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RESEARCH PAPER · Physical Review Materials · 2018

FeTaSb and FeMnTiSb as promising thermoelectric materials: An ab initio approach

Mohd Zeeshan, Tashi Nautiyal, Jeroen van den Brink, Hem C. Kandpal

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FeTaSb and FeMnTiSb as promising thermoelectric materials: An ab initio approachOriginalHuge power factor in p-type half-Heusler alloys NbFeSb and TaFeSb64First-principles investigations of orthorhombic-cubic phase transition and its effect on thermoelectric properties in cobalt-based ternary alloys14Band Structure Modification and Mass Fluctuation Effects of Isoelectronic Germanium-Doping on Thermoelectric Properties of ZrNiSn44Electronic, magnetic, optical and thermoelectric properties of Ca 2 Cr 1−x Ni x OsO 6 double perovskites79Robust 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)143Electronic Structure and Thermoelectric Properties of Half-Heusler Alloys NiTZ60Exploring the electronic fitness function, effective mass, elastic and transport properties of RhTiP Half-Heusler alloy14Assessing the structural, electronic, elastic and thermoelectric properties of PtTiSn and PdLaBi transition metal alloys from the first-principles prospective13Rhodium-based half-Heusler alloys as thermoelectric materials10Thermoelectric Properties and High Degree of Plastic Deformation in Zrrhbi Heusler Alloys0Key properties of inorganic thermoelectric materials—tables (version 1)127Effect of Strain on the Electronic Structure and Phonon Stability of SrBaSn Half Heusler Alloy9First-principles calculations to investigate new ferromagnetic quaternary Heusler alloys FeZrTiZ(Z=Si, Sn, Pb): Compatible for spin polarized device and waste heat recovery applications18Low lattice thermal conductivity in Zintl phases Na2AuBi and Na2AuSb : An ab initio study8First-principles calculations to investigate structural, electronic, mechanical, optical, thermophysical and vibrational properties of TaFeSb3Electronic Structure-, Phonon Spectrum-, and Effective Mass- Related Thermoelectric Properties of PdXSn (X = Zr, Hf) Half Heuslers36First-principles investigation of the structural, mechanical, electronic and thermoelectric properties of ZnFeNbAl Heusler compound3Low lattice thermal conductivity in alkali metal based Heusler alloys15First-principles study on novel Fe-based quaternary Heusler alloys, with robust half-metallic, thermoelectric and optical properties44Predicting lattice thermal conductivity of semiconductors from atomic-information-enhanced CGCNN combined with transfer learning17Thermoelectric performance of PdTiSn half Heusler compound facilitated by structural and dynamical stability: A first principle study7Electronic structure, elastic and transport properties of new Palladium-based Half-Heusler materials for thermoelectric applications15Theoretical investigation of half-Heusler compound XYZ (X=Li, Na, K; Y=Ba; Z=B) for spintronic and thermoelectric applications0Study of the Lattice Thermal Conductivity of Janus In 2 Ge 2 S 6 and In 2 Ge 2 S 3 Se 3 Bilayers1Role of volume change on the physics of thermoelectric half-Heusler compounds9Bonding properties of Rubik's-cube-like Slater-Pauling Heusler semiconductors for thermoelectrics4Strain dependent electronic structure, phonon and thermoelectric properties of CuLiX (X=S,Te) half Heusler compounds12First-principles Study on the Lattice Thermal Conductivity of Janus In2Ge2Te6 Bilayer1Low Lattice Thermal Conductivity-Driven Promising Thermoelectric Figure of Merit in NaSrSb and NaBaSb Zintl Phases11Half-metallic and thermodynamic properties of Fe-based quaternary Heusler alloys: an ab initio study7Systematic study of structural, elastic, electronic, Magnetism and Half-metallic properties for the quaternary alloys: Heusler type VZrReZ (Z= Si, Ge and Sn)5First-principles study of electronic, magnetic, optical, elastic, and thermoelectric properties of quaternary heusler alloys Co2MnSixGe1-x under dilution effect4An Ab-Initio Study of LiTaRhX (X=Al,Ga) for high-temperature thermoelectric applications with enriched material properties1Ab initio study of MnScNbX (X = Al, Ga) quaternary Heusler alloys as promising thermoelectric materials2Promising High Temperature Thermoelectric Performance of Alkali Metal-Based Zintl Phases X 2 AgY (X = Na, K; Y = Sb, Bi): Insights From First-Principles Studies6Iron based efficient room temperature thermoelectric materials: a DFT study on FeXSn (X = Nb, Ta) half-Heusler alloys0A Density Functional Theory Evaluation for the Feasibility of the Li-Based Os-Family Quaternary Heusler Compounds LiNbOsX (X = Si, Ge, Sn) for Thermoelectric Devices1An Ab-Initio study of LiTaRhX (X = Al,Ga) for high-temperature thermoelectric applications with enriched material properties0

