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RESEARCH PAPER · The Journal of Physical Chemistry C · 2020

Key Role of Defects in Thermoelectric Performance of TiMSn (M = Ni, Pd, and Pt) Half-Heusler Alloys

Atreyi Dasmahapatra, Loredana Edith Daga, Antti J. Karttunen, Lorenzo Maschio, Silvia Casassa

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Key Role of Defects in Thermoelectric Performance of TiMSn (M = Ni, Pd, and Pt) Half-Heusler AlloysOriginalSurface and morphological studies of LiNbO 3 : p-type semiconductivity on stoichiometric surfaces11Ab Initio Modeling of MultiWall: A General Algorithm First Applied to Carbon Nanotubes12Doping the permanent magnet CeFe11Ti with Co and Ni using ab-initio density functional methods4Strategy of extra Zr doping on the enhancement of thermoelectric performance for TiZrxNiSn synthesized by a modified solid-state reaction0DFT approaches unraveling the surface and morphological properties of MnMoO433Strategy of Extra Zr Doping on the Enhancement of Thermoelectric Performance for TiZrxNiSn Synthesized by a Modified Solid-State Reaction21High-pressure studies of a biphasic NiTiSn/Ni2TiSn Heusler alloy by in situ X-ray diffraction and first principle calculations.1Computational prediction of high thermoelectric performance in MPtSn (M = Ti, Zr, and Hf) half-Heusler compounds by first-principle study12Unraveling the MnMoO4 polymorphism: a comprehensive DFT investigation of α, β, and ω phases15Robustness in half-metallicity, thermophysical and structural properties of Co 2 YAl (Y = Pd, Ag) Heuslers: a first-principles perspective18Half metallic Heusler alloys XMnGe (X = Ti, Zr, Hf) for spin flip and thermoelectric device application – Material computations24First-principles calculations to investigate optical and electrical properties of the half-Heusler materials TiXSn (X = Ni, Pt)9Roadmap on thermoelectricity30Experimental and computational study of the role of defects and secondary phases on the thermoelectric properties of TiNi 1+ x Sn (0 ≤ x ≤ 0.12) half Heusler compounds6First principle investigation on electronic and thermoelectric properties of CoTiP half-Heusler with Co, Ti, and P vacancies10Half-Heusler Tixsn (X = Pd, Pt and Ni): Electronic, Vibrational, and Defect Properties from First-Principles Calculations0First-principles study on the lattice dynamics, electronic, mechanical, and thermoelectric properties of half-heusler compounds TiXSn (X = Ni, Pd, Pt)15Crucial Role of Ni Point Defects and Sb Doping for Tailoring the Thermoelectric Properties of ZrNiSn Half-Heusler Alloy: An Ab Initio Study3Elastic anisotropy, mechanical, lattice dynamics, and electronic properties of MPdZ (M = Hf, Zr, Ti; Z = Sn, Ge, Si). DFT study8Exploring structural, optoelectronic, and thermoelectric properties of SrCaGe and SrCaSn half Heusler compounds17Computational analysis on novel half Heusler alloys XPdSi(X=Ti,Zr,Hf) for waste heat recycling process5Unraveling the influence of defects and morphology on TiSe2 properties from a DFT approach0Decoding the photocatalytic and biocide properties of tetragonal and orthorhombic AgNbO3 surfaces3First-principles calculations to investigate structural, mechanical, electronic, transport and thermoelectric properties of XTiPd(X=Si, Ge, Sn, Pb) Half Heusler alloys5Ab Initio Investigation of the Stability, Electronic, Mechanical, and Transport Properties of New Double Half Heusler Alloys Ti2Pt2ZSb (Z = Al, Ga, In)10Ca3SbN and Ca3BiN: two promising anti-perovskite thermoelectric materials9Ab-initio technique to examine the mechanical, electronic, optical and thermal features of direct band-gap semiconductors APtSn (A = Ti, Zr, Hf, Th): an extended review2Sr3SbN and Sr3BiN: two anti-perovskite thermoelectric materials with low lattice thermal conductivity5Tailoring the phase transitions in Mn doped SiTiPd half Heusler Alloy—A first principles insight0Advanced properties of CoZrFeP Heusler compound: A spin-gapless semiconductor for thermoelectric and spintronic applications0First-principles calculations to investigate structural, electronic, mechanical, and optical properties of double half-Heusler alloys YNbPd2Sn2, and YNbPt2Sn22Achieving Densification and High Thermoelectric Performance in TiNiSn-Based Alloys with a MoO3 Sintering Aid0

