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RESEARCH PAPER · RSC Advances · 2018

A case study of Fe 2 TaZ (Z = Al, Ga, In) Heusler alloys: hunt for half-metallic behavior and thermoelectricity

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A case study of Fe 2 TaZ (Z = Al, Ga, In) Heusler alloys: hunt for half-metallic behavior and thermoelectricityOriginalThe n- and p-type thermoelectric response of a semiconducting Co-based quaternary Heusler alloy: a density functional approach25Competition of L21 and L10 ordering in Pd2MnSe, Pd2FeSe, Pd2MnTe and Pd2FeTe Heusler alloys7Competition between cubic and tetragonal phases in all-d-metal Heusler alloys, X 2−x Mn1+x V (X = Pd, Ni, Pt, Ag, Au, Ir, Co; x = 1, 0): a new potential direction of the Heusler family53Novel half-metallic L21 structured full-Heusler compound for promising spintronic applications: A DFT-based computer simulation66Theoretical investigation of magnetic, electronic, thermoelectric and thermodynamic properties of Fe2TaZ (Z= B, In) compounds by GGA and GGA+U approaches36Robust stability, half-metallic ferrimagnetism and thermoelectric properties of new quaternary Heusler material: A first principles approach84Thermoelectric properties, phonon, and mechanical stability of new half-metallic quaternary Heusler alloys: FeRhCrZ (Z = Si and Ge)143Exploring thermoelectric properties and stability of half-Heusler PtXSn (X = Zr, Hf) semiconductors: A first principle investigation54Boosting the thermoelectric performance of Fe2VAl−type Heusler compounds by band engineering88Origin of pseudo gap and thermoelectric signatures of semimetallic Ru2TaGa: Structural stability from phonon dynamics, mechanical, and thermodynamic predictions45Structural, electronic, mechanical, and thermoelectric properties of LiTiCoX (X = Si, Ge) compounds37Electronic structure, thermoelectric, mechanical and phonon properties of full-Heusler alloy (Fe2CrSb): a first-principles study11Tunable indirect to direct band gap transition of Fe 2 TaX (X=Al and Ga) Heusler alloy under hydrostatic pressure effect11Investigation of electronic, mechanical and thermoelectric properties of quaternary Heusler compounds ZrRhTiZ (Z = ln, Al)6First-principles calculations on the electronic structure and thermoelectric properties of quaternary Heusler compounds: LiScPtSi and LiScPdGe22First-principles calculations to investigate new ferromagnetic quaternary Heusler alloys FeZrTiZ(Z=Si, Sn, Pb): Compatible for spin polarized device and waste heat recovery applications18First principles calculations to investigate Li-based quaternary Heusler compounds LiHfCoX (X = Ge, Sn) for thermoelectric applications30Ab initio prediction of half-metallicity in the NaMnZ2 (Z = S, Se, Te) ternary layered compounds2First-principles study on novel Fe-based quaternary Heusler alloys, with robust half-metallic, thermoelectric and optical properties44Exploring structural, electronic, phonon, mechanical, elastic, thermodynamic, and thermoelectric properties of the Li based quaternary Heusler LiTaCoAl by DFT: A multifunctional smart material8Roadmap on energy harvesting materials118Electronic structure, phonon stability, mechanical and high-temperature thermoelectric properties of Li-based quaternary Heusler alloys17LiNbCoX (X = Al, Ga) quaternary Heusler compounds for high-temperature thermoelectric properties: a computational approach31Al-Fe-Ta Ternary Phase Diagram Evaluation0Structural, mechanical, electronic, magnetic, optical, and thermoelectric properties of a new equiatomic quaternary heusler compound FeZrCrZ (Z = Si, Ge, Sn): A first-principles investigation10Excellent thermoelectric performance of Fe2NbAl alloy induced by strong crystal anharmonicity and high band degeneracy10Iterative composition optimization in Fe 2 VA 1 –based thin-film thermoelectrics using single-target sputtering2Structural stability and high-temperature thermoelectric performance of LiYPdSn quaternary heusler compound8Ab Initio Study of Novel Quaternary Heusler LiTiRhZ (Z = Si, Ge, Sn) Compounds for Thermoelectric Application1Recent progress in Fe- and Ru-based full-Heusler bulk thermoelectrics10Research progress on Mn-based and Co-based Full-Heusler alloys4Comparative Study of Optoelectronic and Thermoelectric Performance of Quaternary Heusler LiHfRhZ (Z = Si, Ge) Alloys for Energy Harvesting Applications0Investigation of Structural, Electronic and Optical properties of Quaternary Heusler LiTiRhSn Compound0

