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RESEARCH PAPER · Journal of Superconductivity and Novel Magnetism · 2021

A Computational Investigation on Structural, Mechanical, Electronic, Magnetic, Thermoelectric, and Optical Properties of CrXPb (X = Sc, Ti) Half-Heusler Alloys

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A Computational Investigation on Structural, Mechanical, Electronic, Magnetic, Thermoelectric, and Optical Properties of CrXPb (X = Sc, Ti) Half-Heusler AlloysOriginalA new family of NaTMGe (TM = 3d transition metals) half-Heusler compounds: the role of TM modification6Prediction of structural, electronic, mechanical, thermal, and thermoelectric properties in PbMO3 (M = Sb, Bi) perovskite compounds: a DFT study45Structural, Elastic, Electronic, Magnetic, and Thermoelectric Properties of the IrFeSi Half-Heusler Compound: A First-Principles Study2First Principles Study of New d0 Half-Metallic Ferromagnetism in CsBaC Ternary Half-Heusler Alloy33A Comprehensive GGA Investigation on the Structural, Elastic, Electronic, and Magnetic Properties of Vanadium-Based Half-Heusler XVZ (X = Cr, Mn, Fe; Z = Sn, Sb) Compounds16Structural, thermoelectric, elastic, and electronic properties of XPdH3 (X = Li, Na, K) for hydrogen storage application: A first principle study15A comprehensive DFT study on the physical properties of XCrAl (X= Fe, Co, Ni, Cu) half-Heusler alloys for applications in high-temperature technology38Insight into the structural, elastic, lattice dynamical, optical, and thermoelectric properties of novel Heusler alloy LiCaBi by first-principles approach27Half Heusler Tipdc Alloys for Mid-Temperature Thermoelectric Applications1Unveiling the Structural, Elastic, Magnetic, Electronic and Thermoelectric Properties of 4d-3d Transition Metals Based Half-Heuslers Rucrm (M = Si, Ge, Sn, Sb): A Systematic Dft and Dft+U Study0Unveiling the Structural, Elastic, Magnetic, Electronic and Thermoelectric Properties of 4d-3d Transition Metals Based Half-Heuslers Rucrm (M = Si, Ge, Sn, Sb): A Systematic Dft and Dft+U Study1Uniaxial Strain-Induced Stacking Order Change in Trilayer Graphene24Structural, electronic, thermoelectric, thermodynamic, and elastic properties of XPH2 (X = Li, Na, K) for hydrogen storage application: A first principle study8Hydrostatic Pressure‐Tuning of Opto‐Electronic and Thermoelectric Properties Half‐Heusler Alloy RhTiP With DFT Analysis7First-principles calculations to investigate optoelectronic of transition-metal half-Heusler alloys MTiSn (M = Pd and Pt) for optoelectronics applications7Ab-initio investigation of structural, electronic, thermoelectric and optical properties of Full-Heusler X2MnB (X = Ti, Zr) for energy harvesting applications8Theoretical investigation of structural, mechanical, electronic, optical, and thermal properties of ternary compounds of heusler alloy ANiSn (A= TI, TH, U) using first principles calculations14Unveiling the structural, elastic, magnetic, electronic and thermoelectric properties of 4d–3d transition metals based half-Heuslers RuCrM (M = Si, Ge, Sn, Sb): a systematic DFT and DFT + U study4Comprehensive Atomistic Modulating of ThCu2X2 (X = N, P, As, Sb, Bi) Compounds for Opto-Electronic and Thermo-Electric Applications4Ab initio investigation of structural, electrical, optical, and thermoelectric properties of the half-Heusler alloy MnTiAs6An ab initio study on semiconducting half Heusler alloys TiAgZ (Z=Al, Ga, In) for thermoelectric and optoelectronic applications28Novel TiPdC Half‐Heusler Alloys with High Thermoelectric Performance for High‐Grade Waste Heat Energy Harvesting7A comprehensive study of physical properties of TMP2 (TM = Fe, Ru, Os): As semiconductors for optoelectronic and thermoelectronic applications6Structural, Magnetic, Electronic, and Optical Properties of New Half-Metallic Half-Heusler Alloys MVSn (M = Pd and Pt): First-Principles DFT Study3Theoretical investigation on the multifunctional attributes of RhHfX (X=P, As) half Heusler semiconductor for advanced technological applications5Computational investigation of LiMgZ half-heusler phases where Z = P, as, and Bi for optoelectronic and photoelectronic applications13Exploring hydrogen storage and physical characteristics of double perovskite hydrides Rb₂LiXH₆ (X = Al, Ga): A first-principles study4Effect of spin polarization on multifunctional physical properties of the quaternary Heusler alloys CrZCoSn (Z = Zr, Hf) for energy technologies: A comprehensive DFT study4First principles characterizations of structural, electronic, and magnetic properties of ga2niru heusler compound1First-principles DFT investigation of structural, electronic, optical, mechanical, and thermoelectric properties of VCoSn half-heusler compound0First-principles insights into the mechanical, vibrational, optoelectronic, and thermoelectric properties of half-Heusler TiXAs (X = Co and Rh)1