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  1. Surface and morphological studies of LiNbO 3 : p-type semiconductivity on stoichiometric surfaces

    New Journal of Chemistry · 2021-01-01

    Luís Henrique da Silveira Lacerda, Miguel A. San‐Miguel, Sérgio Ricardo de Lázaro

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  2. Ab Initio Modeling of MultiWall: A General Algorithm First Applied to Carbon Nanotubes

    The Journal of Physical Chemistry A · 2021-04-28

    Naiara L. Marana, Yves Nöel, Julio Ricardo Sambrano, Chiara Ribaldone, Silvia Casassa

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  3. Doping the permanent magnet CeFe11Ti with Co and Ni using ab-initio density functional methods

    Physica B Condensed Matter · 2021-07-13

    A. Dasmahapatra, Ruth Martínez-Casado, Carlos Romero‐Muñiz, Mauro Francesco Sgroi, Anna Maria Ferrari, Lorenzo Maschio

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  4. Strategy of extra Zr doping on the enhancement of thermoelectric performance for TiZrxNiSn synthesized by a modified solid-state reaction

    Research Square · 2021-07-24

    Junliang Chen, Hengquan Yang, Chengyan Liu, Jisheng Liang, Lei Miao, Zhongwei Zhang, Pengfei Liu, K. Yoshida, Chen Chen, Qian Zhang, Qi Hang Zhou, Yuntiao Liao, Ping Wang, Zhixia Li, Biaolin Peng

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  5. DFT approaches unraveling the surface and morphological properties of MnMoO4

    Applied Surface Science · 2021-08-10

    Luís Henrique da Silveira Lacerda, Miguel A. San‐Miguel

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  6. Strategy of Extra Zr Doping on the Enhancement of Thermoelectric Performance for TiZrxNiSn Synthesized by a Modified Solid-State Reaction

    ACS Applied Materials & Interfaces · 2021-10-07

    Junliang Chen, Hengquan Yang, Chengyan Liu, Jisheng Liang, Lei Miao, Zhongwei Zhang, Pengfei Liu, Kenta Yoshida, Chen Chen, Qian Zhang, Qi Feng Zhou, Yuntiao Liao, Ping Wang, Zhixia Li, Biaolin Peng

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  7. High-pressure studies of a biphasic NiTiSn/Ni2TiSn Heusler alloy by in situ X-ray diffraction and first principle calculations.

    Journal of Alloys and Compounds · 2022-02-09

    Aercio F.F. de F. Pereira, Paola de Araújo Gomes, Camila da Costa Pinto, Querem Hapuque Félix Rebelo, Angsula Ghosh, Daniela Menegon Trichês, J.C. de Lima, Sérgio Michielon de Souza

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  8. Computational prediction of high thermoelectric performance in MPtSn (M = Ti, Zr, and Hf) half-Heusler compounds by first-principle study

    Solid State Sciences · 2022-03-16

    Xilin Xiong, Quanwei Jiang, Rundong Wan, Zhengfu Zhang, Ying Lei, Guocai Tian

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  9. Unraveling the MnMoO4 polymorphism: a comprehensive DFT investigation of α, β, and ω phases

    Journal of Materials Science · 2022-05-23

    Luís Henrique da Silveira Lacerda, Miguel A. San‐Miguel

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  10. Robustness in half-metallicity, thermophysical and structural properties of Co 2 YAl (Y = Pd, Ag) Heuslers: a first-principles perspective

