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RESEARCH PAPER · Materials Science in Semiconductor Processing · 2021

First-principles study of electronic structure and thermoelectric properties of p-type XIrSb(X = Ti, Zr and Hf) half-Heusler compounds

Muyiwa Kehinde Bamgbose

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First-principles study of electronic structure and thermoelectric properties of p-type XIrSb(X = Ti, Zr and Hf) half-Heusler compoundsOriginalThe charge localization deteriorating the thermoelectric properties: The case of kiddcreekite-type Cu6WSnSe82Exchange-Correlation and Spin-Orbit Coupling Effects in 18-Electrons Transparent Conductors Half-Heusler: Ab-Initio Study1Recent advances in designing thermoelectric materials169Pursuit of stability, electronic and thermoelectric properties of novel PdVGa half heusler compound21Effect of Strain on the Electronic Structure and Phonon Stability of SrBaSn Half Heusler Alloy9Exchange-correlation and spin-orbit coupling effects in 18-electrons transparent conductors half-Heusler: Ab-initio study14Electronic Structure-, Phonon Spectrum-, and Effective Mass- Related Thermoelectric Properties of PdXSn (X = Zr, Hf) Half Heuslers36Exploring structural, mechanical, and thermoelectric properties of half-Heusler compounds RhBiX (X = Ti, Zr, Hf): A first-principles investigation46Electronic structure, elastic and transport properties of new Palladium-based Half-Heusler materials for thermoelectric applications15High-Throughput Exploration of Half-Heusler Phases for Thermoelectric Applications6First-Principles Assisted the Design of High Entropy Thermoelectric Materials Based on Half-Heusler Alloys1Strain dependent electronic structure, phonon and thermoelectric properties of CuLiX (X=S,Te) half Heusler compounds12Strain effects on electronic and dynamical properties of half-Heusler semiconductors: insights from Meta-GGA5Electronic and thermoelectric behaviour of XCaB (X = Li, Na, K) half-Heusler alloys under strain12Enhanced thermoelectric performance of Zr1−xNiSnTax half-Heusler alloys: a first-principle study1Enhanced thermoelectric performance of Hf-doped ZrNiSn: a first principle study1Exploring the electronic, magnetic and thermoelectric properties of TbPtBi half-Heusler: DFT study3Theoretical insights into off-stoichiometric Zr ( x ) Ti ( 1 − x ) IrSb half-Heusler alloys: a first principle calculations3First-principles assisted design of high-entropy thermoelectric materials based on half-Heusler alloys8Ab initio investigation of structural, electrical, optical, and thermoelectric properties of the half-Heusler alloy MnTiAs6Strain engineering on the electronic bands, mechanical stability, thermal, vibrational and thermoelectric response of PtScSb half-Heusler semiconductor2Impact of spin–orbit coupling on structural, mechanical, electronic, thermoelectric and thermodynamic properties of VIr-based half-Heusler compounds: Ab initio study4First-principles characterization of the native defect landscape across ZrIrSb and related half-Heusler chemistries0First-principles calculations to investigate structural, electronic, elastic, optical, thermodynamic, and thermoelectric properties of CoTaSi half-Heusler compound0Optimizing the Thermoelectric Performance of TiCoSb Half-Heusler Alloy through Isovalent Ir-d Orbital Engineering0

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  1. The charge localization deteriorating the thermoelectric properties: The case of kiddcreekite-type Cu6WSnSe8

    Journal of Solid State Chemistry · 2021-09-30

    Yumei Jiang, Tianyao Weng, Lin Chen, Yao Jiao, Kai Guo, Da Wang, Cheng Dong, Jiye Zhang, Jun Luo

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  2. Exchange-Correlation and Spin-Orbit Coupling Effects in 18-Electrons Transparent Conductors Half-Heusler: Ab-Initio Study

    SSRN Electronic Journal · 2022-01-01

    Kamel Demmouche, Djallal Eddine Mellah

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  3. Recent advances in designing thermoelectric materials

    Journal of Materials Chemistry C · 2022-01-01

    Madhubanti Mukherjee, Ashutosh Srivastava, Abhishek Kumar Singh

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  4. Pursuit of stability, electronic and thermoelectric properties of novel PdVGa half heusler compound

    Solid State Communications · 2022-04-21

    Bindu Rani, Aadil Fayaz Wani, Shakeel Ahmad Khandy, Utkirjon Sharopov, Lokanath Patra, Kulwinder Kaur, Shobhna Dhiman

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  5. Effect of Strain on the Electronic Structure and Phonon Stability of SrBaSn Half Heusler Alloy

    Molecules · 2022-06-12

    Shakeel Ahmad Khandy, Ishtihadah Islam, Kulwinder Kaur, Atif Mossad Ali, Alaa Farag Abd El-Rehim

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  6. Exchange-correlation and spin-orbit coupling effects in 18-electrons transparent conductors half-Heusler: Ab-initio study

    Computational Condensed Matter · 2022-07-04

    Djallal Eddine Mellah, Kamel Demmouche

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  7. Electronic Structure-, Phonon Spectrum-, and Effective Mass- Related Thermoelectric Properties of PdXSn (X = Zr, Hf) Half Heuslers

