, Jianzhi Gao, Minghu Pan

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  6. Hafnium based ferromagnetic half metals for spintronic and thermoelectric applications — Materials Computation

    Computational and Theoretical Chemistry · 2025-02-13

    Klinton Brito K, Sudharsan Balasubramanian, M. Srinivasan, Prammitha Rajaram, M. Prasath, G.F. Nivetha

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  7. Lowering of lattice thermal conductivity through strain application on LiCaB half-heusler alloys in presence of aliovalent doping

    Journal of Physics and Chemistry of Solids · 2025-04-24

    Geetimallika Das, Bulumoni Kalita

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  8. 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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  9. Strategies to Suppress Thermal Conductivity in Half-Heusler Compounds for Thermoelectric Applications: A Comprehensive Review

    ACS Applied Energy Materials · 2025-10-28

    Sayan Paul, Supriya Ghosal, Swapan Kumar Pati

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  10. 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

    Physica B Condensed Matter · 2025-11-21

    Jiwei Wang, Yang Lu, Hui Liu, Erjun Zhao, Ting Li

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  11. Unveiling the Thermoelectric Properties of Some Bismuth Based Half Heuslers: A First‐Principles Perspective

    Advanced Theory and Simulations · 2025-12-31

    Kashi Ram Panday, Govinda Gaire, Nabin Regmi, Prakash Khatri, Narayan Prasad Adhikari

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  12. Energy harvesting materials and technologies towards carbon neutrality

    Elsevier eBooks · 2026-01-01

    Shivani Sharma, Ajit Sharma

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  13. Strain induced improvement and consistency in thermoelectric performance of Mg and In co-doped LiCaB half-Heusler alloy

    Materials Science in Semiconductor Processing · 2026-01-18

    Geetimallika Das, Bulumoni Kalita

    Read original paper ↗ ·
  14. Tailoring spin-polarized properties of HfFeX (X = Sn, Ge) half-Heusler alloys for spintronic and optoelectronic applications via DFT

    Journal of Physics and Chemistry of Solids · 2026-02-07

    PK Meena, J. B. Sudharsan, K. Nithyanandan

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  15. Harnessing Topological States for Enhanced Thermoelectricity in the Half-Heusler Compound FeMnTe

    The Journal of Physical Chemistry C · 2026-02-23

    Mehuli Sarkar, Supriya Ghosal, Debnarayan Jana, Dirtha Sanyal

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  16. Band inversion and Dirac node features in CsLi2Bi: a first-principles study of electronic, optical, and thermodynamic properties

    Indian Journal of Physics · 2026-04-07

    Akshay Parmar, Mitesh B. Solanki, Nisha Mahepal, Trilok Akhani

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  17. Anomalous phonon transport and high thermoelectric performance in half-Heusler NdNiZ (Z = P, As, Sb)

    Chinese Journal of Physics · 2026-05-09

    Mingyao Xiong, Guowang Pang, Dan Huang

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  18. First-principles insights into the mechanical, vibrational, optoelectronic, and thermoelectric properties of half-Heusler TiXAs (X = Co and Rh)

    Materials Chemistry and Physics · 2026-05-15

    PK Meena, J. B. Sudharsan, K. Nithyanandan

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  19. Hybridization-driven energy and optoelectronic transport in Ni2X (X = Ge, Sn) intermetallic compounds

    Physica B Condensed Matter · 2026-06-23

    Jaffer Saddique, Zahra Bayhan, Shaaban M. Shaaban, Muhammad Ahsan, Amir Ullah, Yanfang Ji, Zhao Huihui

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