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  1. The n- and p-type thermoelectric response of a semiconducting Co-based quaternary Heusler alloy: a density functional approach

    Journal of Materials Chemistry C · 2019-01-01

    Enamullah Enamullah, Pil‐Ryung Cha

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  2. Competition of L21 and L10 ordering in Pd2MnSe, Pd2FeSe, Pd2MnTe and Pd2FeTe Heusler alloys

    Results in Physics · 2019-01-14

    Mengxin Wu, Yilin Han, Liying Wang, Tie jun Yang, Min-Quan Kuang, Xuebin Chen, Xiaotian Wang

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  3. Competition between cubic and tetragonal phases in all-d-metal Heusler alloys, X 2−x Mn1+x V (X = Pd, Ni, Pt, Ag, Au, Ir, Co; x = 1, 0): a new potential direction of the Heusler family

    IUCrJ · 2019-04-23

    Yilin Han, Mengxin Wu, Yu Feng, Zhenxiang Cheng, Tingting Lin, Tie jun Yang, R. Khenata, Xiaotian Wang

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  4. Novel half-metallic L21 structured full-Heusler compound for promising spintronic applications: A DFT-based computer simulation

    Journal of Magnetism and Magnetic Materials · 2019-05-09

    Shakeel Ahmad Khandy, Jeng‐Da Chai

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  5. Theoretical investigation of magnetic, electronic, thermoelectric and thermodynamic properties of Fe2TaZ (Z= B, In) compounds by GGA and GGA+U approaches

    Computational Condensed Matter · 2019-10-09

    Youcef Guermit, Mohammed Drief, T. Lantri, Abdallah Tagrerout, H. Rached, Nour-Eddine Benkhettou, Djamel Rached

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  6. 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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  7. Thermoelectric properties, phonon, and mechanical stability of new half-metallic quaternary Heusler alloys: FeRhCrZ (Z = Si and Ge)

    Journal of Applied Physics · 2020-04-22

    Shakeel Ahmad Khandy, Jeng‐Da Chai

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  8. 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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  9. Boosting the thermoelectric performance of Fe2VAl−type Heusler compounds by band engineering

    Physical review. B./Physical review. B · 2021-02-01

    Fabian Garmroudi, Alexander Riss, Michael Parzer, Nikolas Reumann, Herbert Müller, Ernst Bauer, Sergii Khmelevskyi, R. Podloucky, Takao Mori, Kazuki Tobita, Yukari Katsura, Kaoru Kimura

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  10. Origin of pseudo gap and thermoelectric signatures of semimetallic Ru2TaGa: Structural stability from phonon dynamics, mechanical, and thermodynamic predictions

    Journal of Physics and Chemistry of Solids · 2021-04-02

    Shakeel Ahmad Khandy, Jeng‐Da Chai

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  11. Structural, electronic, mechanical, and thermoelectric properties of LiTiCoX (X = Si, Ge) compounds

    International Journal of Energy Research · 2021-05-20

    Jaspal Singh, Kulwinder Kaur, Shakeel Ahmad Khandy, Shobhna Dhiman, Megha Goyal, Suram Singh Verma

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  12. 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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  13. Tunable indirect to direct band gap transition of Fe 2 TaX (X=Al and Ga) Heusler alloy under hydrostatic pressure effect