    Molecules · 2022-10-04

    Bindu Rani, Aadil Fayaz Wani, Utkirjon Sharopov, Lokanath Patra, Jaspal Singh, Atif Mossad Ali, Alaa Farag Abd El-Rehim, Shakeel Ahmad Khandy, Shobhna Dhiman, Kulwinder Kaur

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  8. Exploring structural, mechanical, and thermoelectric properties of half-Heusler compounds RhBiX (X = Ti, Zr, Hf): A first-principles investigation

    RSC Advances · 2023-01-01

    Junhong Wei, Yongliang Guo, Guangtao Wang

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  9. Electronic structure, elastic and transport properties of new Palladium-based Half-Heusler materials for thermoelectric applications

    Materials Today Communications · 2023-06-17

    Bindu Rani, Shakeel Ahmad Khandy, Jaspal Singh, Ajay Singh Verma, Atif Mossad Ali, Shobhna Dhiman, Kulwinder Kaur

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

    Crystals · 2023-09-17

    Kaja Bilińska, Maciej J. Winiarski

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  11. First-Principles Assisted the Design of High Entropy Thermoelectric Materials Based on Half-Heusler Alloys

    SSRN Electronic Journal · 2024-01-01

    Chi Zhang, Na Yan, Changxin Zhao, Bingbo Wei

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  12. Strain dependent electronic structure, phonon and thermoelectric properties of CuLiX (X=S,Te) half Heusler compounds

    Physica B Condensed Matter · 2024-01-20

    Shakeel Ahmad Khandy, Ishtihadah Islam, Aadil Fayaz Wani, Atif Mossad Ali, M.A. Sayed, Marutheeswaran Srinavasan, Kulwinder Kaur

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  13. Strain effects on electronic and dynamical properties of half-Heusler semiconductors: insights from Meta-GGA

    Physica Scripta · 2024-05-02

    Djallal Eddine Mellah, Kamel Demmouche, Djamel Bezzerga

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  14. Electronic and thermoelectric behaviour of XCaB (X = Li, Na, K) half-Heusler alloys under strain

    Physica B Condensed Matter · 2024-07-17

    Geetimallika Das, Bulumoni Kalita

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  15. Enhanced thermoelectric performance of Zr1−xNiSnTax half-Heusler alloys: a first-principle study

    Journal of Computational Electronics · 2024-08-12

    Di Cao, Jiannong Cao

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  16. Enhanced thermoelectric performance of Hf-doped ZrNiSn: a first principle study

    Journal of Molecular Modeling · 2024-08-13

    Di Cao, Jiannong Cao

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  17. Exploring the electronic, magnetic and thermoelectric properties of TbPtBi half-Heusler: DFT study

    Modelling and Simulation in Materials Science and Engineering · 2024-09-24

    Pratik D. Patel

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  18. Theoretical insights into off-stoichiometric Zr ( x ) Ti ( 1 − x ) IrSb half-Heusler alloys: a first principle calculations

    Journal of Physics Condensed Matter · 2024-10-21

    Mohammed Hadbi, Kamel Demmouche, Djallal Eddine Mellah, José Coutinho

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  19. First-principles assisted design of high-entropy thermoelectric materials based on half-Heusler alloys

    Journal of Applied Physics · 2025-01-03

    Chi Zhang, Na Yan, C. Zhao, Bingbo Wei

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  20. Ab initio investigation of structural, electrical, optical, and thermoelectric properties of the half-Heusler alloy MnTiAs

    Materials chemistry and physics. · 2025-01-05

    Tasso Yattung, Pratap Kumar Swain, SUSANTA KUMAR MOHANTA

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  21. Strain engineering on the electronic bands, mechanical stability, thermal, vibrational and thermoelectric response of PtScSb half-Heusler semiconductor

    Materials Science in Semiconductor Processing · 2025-02-08

    Shakeel Ahmad Sofi, Musallam Ahmed Salim Tabook, Altaf A. Bhat, Adil Ahmad Bhat, Imed Boukhris, Y. Gul, T.H. Shah, Ghazala Anjum, Dinesh C. Gupta

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  22. Impact of spin–orbit coupling on structural, mechanical, electronic, thermoelectric and thermodynamic properties of VIr-based half-Heusler compounds: Ab initio study

    Materials Today Communications · 2025-12-02

    Fatima Sidjilani, Fadila Belkharroubi, Yarub Al-Douri, F. Hamdache, Friha Khelfaoui, H. Benaissa, Mokhtar Bourdim, Toufik Nouri, Samia Bahlouli, Sid Ahmed Bendella, Anis Samy Amine Dib

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  23. First-principles characterization of the native defect landscape across ZrIrSb and related half-Heusler chemistries

    Journal of Materials Chemistry C · 2026-01-01

    Angela Pak, Elif Ertekin

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  24. First-principles calculations to investigate structural, electronic, elastic, optical, thermodynamic, and thermoelectric properties of CoTaSi half-Heusler compound

    Next research. · 2026-06-18

    G.T. Solola, M.K. Bamgbose, Oghenekevwe Timothy Uto, F. Ayedun, Abolore Adebayo Musari, Paul O. Adebambo, G.A. Adebayo

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  25. Optimizing the Thermoelectric Performance of TiCoSb Half-Heusler Alloy through Isovalent Ir-d Orbital Engineering

    ACS Applied Energy Materials · 2026-08-01

    Shreya Mehta, Sapan Mohan Saini

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