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RESEARCH PAPER · Journal of Alloys and Compounds · 2017

Ti based half Heusler compounds: A new on the screen with robustic thermoelectric performance

Kulwinder Kaur, Ranjan Kumar

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Ti based half Heusler compounds: A new on the screen with robustic thermoelectric performanceOriginalThermoelectric performance of p-type half-Heusler alloys ScMSb (M = Ni, Pd, Pt) by ab initio calculations48Structural, electronic, magnetic and vibrational properties of half-Heusler NaZrZ (Z = P, As, Sb) compounds52Theoretical study of structural, electronic, phonon and thermoelectric properties of KScX (X=Sn and Pb) and KYX (X=Si and Ge) half-Heusler compounds with 8 valence electrons count71High thermoelectric power factors of p-type half-Heusler alloys YNiSb, LuNiSb, YPdSb, and LuPdSb56A first-principles investigation of Topological Phase Transition in face-centred cubic LiMgBi0Volume expansive pressure (VEP) driven non-trivial topological phase transition in LiMgBi10Robust stability, half-metallic ferrimagnetism and thermoelectric properties of new quaternary Heusler material: A first principles approach84Strain engineering of electronic structure, phonon, and thermoelectric properties of p-type half-Heusler semiconductor99Power Factors of p-type Half-Heusler Alloys ScNiBi, YNiBi, and LuNiBi by ab initio Calculations15Intrinsic magnetism and thermoelectric applicability of novel halide perovskites Cs2GeMnX6 (X = Cl, Br): Route towards spintronics and energy harvesting technologies26Exploring thermoelectric properties and stability of half-Heusler PtXSn (X = Zr, Hf) semiconductors: A first principle investigation54Advances in the applications of thermoelectric materials1Traditional thermoelectric materials and challenges3Understanding the stability concerns and electronic structure of CsYbX3 (X=Cl,Br) halidoperovskites for optoelectronic applications38First-principles study of electronic structure and thermoelectric properties of p-type XIrSb(X = Ti, Zr and Hf) half-Heusler compounds25Lattice Dynamics and thermodynamic Responses of XNbSn Half-Heusler Semiconductors: A First-Principles Approach12Theoretical investigation of ternary semiconductors half-Heusler RhTaZ (Z = Si, Ge and Sn) for thermoelectric applications10Electronic structure, thermoelectric, mechanical and phonon properties of full-Heusler alloy (Fe2CrSb): a first-principles study11Inspecting the electronic structure and thermoelectric power factor of novel p-type half-Heuslers87Bulk and Nanocomposite Thermoelectrics: Synthesis, Properties, and Applications2Exchange-Correlation and Spin-Orbit Coupling Effects in 18-Electrons Transparent Conductors Half-Heusler: Ab-Initio Study1Recent advances in designing thermoelectric materials169Exchange-correlation and spin-orbit coupling effects in 18-electrons transparent conductors half-Heusler: Ab-initio study14Thermoelectric Performance of XXYIn (X = Fe, Ru; Y = Nb, V) Heusler Alloys: A DFT Study3Intrinsic and strain dependent ultralow thermal conductivity in novel AuX (X = Cu, Ag) monolayers for outstanding thermoelectric applications14First-principles calculations to investigate structural, electronic, phonon, magnetic and thermal properties of stable halide perovskite semiconductors Cs2GeMnI6 and Cs2GeNiI622First-principles investigation of the electronic, mechanical, and thermoelectric properties of TiIrP7DFT modeling techniques to understand the potential applicability of novel double perovskite semiconductor Ba2LuNbO6 for sustainable thermoelectrics and optoelectronic perspectives12High-Throughput Exploration of Half-Heusler Phases for Thermoelectric Applications6Holistic Exploration of Structural, Electronic, Magnetic, Transport, Mechanical, and Thermodynamic Characteristics, Including Curie Temperature Analysis8Probing the thermoelectric and optical performance of half-Heusler PtZrX (X = Si, Ge) semiconductors: a first principles investigation36Machine Learning-Based Predictions of Power Factor for Half-Heusler Phases5Strain effects on electronic and dynamical properties of half-Heusler semiconductors: insights from Meta-GGA5Electronic structure, mechanical, phonon, magnetic, and transport analysis of newly inorganic halide double perovskite semiconductors Rb2GeMnX6 (X = Cl, Br) from first-principles DFT calculations11Exploring novel filled skutterudites: A comprehensive DFT Modeling study on electronic, magnetic, curie temperature, elastic, thermal, and thermoelectric properties6Exploration of Promising Ferromagnetism and Unravelling Ultralow Lattice Thermal Conductivity in Lead-Free Double Perovskite Halides for Semiconductor Spintronics and Green Technologies1Theoretical insights into off-stoichiometric Zr ( x ) Ti ( 1 − x ) IrSb half-Heusler alloys: a first principle calculations3Comprehensive DFT study on the physical properties of the CsNaICl quaternary Heusler compound13Ab initio study of MnScNbX (X = Al, Ga) quaternary Heusler alloys as promising thermoelectric materials2Impact 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 chemistries0Optimizing the Thermoelectric Performance of TiCoSb Half-Heusler Alloy through Isovalent Ir-d Orbital Engineering0Ab-initio analysis of electronic structure, mechanical, magnetic, and transport performance of Na2GeMnX6 (X = Cl, Br) halide double perovskites0Insights into neutral vacancies and antisite defects and their defect engineering in TiIrSb half-Heusler alloy: first-principles electronic and optical effects0