    Molecular Physics · 2022-09-14

    Ashwani Kumar, Saurabh Singh, Shakeel Ahmad Sofi, Tarun Chandel, Naveen Thakur

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  11. Half metallic Heusler alloys XMnGe (X = Ti, Zr, Hf) for spin flip and thermoelectric device application – Material computations

    Materials Science in Semiconductor Processing · 2023-02-17

    Shobana Priyanka D, Gopal Venkatesh, M. Srinivasan, Govindasamy Palanisamy, P. Ramasamy

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  12. First-principles calculations to investigate optical and electrical properties of the half-Heusler materials TiXSn (X = Ni, Pt)

    Molecular Simulation · 2023-03-28

    A. El Yousfi, H. Bouda, Abdel Ghafour El Hachimi, M. A. Arshad, Abdallah El Kenz, A. Benyoussef

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  13. Roadmap on thermoelectricity

    Nanotechnology · 2023-04-05

    Cristina Artini, Giovanni Pennelli, Patrizio Graziosi, Zhen Li, Neophytos Neophytou, Claudio Melis, Luciano Colombo, Eleonora Isotta, Ketan Lohani, Paolo Scardi, Alberto Castellero, Marcello Baricco, Mauro Palumbo, Silvia Casassa, Lorenzo Maschio, Marcella Pani, Giovanna Latronico, Paolo Mele, Francesca Di Benedetto, Gaetano Contento, Maria Federica De Riccardis, R. Fucci, Barbara Palazzo, A. Rizzo, Valeria Demontis, Domenic Prete, Muhammad Isram, Francesco Rossella, Alberto Ferrario, Alvise Miozzo, Stefano Boldrini, Elisabetta Dimaggio, Franzini M., Simone Galliano, Claudia Barolo, Saeed Mardi, Andrea Reale, Bruno Lorenzi, Dario Narducci, Vanira Trifiletti, Silvia Milita, A. Bellucci, Daniele Maria Trucchi

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  14. Experimental and computational study of the role of defects and secondary phases on the thermoelectric properties of TiNi 1+ x Sn (0 ≤ x ≤ 0.12) half Heusler compounds

    Nanotechnology · 2023-04-28

    Eleonora Ascrizzi, Silvia Casassa, Loredana Edith Daga, Atreyi Dasmahapatra, Lorenzo Maschio, Antti J. Karttunen, Stefano Boldrini, Alberto Ferrario, Carlo Fanciulli, Francesco Aversano, Marcello Baricco, Alberto Castellero

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  15. First principle investigation on electronic and thermoelectric properties of CoTiP half-Heusler with Co, Ti, and P vacancies

    Physica B Condensed Matter · 2023-11-30

    Abir Bouchrit, Hassan Ahmoum, Jamal EL. Khamkhami, Kamal Assiouan, Hanan Ziani, Achahbar Abdelfettah

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  16. Half-Heusler Tixsn (X = Pd, Pt and Ni): Electronic, Vibrational, and Defect Properties from First-Principles Calculations

    SSRN Electronic Journal · 2024-01-01

    Alex Antonelli, Mateus Corradini Lopes

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  17. First-principles study on the lattice dynamics, electronic, mechanical, and thermoelectric properties of half-heusler compounds TiXSn (X = Ni, Pd, Pt)

    Materials Today Communications · 2024-01-06

    Mingyao Xiong, Shumin Yang

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  18. Crucial Role of Ni Point Defects and Sb Doping for Tailoring the Thermoelectric Properties of ZrNiSn Half-Heusler Alloy: An Ab Initio Study

    Materials · 2024-02-25

    Eleonora Ascrizzi, Chiara Ribaldone, Silvia Casassa

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  19. Elastic anisotropy, mechanical, lattice dynamics, and electronic properties of MPdZ (M = Hf, Zr, Ti; Z = Sn, Ge, Si). DFT study