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  1. A new family of NaTMGe (TM = 3d transition metals) half-Heusler compounds: the role of TM modification

    RSC Advances · 2022-01-01

    Tuan V. Vu, Duy Khanh Nguyen, J. Guerrero-Sánchez, Juan Francisco Rivas-Silva, Gregorio H. Cocoletzi, D.M. Hoat

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  2. Prediction of structural, electronic, mechanical, thermal, and thermoelectric properties in PbMO3 (M = Sb, Bi) perovskite compounds: a DFT study

    The European Physical Journal Plus · 2022-03-22

    Shiv Bahadur Patel, Anshuman Srivastava, Ramesh Sharma, Jisha Annie Abraham, Vipul Srivastava

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  3. Structural, Elastic, Electronic, Magnetic, and Thermoelectric Properties of the IrFeSi Half-Heusler Compound: A First-Principles Study

    SPIN · 2022-04-22

    Asma Zair, Nabila Brahmi-Chendouh, Tarik Ouahrani, Nabila Niama Koudjeti, Smaîne Bekhechi

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  4. First Principles Study of New d0 Half-Metallic Ferromagnetism in CsBaC Ternary Half-Heusler Alloy

    Journal of Superconductivity and Novel Magnetism · 2022-09-20

    Debidatta Behera, Jisha Annie Abraham, Ramesh Sharma, Sanat Kumar Mukherjee, Ekta Jain

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  5. A Comprehensive GGA Investigation on the Structural, Elastic, Electronic, and Magnetic Properties of Vanadium-Based Half-Heusler XVZ (X = Cr, Mn, Fe; Z = Sn, Sb) Compounds

    Journal of Electronic Materials · 2023-04-25

    M. Musa Saad H.‐E., B. O. Alsobhi

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  6. Structural, thermoelectric, elastic, and electronic properties of XPdH3 (X = Li, Na, K) for hydrogen storage application: A first principle study

    Research Square · 2023-07-26

    Saba Abdul Shakoor, Gulam Murtazaa, Hafiz Hamid Raza, Nazir Ahmad, Senia Abdur Rehman

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  7. A comprehensive DFT study on the physical properties of XCrAl (X= Fe, Co, Ni, Cu) half-Heusler alloys for applications in high-temperature technology

    Physica B Condensed Matter · 2023-08-24

    Minhajul Islam, Md Abdur Rob Sheikh

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  8. Insight into the structural, elastic, lattice dynamical, optical, and thermoelectric properties of novel Heusler alloy LiCaBi by first-principles approach

    Chinese Journal of Physics · 2023-10-14

    Jisha Annie Abraham, Debidatta Behera, Kshitij Srivastava, Anshuman Srivastava, Ramesh Sharma, Murefah mana Al‐Anazy, Elhussaien Elshiekh, Sanat Kumar Mukherjee

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  9. 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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  10. Unveiling the Structural, Elastic, Magnetic, Electronic and Thermoelectric Properties of 4d-3d Transition Metals Based Half-Heuslers Rucrm (M = Si, Ge, Sn, Sb): A Systematic Dft and Dft+U Study

    SSRN Electronic Journal · 2024-01-01

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  11. Unveiling the Structural, Elastic, Magnetic, Electronic and Thermoelectric Properties of 4d-3d Transition Metals Based Half-Heuslers Rucrm (M = Si, Ge, Sn, Sb): A Systematic Dft and Dft+U Study