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  1. Thermoelectric performance of p-type half-Heusler alloys ScMSb (M = Ni, Pd, Pt) by ab initio calculations

    Journal of Alloys and Compounds · 2018-05-24

    Maciej J. Winiarski, Kaja Bilińska, Kamil Ciesielski, D. Kaczorowski

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  2. Structural, electronic, magnetic and vibrational properties of half-Heusler NaZrZ (Z = P, As, Sb) compounds

    Physics Letters A · 2018-07-09

    Mahmood Moradi, Nasrin Taheri, Mohammad Rostami

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  3. Theoretical study of structural, electronic, phonon and thermoelectric properties of KScX (X=Sn and Pb) and KYX (X=Si and Ge) half-Heusler compounds with 8 valence electrons count

    Journal of Alloys and Compounds · 2019-01-08

    Deepika Shrivastava, Sankar P. Sanyal

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  4. High thermoelectric power factors of p-type half-Heusler alloys YNiSb, LuNiSb, YPdSb, and LuPdSb

    Intermetallics · 2019-02-16

    Maciej J. Winiarski, Kaja Bilińska

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  5. A first-principles investigation of Topological Phase Transition in face-centred cubic LiMgBi

    arXiv (Cornell University) · 2019-05-24

    Raghottam M. Sattigeri, Sharad Babu Pillai, Prafulla K. Jha, Brahmananda Chakraborty

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  6. Volume expansive pressure (VEP) driven non-trivial topological phase transition in LiMgBi

    Physical Chemistry Chemical Physics · 2020-01-01

    Raghottam M. Sattigeri, Sharad Babu Pillai, Prafulla K. Jha, Brahmananda Chakraborty

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  7. Robust stability, half-metallic ferrimagnetism and thermoelectric properties of new quaternary Heusler material: A first principles approach

    Journal of Magnetism and Magnetic Materials · 2020-03-12

    Shakeel Ahmad Khandy, Jeng‐Da Chai

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  8. Strain engineering of electronic structure, phonon, and thermoelectric properties of p-type half-Heusler semiconductor

    Journal of Alloys and Compounds · 2020-08-21

    Shakeel Ahmad Khandy, Jeng‐Da Chai

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  9. Power Factors of p-type Half-Heusler Alloys ScNiBi, YNiBi, and LuNiBi by ab initio Calculations