    Computational Materials Science · 2021-12-01

    Jaafar Jalilian, G. Rezaei, Behrooz Vaseghi, Faramarz Kanjouri, Sheida Fakhri, Ali Ramazani

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  14. Investigation of electronic, mechanical and thermoelectric properties of quaternary Heusler compounds ZrRhTiZ (Z = ln, Al)

    Materials Today Proceedings · 2022-01-01

    Vivek Kumar, Mohit Kumar, Mukhtiyar Singh

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  15. First-principles calculations on the electronic structure and thermoelectric properties of quaternary Heusler compounds: LiScPtSi and LiScPdGe

    Materials Today Communications · 2022-07-08

    Jaspal Singh, Kulwinder Kaur, Muzzammil Ahmad Bhat, Utkirjon Sharopov, Shobhna Dhiman, Megha Goyal, Suram Singh Verma, Shakeel Ahmad Khandy

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  16. First-principles calculations to investigate new ferromagnetic quaternary Heusler alloys FeZrTiZ(Z=Si, Sn, Pb): Compatible for spin polarized device and waste heat recovery applications

    Solid State Sciences · 2022-07-14

    Shobana Priyanka D, J. B. Sudharsan, M. Srinivasan, P. Ramasamy, Mukesh K. Choudhary, Ponniah Ravindran

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  17. First principles calculations to investigate Li-based quaternary Heusler compounds LiHfCoX (X = Ge, Sn) for thermoelectric applications

    Physica Scripta · 2022-08-24

    Tavneet Kaur, Jaspal Singh, Megha Goyal, Kulwinder Kaur, Shakeel Ahmad Khandy, Muzzammil Ahmad Bhat, Utkirjon Sharopov, Shobhna Dhiman, Aadil Fayaz Wani, Bindu Rani, Murari Mohan Sinha, Suram Singh Verma

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  18. Ab initio prediction of half-metallicity in the NaMnZ2 (Z = S, Se, Te) ternary layered compounds

    Computational Condensed Matter · 2022-10-06

    Nedjmeddine Ghermoul, Abdelnour Benmakhlouf, Fares Faid, Y. Bourourou, Abdelmadjid Bouhemadou, K. Fakhreddine, Said Maabed, M. Bouchenafa, Abdelouahab Bentabet, I. Galanakis

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  19. First-principles study on novel Fe-based quaternary Heusler alloys, with robust half-metallic, thermoelectric and optical properties

    RSC Advances · 2023-01-01

    Roshme Prakash, G. Kalpana

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  20. Exploring structural, electronic, phonon, mechanical, elastic, thermodynamic, and thermoelectric properties of the Li based quaternary Heusler LiTaCoAl by DFT: A multifunctional smart material

    Materials Today Proceedings · 2023-02-01

    Jaspal Singh, Tavneet Kaur, Megha Goyal, Kulwinder Kaur, Suram Singh Verma, Murari Mohan Sinha

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  21. Roadmap on energy harvesting materials