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  1. Huge power factor in p-type half-Heusler alloys NbFeSb and TaFeSb

    Journal of Physics Materials · 2019-04-08

    Genadi Naydenov, Philip J. Hasnip, Vlado K. Lazarov, Matt I. J. Probert

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  2. First-principles investigations of orthorhombic-cubic phase transition and its effect on thermoelectric properties in cobalt-based ternary alloys

    Journal of Physics Condensed Matter · 2019-10-16

    Sapna Singh, Mohd Zeeshan, Utkarsh Kumar Singh, Jeroen van den Brink, Hem C Kandpal

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  3. Band Structure Modification and Mass Fluctuation Effects of Isoelectronic Germanium-Doping on Thermoelectric Properties of ZrNiSn

    ACS Applied Energy Materials · 2019-12-19

    Kishor Kumar Johari, Ruchi Bhardwaj, Nagendra S. Chauhan, Bhasker Gahtori, Sivaiah Bathula, S. Auluck, Sanjay Rangnate Dhakate

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  4. Electronic, magnetic, optical and thermoelectric properties of Ca 2 Cr 1−x Ni x OsO 6 double perovskites

    RSC Advances · 2020-01-01

    Shalika R. Bhandari, D. K. Yadav, Bishnu Prasad Belbase, Mohd Zeeshan, Banasree Sadhukhan, P. Raics, Ram Kumar Thapa, Gopi Chandra Kaphle, Madhav Prasad Ghimire

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  5. 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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  6. 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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  7. Electronic Structure and Thermoelectric Properties of Half-Heusler Alloys NiTZ

    arXiv (Cornell University) · 2020-09-24

    Dhurba Raj Jaishi, Nileema Sharma, Bishnu Karki, Bishnu Prasad Belbase, Rajendra Prasad Adhikari, Madhav Prasad Ghimire

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  8. Exploring the electronic fitness function, effective mass, elastic and transport properties of RhTiP Half-Heusler alloy

    Materials Science and Engineering B · 2020-12-11

    Muyiwa Kehinde Bamgbose, Paul O. Adebambo, G.T. Solola, G.A. Adebayo

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  9. Assessing the structural, electronic, elastic and thermoelectric properties of PtTiSn and PdLaBi transition metal alloys from the first-principles prospective

    Materials Science in Semiconductor Processing · 2021-03-09

    Paul O. Adebambo, Ridwan O. Agbaoye, Muyiwa Kehinde Bamgbose, Funmilayo Ayedun, G.T. Solola, G.A. Adebayo

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  10. Rhodium-based half-Heusler alloys as thermoelectric materials

    Physical Chemistry Chemical Physics · 2022-01-01

    Dhurba Raj Jaishi, Sujit Bati, Nileema Sharma, Bishnu Karki, Bishnu Prasad Belbase, Madhav Prasad Ghimire

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  11. Thermoelectric Properties and High Degree of Plastic Deformation in Zrrhbi Heusler Alloys

    SSRN Electronic Journal · 2022-01-01

    Bamidele Ibrahim Adetunji, Paul O. Adebambo, Winfred Mueni Mulwa, Funmilayo Ayedun, G.A. Adebayo

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  12. Key properties of inorganic thermoelectric materials—tables (version 1)