    Acta Physica Polonica A · 2020-09-01

    Maciej J. Winiarski, Kaja Bilińska

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  10. Intrinsic magnetism and thermoelectric applicability of novel halide perovskites Cs2GeMnX6 (X = Cl, Br): Route towards spintronics and energy harvesting technologies

    Materials Science and Engineering B · 2020-12-16

    Saveer Ahmad Khandy, Dinesh C. Gupta

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  11. Exploring thermoelectric properties and stability of half-Heusler PtXSn (X = Zr, Hf) semiconductors: A first principle investigation

    Computational Materials Science · 2020-12-25

    Shakeel Ahmad Khandy, Kulwinder Kaur, Shobhna Dhiman, Jaspal Singh, Vipin Kumar

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  12. Advances in the applications of thermoelectric materials

    Elsevier eBooks · 2021-01-01

    Ranber Singh

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  13. Traditional thermoelectric materials and challenges

    Elsevier eBooks · 2021-01-01

    Kulwinder Kaur, Enamullah Enamullah, Shakeel Ahmad Khandy, Jaspal Singh, Shobhna Dhiman

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  14. Understanding the stability concerns and electronic structure of CsYbX3 (X=Cl,Br) halidoperovskites for optoelectronic applications

    Journal of Alloys and Compounds · 2021-02-05

    Shakeel Ahmad Khandy, Saamin Gowhar Vaid, Ishtihadah Islam, Aurangzeb Khurram Hafiz, Jeng‐Da Chai

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

    Materials Science in Semiconductor Processing · 2021-03-07

    Muyiwa Kehinde Bamgbose

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  16. Lattice Dynamics and thermodynamic Responses of XNbSn Half-Heusler Semiconductors: A First-Principles Approach

    Journal of the Nigerian Society of Physical Sciences · 2021-05-29

    O. E. Osafile, Nelson Oyindenyifa Nenuwe

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  17. Theoretical investigation of ternary semiconductors half-Heusler RhTaZ (Z = Si, Ge and Sn) for thermoelectric applications

    Modern Physics Letters B · 2021-07-16

    Mohammed Amine Boudjeltia, Zoubir Aziz, Sabria Terkhi, Mohammed Abderrahim Bennani, Shakeel Ahmad Khandy, Bouabdellah Bouadjemi, Mansour Benidris, Samir BENTATA

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  18. Electronic structure, thermoelectric, mechanical and phonon properties of full-Heusler alloy (Fe2CrSb): a first-principles study

    Bulletin of Materials Science · 2021-07-27

    Mansour Benidris, Zoubir Aziz, Shakeel Ahmad Khandy, Sabria Terkhi, Muhammad Aftab Ahmad, Bouabdellah Bouadjemi, Mohammed Abderrahim Bennani, A. Laref

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  19. Inspecting the electronic structure and thermoelectric power factor of novel p-type half-Heuslers

    Scientific Reports · 2021-10-21

    Shakeel Ahmad Khandy

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  20. Bulk and Nanocomposite Thermoelectrics: Synthesis, Properties, and Applications

    Engineering materials · 2022-01-01

    M.S. Shalaby, Salwa Hamdy, Ishtihadah Islam, Kulwinder Kaur, Aamer Nazir, Shakeel Ahmad Khandy

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  21. 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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  22. 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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  23. 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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  24. Thermoelectric Performance of XXYIn (X = Fe, Ru; Y = Nb, V) Heusler Alloys: A DFT Study

    Journal of Superconductivity and Novel Magnetism · 2022-08-31

    Yazeed Alnafie, G. S. AlGhamdi, Abdullah A. AlShaikhi, Ranjan Kumar

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  25. Intrinsic and strain dependent ultralow thermal conductivity in novel AuX (X = Cu, Ag) monolayers for outstanding thermoelectric applications

    Physical Chemistry Chemical Physics · 2023-01-01

    Aadil Fayaz Wani, Shakeel Ahmad Khandy, Lokanath Patra, Marutheeswaran Srinivasan, Jaspal Singh, Atif Mossad Ali, Ishtihadah Islam, Shobhna Dhiman, Kulwinder Kaur

