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RESEARCH PAPER · Materials Chemistry and Physics · 2021

Investigations of mechanical and thermoelectric properties of ‘AlNiP’ novel half-Heusler alloy

Yuhit Gupta, Murari Mohan Sinha, Suram Singh Verma

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Investigations of mechanical and thermoelectric properties of ‘AlNiP’ novel half-Heusler alloyOriginalInvestigation of electronic, optical, and thermoelectric properties of new d0 half-metallic half-Heusler alloys SiLiX (X = Ca and Sr)19Study of lattice dynamic, electronic and mechanical properties of Half-Heusler RuCrP alloy7Exploring the structural, elastic, lattice dynamical stability and thermoelectric properties of semiconducting novel quaternary Heusler alloy LiScPdPb52The electronic, half-metallic, elastic, and magnetic properties of new PtWZ (Z = In, Tl, Sn, and Pb) half-Heusler alloys via GGA and GGA+mBJ methods9Effect of pressure on dynamical stability, electronic and thermoelectric properties of equiatomic quaternary Heusler alloy LaCoTiGe20First-principles study of the structural, electronic, optical, and thermoelectric properties of the RhVZ (Z= Si, Ge, Sn)9Dirac dispersions, lattice dynamics and thermoelectric properties of quaternary Heusler alloys LiMgXY(X = Pt, Pd, Au; Y= Sb, Sn)14Investigation of mechanical, lattice dynamical, electronic and thermoelectric properties of half Heusler chalcogenides: A DFT study8Probing the elastic, mechanical and thermodynamic properties of Weyl semimetals ZrX (X=S and Te)2The electronic, magnetic and half-metallic predictions of Mx (M = Ag, Cd, Y, Zr, Nb, and x = 0, 0.125, 0.25, 1)W1-xSn alloys3Focusing on Some Physical Properties of Li2TlIn: an Ab Initio Study1Structural Configuration and Phase Stability in Heusler Alloys Mn2YSb (Y = Os, Pt)3Structural, electronic, mechanical and phonon properties of half-Heusler GaNiSb, InNiSb and InPdSb alloys via first-principles calculations3Computations on Platinum Based Ternary Ferromagnetic Half Metals for Spin Valve Diodes and Green Energy Technology Based Thermoelectric6Computations on Platinum Based Ternary Ferromagnetic Half Metals for Spin Valve Diodes and Green Energy Technology Based Thermoelectrics0The thermal and mechanical properties of Li-based Half Heusler alloys LiAlZ(Z = Si, Ge) using Quasi-Harmonic Approach16Influence of pressure on structural stability and physical properties of NaCaZ (Z=N, P and As) half-Heusler semiconductor materials42Analysing the structural, mechanical and thermal stability in lithium-based half-Heusler compounds LiAlSi and LiAlGe: a first-principles study5First‐Principles Study on Electronic and Thermal Transport Properties of FeRuTiX Quaternary Heusler Compounds (X=Si, Ge, Sn)9Electronic structure, elastic and transport properties of new Palladium-based Half-Heusler materials for thermoelectric applications15First Principle Investigations on Structural, Mechanical, Electronic, And Thermoelectric Properties of XCoP (XTi, Zr, Hf) Half Heusler Alloys for Energy Recovery Application24Computations on platinum based ternary ferromagnetic half metals for spin valve diodes and green energy technology based thermoelectric16Half Heusler Tipdc Alloys for Mid-Temperature Thermoelectric Applications1Prediction of new KVBi monolayer stability and electronic, magneto-optic and thermoelectric properties0DFT Studies on Electronic, Elastic, Thermoelectric and Optical Properties of New Half-Heusler XRhZ (X = V, Nb and Z = Si, Ge) Semiconductors19Unravelling the structural, electronic, mechanical and thermoelectric properties of half-Heusler alloys NaYX (X = C, Si, Ge, Sn)5A computational analysis of thermoelectric behaviour of $d^{0}$ half-Heusler alloys GeKCa and GeKSr6Ni2MnAl Heusler Alloy Nanoparticles for Chemoselective Hydrogenation of Nitro Compounds4Iridium's influence on the structural, electronic and mechanical characteristics of ZrCo1-xIrxSb half-heusler alloys6Electronic and thermoelectric behaviour of XCaB (X = Li, Na, K) half-Heusler alloys under strain12Exploring the structural, electronic, elastic, optical and thermoelectric properties of silver-based half-Heusler semiconductors AgYTe (Y = Li, Na, and K)13Analyzing the physical properties of Half-Heusler RNiSb (R = Sc, Y) for optoelectronic and thermoelectric applications based on first-principles theories19Effect of Pressure on Thermoelectric Performance of Half Heusler Compounds3First-principles investigation of LiSnAl and LiSiIn half-Heusler compounds for optoelectronic applications7Structural, electronic, mechanical, optical and magnetic properties of RhNbZ (Z = Li, Si, As) Half-Heusler compounds: a first-principles study7Mechanical, structural, electronic, magnetic, and thermomagnetic properties of the full-Heusler Fe2MnAs1−xSix alloy using DFT and Monte Carlo simulation7First-principles study of KVTe half-Heusler alloy for spintronic and thermoelectric applications9Novel TiPdC Half‐Heusler Alloys with High Thermoelectric Performance for High‐Grade Waste Heat Energy Harvesting7First-principle investigation of optoelectronic and thermoelectric properties in XYGe (X = Li, K) half-Heusler compounds at different exchange correlation functional1Band gap engineering and physical properties of half heusler alloy ScNiSb: A DFT insights1Strain induced improvement and consistency in thermoelectric performance of Mg and In co-doped LiCaB half-Heusler alloy1First-principles study of mechanical, half-metallicity, magnetic and optical properties of MCrPb (M = Hf, Zr) half-Heusler compounds3The Structural, Elastic, Mechanic, Optoelectronic, Magnetic, and Thermoelectric Properties of New Class p0-d of Half- Heusler Alloys LiCrZ (Z = Ge, Sn and Sb): Ab-initio Study0