    SSRN Electronic Journal · 2024-01-01

    Mohamed Hasab-Elkhalig, B. O. Alsobhi

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  12. Uniaxial Strain-Induced Stacking Order Change in Trilayer Graphene

    ACS Applied Materials & Interfaces · 2024-01-31

    Aditya Dey, Ahmad Azizimanesh, Stephen M. Wu, Hesam Askari

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  13. Structural, electronic, thermoelectric, thermodynamic, and elastic properties of XPH2 (X = Li, Na, K) for hydrogen storage application: A first principle study

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    Saba Abdul Shakoor, G. Murtaza, Hafiz Hamid Raza, Nazir Ahmad, Muryam Iftikhar, Abdul Hakim Shah, Ahmad Ayyaz

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  14. Hydrostatic Pressure‐Tuning of Opto‐Electronic and Thermoelectric Properties Half‐Heusler Alloy RhTiP With DFT Analysis

    International Journal of Quantum Chemistry · 2024-09-23

    Aparna Dixit, Arti Saxena, Jisha Annie Abraham, Shubha Dubey, Ramesh Sharma, Saif M. H. Qaid, Ivan Štich, Muhammad Aslam, Anatoly Zetsepin

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  15. First-principles calculations to investigate optoelectronic of transition-metal half-Heusler alloys MTiSn (M = Pd and Pt) for optoelectronics applications

    Chemical Physics · 2024-09-25

    M. Musa Saad H.‐E., B. O. Alsobhi

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  16. Ab-initio investigation of structural, electronic, thermoelectric and optical properties of Full-Heusler X2MnB (X = Ti, Zr) for energy harvesting applications

    Inorganic Chemistry Communications · 2024-09-26

    Qiong Peng, Nazia Iram, Ramesh Sharma, Aman Kumar, Abdullah Saad Alsubaie, Javed Rehman

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  17. Theoretical investigation of structural, mechanical, electronic, optical, and thermal properties of ternary compounds of heusler alloy ANiSn (A= TI, TH, U) using first principles calculations

    Physica B Condensed Matter · 2024-09-28

    Md. Shahazan Parves, Morshed Alam, Md. Abu Rayhan Khan, Md. Rasheduzzaman, Rashel Mohammad Khokan, M. Moazzam Hossen, Md. Zahid Hasan

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  18. Unveiling the structural, elastic, magnetic, electronic and thermoelectric properties of 4d–3d transition metals based half-Heuslers RuCrM (M = Si, Ge, Sn, Sb): a systematic DFT and DFT + U study

    The European Physical Journal B · 2024-12-01

    M. Musa Saad H.‐E., B. O. Alsobhi

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  19. Comprehensive Atomistic Modulating of ThCu2X2 (X = N, P, As, Sb, Bi) Compounds for Opto-Electronic and Thermo-Electric Applications

    Journal of Electronic Materials · 2024-12-22

    Junaid Khan, Matiullah Khan, Waqar Uddin, Ashim Dutta, Shakir Ullah, ‏Abdullah K. Alanazi

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

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

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

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  23. A comprehensive study of physical properties of TMP2 (TM = Fe, Ru, Os): As semiconductors for optoelectronic and thermoelectronic applications

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  24. Structural, Magnetic, Electronic, and Optical Properties of New Half-Metallic Half-Heusler Alloys MVSn (M = Pd and Pt): First-Principles DFT Study

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  25. Theoretical investigation on the multifunctional attributes of RhHfX (X=P, As) half Heusler semiconductor for advanced technological applications

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  26. Computational investigation of LiMgZ half-heusler phases where Z = P, as, and Bi for optoelectronic and photoelectronic applications

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  27. Exploring hydrogen storage and physical characteristics of double perovskite hydrides Rb₂LiXH₆ (X = Al, Ga): A first-principles study

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  28. Effect of spin polarization on multifunctional physical properties of the quaternary Heusler alloys CrZCoSn (Z = Zr, Hf) for energy technologies: A comprehensive DFT study

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    Kamal Kumar, Aparna Dixit, Abhishek Kumar Mishra, Soni Mishra, Ramesh K. Sharma

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  29. First principles characterizations of structural, electronic, and magnetic properties of ga2niru heusler compound

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  30. First-principles DFT investigation of structural, electronic, optical, mechanical, and thermoelectric properties of VCoSn half-heusler compound

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

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