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  26. First-principles calculations to investigate structural, electronic, phonon, magnetic and thermal properties of stable halide perovskite semiconductors Cs2GeMnI6 and Cs2GeNiI6

    Journal of Alloys and Compounds · 2023-04-26

    Saveer Ahmad Khandy, Thamraa M. Alshahrani, Halemah Ibrahim Elsaeedy, Dinesh C. Gupta

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  27. First-principles investigation of the electronic, mechanical, and thermoelectric properties of TiIrP

    Computational Condensed Matter · 2023-05-29

    O. R. Jolayemi, Bamidele Ibrahim Adetunji, Paul O. Adebambo, Stéphane Kenmoe, G.A. Adebayo

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  28. DFT modeling techniques to understand the potential applicability of novel double perovskite semiconductor Ba2LuNbO6 for sustainable thermoelectrics and optoelectronic perspectives

    Journal of Solid State Chemistry · 2023-09-03

    Saveer Ahmad Khandy, A. Almeshal, Thamraa M. Alshahrani, Dinesh C. Gupta, El Sayed Yousef

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

    Crystals · 2023-09-17

    Kaja Bilińska, Maciej J. Winiarski

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  30. Holistic Exploration of Structural, Electronic, Magnetic, Transport, Mechanical, and Thermodynamic Characteristics, Including Curie Temperature Analysis

    ACS Omega · 2023-12-05

    Poorva Nayak, Pankaj Srivastava, Dinesh C. Gupta

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  31. Probing the thermoelectric and optical performance of half-Heusler PtZrX (X = Si, Ge) semiconductors: a first principles investigation

    Materials Advances · 2024-01-01

    Bharti Gurunani, Dinesh C. Gupta

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  32. Machine Learning-Based Predictions of Power Factor for Half-Heusler Phases

    Crystals · 2024-04-09

    Kaja Bilińska, Maciej J. Winiarski

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  33. 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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  34. Electronic structure, mechanical, phonon, magnetic, and transport analysis of newly inorganic halide double perovskite semiconductors Rb2GeMnX6 (X = Cl, Br) from first-principles DFT calculations

    Optical and Quantum Electronics · 2024-06-08

    Saveer Ahmad Khandy, Reem Alotaibi, Dinesh C. Gupta, Murefah mana Al‐Anazy, Imed Boukhris

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  35. Exploring novel filled skutterudites: A comprehensive DFT Modeling study on electronic, magnetic, curie temperature, elastic, thermal, and thermoelectric properties

    Solid State Sciences · 2024-07-06

    Poorva Nayak, Dinesh C. Gupta

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  36. Exploration of Promising Ferromagnetism and Unravelling Ultralow Lattice Thermal Conductivity in Lead-Free Double Perovskite Halides for Semiconductor Spintronics and Green Technologies

    Journal of Inorganic and Organometallic Polymers and Materials · 2024-10-07

    Saveer Ahmad Khandy, Majed Y. A. Almashnowi, Hanan A. Althobaiti, Imen Kebaïli

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  37. 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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  38. Comprehensive DFT study on the physical properties of the CsNaICl quaternary Heusler compound

    Materials Today Communications · 2024-11-23

    S. El Kamli, yassin SELMANI, A. Jabar, L. Bahmad, A. Kassou-Ou-Ali

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  39. Ab initio study of MnScNbX (X = Al, Ga) quaternary Heusler alloys as promising thermoelectric materials

    Journal of Applied Physics · 2025-08-22

    N. Mahanta, Prasanta Kumar Patra

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

    Journal of Materials Chemistry C · 2026-01-01

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

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  43. Ab-initio analysis of electronic structure, mechanical, magnetic, and transport performance of Na2GeMnX6 (X = Cl, Br) halide double perovskites

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  44. Insights into neutral vacancies and antisite defects and their defect engineering in TiIrSb half-Heusler alloy: first-principles electronic and optical effects

    Physica Scripta · 2026-09-25

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