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  1. Investigation of electronic, optical, and thermoelectric properties of new d0 half-metallic half-Heusler alloys SiLiX (X = Ca and Sr)

    Emergent Materials · 2021-08-16

    Djelti Radouan, Besbes Anissa, Benaouda Bestani

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  2. Study of lattice dynamic, electronic and mechanical properties of Half-Heusler RuCrP alloy

    Materials Today Communications · 2021-09-20

    Dipangkar Kalita, Nihal Limbu, Mahesh Ram, Raju Kalita, Atul Saxena

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  3. Exploring the structural, elastic, lattice dynamical stability and thermoelectric properties of semiconducting novel quaternary Heusler alloy LiScPdPb

    Journal of Solid State Chemistry · 2021-09-21

    Yuhit Gupta, Murari Mohan Sinha, Suram Singh Verma

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  4. The electronic, half-metallic, elastic, and magnetic properties of new PtWZ (Z = In, Tl, Sn, and Pb) half-Heusler alloys via GGA and GGA+mBJ methods

    Physica Scripta · 2021-12-01

    Evren Görkem Özdemir, Semih Doğruer

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  5. Effect of pressure on dynamical stability, electronic and thermoelectric properties of equiatomic quaternary Heusler alloy LaCoTiGe

    Materials Science in Semiconductor Processing · 2021-12-28

    Yuhit Gupta, Murari Mohan Sinha, Suram Singh Verma

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  6. First-principles study of the structural, electronic, optical, and thermoelectric properties of the RhVZ (Z= Si, Ge, Sn)

    Micro and Nanostructures · 2022-01-22

    Abir Bouchrit, Hassan Ahmoum, Jamal EL. Khamkhami, Guojian Li, T. El Bardouni, El Hassan El Harouny, Abdelfatah Achahbar

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  7. Dirac dispersions, lattice dynamics and thermoelectric properties of quaternary Heusler alloys LiMgXY(X = Pt, Pd, Au; Y= Sb, Sn)

    Materials Today Communications · 2022-03-16

    Abhinav Nag, Jagdish Kumar

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  8. Investigation of mechanical, lattice dynamical, electronic and thermoelectric properties of half Heusler chalcogenides: A DFT study