    Computational Condensed Matter · 2024-03-26

    Edward L. Tindibale, Winfred Mueni Mulwa, Bamidele Ibrahim Adetunji

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  20. Exploring structural, optoelectronic, and thermoelectric properties of SrCaGe and SrCaSn half Heusler compounds

    International Journal of Quantum Chemistry · 2024-04-27

    D. Bahara, Samah Al‐Qaisi, Boumaza Akila, Ashim Dutta, T. Mundad, Ayman S. Alofi, Youssef Bakkour

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  21. Computational analysis on novel half Heusler alloys XPdSi(X=Ti,Zr,Hf) for waste heat recycling process

    Materials Science in Semiconductor Processing · 2024-05-23

    Shobana Priyanka D, M. Srinivasan, Sudharsan Balasubramanian, Kozo Fujiwara

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  22. Unraveling the influence of defects and morphology on TiSe2 properties from a DFT approach

    Computational Materials Science · 2024-06-05

    Guilherme Bonifácio Rosa, Renan Augusto Pontes Ribeiro, Miguel A. San‐Miguel, Luís Henrique da Silveira Lacerda, Sérgio Ricardo de Lázaro

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  23. Decoding the photocatalytic and biocide properties of tetragonal and orthorhombic AgNbO3 surfaces

    Surfaces and Interfaces · 2025-02-01

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  24. First-principles calculations to investigate structural, mechanical, electronic, transport and thermoelectric properties of XTiPd(X=Si, Ge, Sn, Pb) Half Heusler alloys

    Journal of Physics and Chemistry of Solids · 2025-03-15

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  25. Ab Initio Investigation of the Stability, Electronic, Mechanical, and Transport Properties of New Double Half Heusler Alloys Ti2Pt2ZSb (Z = Al, Ga, In)

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    Nurgul S. Soltanbek, N. A. Merali, Nursultan E. Sagatov, Fatima U. Abuova, Edgars Elsts, Aisulu U. Abuova, Vladimir V. Khovaylo, Talgat M. Inerbaev, Marina Koņuhova, Anatoli I. Popov

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  26. Ca3SbN and Ca3BiN: two promising anti-perovskite thermoelectric materials

    Inorganic Chemistry Communications · 2025-05-22

    Mingyao Xiong, Zhihao Zhuo, Xue Yang, Changqing Lin, Dan Huang

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  27. Ab-initio technique to examine the mechanical, electronic, optical and thermal features of direct band-gap semiconductors APtSn (A = Ti, Zr, Hf, Th): an extended review

    Optical and Quantum Electronics · 2025-06-24

    Dayal Chandra Roy, Norah Algethami, Samiron Kumar Saha, Mst. Asma Khatun, Md. Zahid Hasan, Mufrat Montasir, Nazmul Islam Nahid, Md. Ferdous Rahman, Md. Atikur Rahman

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  28. Sr3SbN and Sr3BiN: two anti-perovskite thermoelectric materials with low lattice thermal conductivity

    Vacuum · 2025-07-15

    Mingyao Xiong, Zhihao Zhuo, Xue Yang, Changqing Lin, Dan Ding Huang

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  29. Tailoring the phase transitions in Mn doped SiTiPd half Heusler Alloy—A first principles insight

    Journal of Physics and Chemistry of Solids · 2025-08-05

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  30. Advanced properties of CoZrFeP Heusler compound: A spin-gapless semiconductor for thermoelectric and spintronic applications

    Modern Physics Letters B · 2026-01-21

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  31. First-principles calculations to investigate structural, electronic, mechanical, and optical properties of double half-Heusler alloys YNbPd2Sn2, and YNbPt2Sn2

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  32. Achieving Densification and High Thermoelectric Performance in TiNiSn-Based Alloys with a MoO3 Sintering Aid

    ACS Applied Materials & Interfaces · 2026-07-22

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