    Journal of Physics Materials · 2023-03-17

    Vincenzo Pecunia, S. Ravi P. Silva, Jamie Phillips, Elisa Artegiani, Alessandro Romeo, Hongjae Shim, Jongsung Park, Jin Hyeok Kim, Jae Sung Yun, Gregory Charles Welch, Bryon W. Larson, Myles Creran, Audrey Laventure, Kezia Sasitharan, Natalie Flores‐Díaz, Marina Freitag, Jie Xu, Thomas Meredith Brown, Benxuan Li, Yiwen Wang, Zhe Li, Bo Hou, Behrang H. Hamadani, Emmanuel Defaÿ, Veronika Kovacova, Sebastjan Glinšek, Sohini Kar‐Narayan, Yang Bai, Da Bin Kim, Yong Soo Cho, Agnė Žukauskaitė, S. Barth, Feng Ru Fan, Wenzhuo Wu, Pedro Filipe Ribeiro Costa, F. Javier del Campo, Senentxu Lanceros-Méndez, Hamideh Khanbareh, Zhong Lin Wang, Xiong Pu, Caofeng Pan, Renyun Zhang, Jing Xu, Xun Zhao, Yihao Zhou, Guorui Chen, Trinny Tat, Il Woo Ock, Jun Chen, Sontyana Adonijah Graham, Jae Su Yu, Lingzhi Huang, Dandan Li, Ming‐Guo Ma, Jikui Luo, Feng Yi Jiang, Pooi See Lee, Bhaskar Dudem, Venkateswaran Vivekananthan, Mercouri G. Kanatzidis, Hongyao Xie, Xiao‐Lei Shi, Zhi‐Gang Chen, Alexander Riss, Michael Parzer, Fabian Garmroudi, Ernst Bauer, Duncan Zavanelli, Madison K. Brod, Muath Al Malki, Gerald Jeffrey Snyder, Kirill A. Kovnir, Susan M. Kauzlarich, Ctirad Uher, Jinle Lan, Yuanhua Lin, L. Fonseca, Àlex Morata, Marisol Martín‐González, Giovanni Pennelli, David Berthebaud, Takao Mori, Robert J. Quinn, Jan‐Willem G. Bos, Christophe Candolfi, P. Gougeon, P. Gall, Bertrand Lenoir, Deepak Venkateshvaran, B. Kaestner, Yunshan Zhao, Gang Zhang, Yoshiyuki Nonoguchi, Bob C. Schroeder, Emiliano Bilotti, Akanksha K. Menon, Jeffrey J. Urban, Oliver Fenwick, Ceyla Asker, Albert Alec Talin

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  22. Electronic structure, phonon stability, mechanical and high-temperature thermoelectric properties of Li-based quaternary Heusler alloys

    Current Applied Physics · 2023-04-13

    Jaspal Singh, Kulwinder Kaur, Ishtihadah Islam, Jan Mohammad Mir, Megha Goyal, Tavneet Kaur, Suram Singh Verma, Atif Mossad Ali, Shakeel Ahmad Khandy

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  23. LiNbCoX (X = Al, Ga) quaternary Heusler compounds for high-temperature thermoelectric properties: a computational approach

    Bulletin of Materials Science · 2023-05-19

    Jaspal Singh, Tavneet Kaur, Amrit Pal Singh, Megha Goyal, Kulwinder Kaur, Shakeel Ahmad Khandy, Ishtihadah Islam, Aadil Fayaz Wani, Ram Krishan, Murari Mohan Sinha, Suram Singh Verma

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  24. Al-Fe-Ta Ternary Phase Diagram Evaluation

    MSI Eureka · 2023-06-09

    Anatolii Bondar, Oksana Tymoshenko, Oleksandr Dovbenko

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  25. Structural, mechanical, electronic, magnetic, optical, and thermoelectric properties of a new equiatomic quaternary heusler compound FeZrCrZ (Z = Si, Ge, Sn): A first-principles investigation

    Materials Science in Semiconductor Processing · 2024-07-13

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  26. Excellent thermoelectric performance of Fe2NbAl alloy induced by strong crystal anharmonicity and high band degeneracy

    npj Quantum Materials · 2024-08-13

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  27. Iterative composition optimization in Fe 2 VA 1 –based thin-film thermoelectrics using single-target sputtering

    Physical Review Materials · 2024-09-25

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  28. Structural stability and high-temperature thermoelectric performance of LiYPdSn quaternary heusler compound

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  29. Ab Initio Study of Novel Quaternary Heusler LiTiRhZ (Z = Si, Ge, Sn) Compounds for Thermoelectric Application

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  30. Recent progress in Fe- and Ru-based full-Heusler bulk thermoelectrics

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  31. Research progress on Mn-based and Co-based Full-Heusler alloys

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  32. Comparative Study of Optoelectronic and Thermoelectric Performance of Quaternary Heusler LiHfRhZ (Z = Si, Ge) Alloys for Energy Harvesting Applications

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  33. Investigation of Structural, Electronic and Optical properties of Quaternary Heusler LiTiRhSn Compound

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