    Journal of Physics and Chemistry of Solids · 2022-03-28

    Rajeev Dutt, Joydipto Bhattacharya, Aparna Chakrabarti

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  9. Probing the elastic, mechanical and thermodynamic properties of Weyl semimetals ZrX (X=S and Te)

    Pramana · 2022-04-07

    Yuhit Gupta, Murari Mohan Sinha, Suram Singh Verma

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  10. The electronic, magnetic and half-metallic predictions of Mx (M = Ag, Cd, Y, Zr, Nb, and x = 0, 0.125, 0.25, 1)W1-xSn alloys

    The Philosophical Magazine A Journal of Theoretical Experimental and Applied Physics · 2022-06-21

    Evren Görkem Özdemir, Semih Doğruer

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  11. Focusing on Some Physical Properties of Li2TlIn: an Ab Initio Study

    Yüzüncü Yıl Üniversitesi Fen Bilimleri Enstitüsü Dergisi · 2022-06-29

    Nihat AYDIN, Emel Kılıt Dogan

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  12. Structural Configuration and Phase Stability in Heusler Alloys Mn2YSb (Y = Os, Pt)

    The Physics of Metals and Metallography · 2022-11-10

    Qiang Yu, Haiming Huang, S. T. Xue, Rui Ting Tong, Shijun Luo

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  13. Structural, electronic, mechanical and phonon properties of half-Heusler GaNiSb, InNiSb and InPdSb alloys via first-principles calculations

    Computational Condensed Matter · 2022-12-16

    Rita John, Anubama Rajendran

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  14. Computations on Platinum Based Ternary Ferromagnetic Half Metals for Spin Valve Diodes and Green Energy Technology Based Thermoelectric

    SSRN Electronic Journal · 2023-01-01

    Klinton Brito K, Shobana Priyanka D, M. Srinivasan, P. Ramasamy

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  15. Computations on Platinum Based Ternary Ferromagnetic Half Metals for Spin Valve Diodes and Green Energy Technology Based Thermoelectrics

    SSRN Electronic Journal · 2023-01-01

    M. Srinivasan, P. Ramasamy

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  16. The thermal and mechanical properties of Li-based Half Heusler alloys LiAlZ(Z = Si, Ge) using Quasi-Harmonic Approach

    Computational Condensed Matter · 2023-02-10

    Y. Toual, S. Mouchou, Abdelouahid Azouaoui, A. Maouhoubi, Ahmed Hourmatallah, Khalid Bouslykhane, Najib Benzakour

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  17. Influence of pressure on structural stability and physical properties of NaCaZ (Z=N, P and As) half-Heusler semiconductor materials

    International Journal of Modern Physics B · 2023-04-25

    Abdelouahid Azouaoui, Amine Harbi, M. Moutaabbid, Najib Benzakour, Ahmed Hourmatallah, Khalid Bouslykhane, Rachid Masrour, A. Chahboun

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  18. Analysing the structural, mechanical and thermal stability in lithium-based half-Heusler compounds LiAlSi and LiAlGe: a first-principles study

    Bulletin of Materials Science · 2023-06-07

    Rajnish Kurchania, Utkarsh Namdeo, Yashi Jain, Deepika Shrivastava

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  19. First‐Principles Study on Electronic and Thermal Transport Properties of FeRuTiX Quaternary Heusler Compounds (X=Si, Ge, Sn)

    Zeitschrift für anorganische und allgemeine Chemie · 2023-06-15

    Saurabh Singh, Saurabh Singh, Shubham Singh, Shubham Singh, Bhuvanesh Srinivasan, Ashish Kumar, Nitinkumar Bijewar, Takao Mori, Tsunehiro Takeuchi, Jean‐François Halet

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

    Crystal Research and Technology · 2023-11-14

    K. Klinton Brito, Shobana Priyanka D, M. Srinivasan, P. Ramasamy

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  22. Computations on platinum based ternary ferromagnetic half metals for spin valve diodes and green energy technology based thermoelectric

    Journal of Magnetism and Magnetic Materials · 2023-12-11

    K. Klinton Brito, Shobana Priyanka D, M. Srinivasan, P. Ramasamy

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  23. Half Heusler Tipdc Alloys for Mid-Temperature Thermoelectric Applications

    SSRN Electronic Journal · 2024-01-01

    S Arulpandi, Klinton Brito K, Vairapperumal Tamilmani, M. Srinivasan

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  24. Prediction of new KVBi monolayer stability and electronic, magneto-optic and thermoelectric properties

    The Philosophical Magazine A Journal of Theoretical Experimental and Applied Physics · 2024-01-07

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  25. DFT Studies on Electronic, Elastic, Thermoelectric and Optical Properties of New Half-Heusler XRhZ (X = V, Nb and Z = Si, Ge) Semiconductors

    East European Journal of Physics · 2024-03-05

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  26. Unravelling the structural, electronic, mechanical and thermoelectric properties of half-Heusler alloys NaYX (X = C, Si, Ge, Sn)

    Computational Condensed Matter · 2024-04-26

    Savita Grewal, M.K. Surehli, Shagun Nag, Ranjan Kumar

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  27. A computational analysis of thermoelectric behaviour of $$d^{0}$$ half-Heusler alloys GeKCa and GeKSr

    The European Physical Journal Plus · 2024-05-03

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  28. Ni2MnAl Heusler Alloy Nanoparticles for Chemoselective Hydrogenation of Nitro Compounds

    European Journal of Inorganic Chemistry · 2024-05-28

    Poorvi Gupta, Priyanka Yadav, Bharti Rana, Biplab Ghosh, Rajendra Singh Dhaka, Kuntal Manna

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  29. Iridium's influence on the structural, electronic and mechanical characteristics of ZrCo1-xIrxSb half-heusler alloys

    Physica B Condensed Matter · 2024-06-01

    B Abdelkebir, Zoulikha Charifi, Hakim Baaziz, Torkia Ghellab, R. Khenata, Saad Bin-Omran

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  30. 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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  31. Exploring the structural, electronic, elastic, optical and thermoelectric properties of silver-based half-Heusler semiconductors AgYTe (Y = Li, Na, and K)

    Materials Science in Semiconductor Processing · 2024-08-07

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  32. Analyzing the physical properties of Half-Heusler RNiSb (R = Sc, Y) for optoelectronic and thermoelectric applications based on first-principles theories

    Physica Scripta · 2024-08-22

    Md. Tarekuzzaman, M. Babu, Md. Abu Rayhan Khan, Sohail Ahmad, Md. Rasheduzzaman, Md. Shamimul Haque Choudhury, M. Moazzam Hossen, Shamima Nasrin, Md. Zahid Hasan

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  33. Effect of Pressure on Thermoelectric Performance of Half Heusler Compounds

    Inorganic Chemistry Communications · 2024-09-26

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  34. First-principles investigation of LiSnAl and LiSiIn half-Heusler compounds for optoelectronic applications

    RSC Advances · 2025-01-01

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  35. Structural, electronic, mechanical, optical and magnetic properties of RhNbZ (Z = Li, Si, As) Half-Heusler compounds: a first-principles study

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  36. Mechanical, structural, electronic, magnetic, and thermomagnetic properties of the full-Heusler Fe2MnAs1−xSix alloy using DFT and Monte Carlo simulation

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  37. First-principles study of KVTe half-Heusler alloy for spintronic and thermoelectric applications

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  38. Novel TiPdC Half‐Heusler Alloys with High Thermoelectric Performance for High‐Grade Waste Heat Energy Harvesting

    physica status solidi (b) · 2025-02-21

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  39. First-principle investigation of optoelectronic and thermoelectric properties in XYGe (X = Li, K) half-Heusler compounds at different exchange correlation functional

    Materials Science and Engineering B · 2025-03-18

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  40. Band gap engineering and physical properties of half heusler alloy ScNiSb: A DFT insights

    Physica B Condensed Matter · 2025-11-06

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  41. 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

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  42. First-principles study of mechanical, half-metallicity, magnetic and optical properties of MCrPb (M = Hf, Zr) half-Heusler compounds

    Bulletin of Materials Science · 2026-02-12

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  43. The Structural, Elastic, Mechanic, Optoelectronic, Magnetic, and Thermoelectric Properties of New Class p0-d of Half- Heusler Alloys LiCrZ (Z = Ge, Sn and Sb): Ab-initio Study

    Journal of Superconductivity and Novel Magnetism · 2026-03-18

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