    Journal of Physics Energy · 2022-01-10

    Robert Freer, Dursun Ekren, Tanmoy Ghosh, Kanishka Biswas, Pengfei Qiu, Shun Wan, Lidong Chen, Shen Han, Chenguang Fu, Tiejun Zhu, A. K. M. Ashiquzzaman Shawon, Alexandra Zevalkink, Kazuki Imasato, Gerald Jeffrey Snyder, Melis Özen, Kıvanç Sağlık, Umut Aydemir, Raúl Cardoso‐Gil, Eteri Svanidze, Ryoji Funahashi, Anthony V. Powell, Shriparna Mukherjee, Sahil Tippireddy, Paz Vaqueiro, Franck Gascoin, Theodora Kyratsi, Philipp Sauerschnig, Takao Mori

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  13. Effect of Strain on the Electronic Structure and Phonon Stability of SrBaSn Half Heusler Alloy

    Molecules · 2022-06-12

    Shakeel Ahmad Khandy, Ishtihadah Islam, Kulwinder Kaur, Atif Mossad Ali, Alaa Farag Abd El-Rehim

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  14. 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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  15. Low lattice thermal conductivity in Zintl phases Na2AuBi and Na2AuSb : An ab initio study

    Physical Review Materials · 2022-08-22

    Mohd Zeeshan, Chandan Kumar Vishwakarma, Brajesh Kumar Mani

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  16. First-principles calculations to investigate structural, electronic, mechanical, optical, thermophysical and vibrational properties of TaFeSb

    International Journal of Modern Physics B · 2022-09-22

    Atul Gour, Rahul Rathore, Sadhna Singh, B. S. Arya

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  17. Electronic Structure-, Phonon Spectrum-, and Effective Mass- Related Thermoelectric Properties of PdXSn (X = Zr, Hf) Half Heuslers

    Molecules · 2022-10-04

    Bindu Rani, Aadil Fayaz Wani, Utkirjon Sharopov, Lokanath Patra, Jaspal Singh, Atif Mossad Ali, Alaa Farag Abd El-Rehim, Shakeel Ahmad Khandy, Shobhna Dhiman, Kulwinder Kaur

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  18. First-principles investigation of the structural, mechanical, electronic and thermoelectric properties of ZnFeNbAl Heusler compound

    Materials Today Communications · 2022-11-26

    Tingting Lin, Qiang Gao, Guodong Liu

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  19. Low lattice thermal conductivity in alkali metal based Heusler alloys

    Physical Review Materials · 2022-12-12

    Utkarsh Kumar Singh, Sapna Singh, Mohd Zeeshan, Jeroen van den Brink, Hem C. Kandpal

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  20. 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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  21. Predicting lattice thermal conductivity of semiconductors from atomic-information-enhanced CGCNN combined with transfer learning

    Applied Physics Letters · 2023-04-10

    Zeyu Wang, Jinlong Ma, Run Hu, Xiaobing Luo

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  22. Thermoelectric performance of PdTiSn half Heusler compound facilitated by structural and dynamical stability: A first principle study

    Materials Today Proceedings · 2023-06-01

    Bindu Rani, Aadil Fayaz Wani, Kulwinder Kaur, Shobhna Dhiman

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  23. 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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  24. Theoretical investigation of half-Heusler compound XYZ (X=Li, Na, K; Y=Ba; Z=B) for spintronic and thermoelectric applications

    International Journal of Modern Physics B · 2023-09-07

    S. Monika, G. Suganya, G. Kalpana

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  25. Study of the Lattice Thermal Conductivity of Janus In 2 Ge 2 S 6 and In 2 Ge 2 S 3 Se 3 Bilayers

    Ferroelectrics Letters Section · 2023-10-05

    Wei Ding, Yuhang Wang, Yifeng Tao

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  26. Role of volume change on the physics of thermoelectric half-Heusler compounds

    Physical Review Materials · 2023-10-25

    M. Yazdani-Kachoei, Shaohan Li, Weiwei Sun, S. Mehdi Vaez Allaei, Igor Di Marco

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  27. Bonding properties of Rubik's-cube-like Slater-Pauling Heusler semiconductors for thermoelectrics

    Physical review. B./Physical review. B · 2023-11-15

    Zhuoyang Ti, Jianbo Zhu, Shuping Guo, Jingyu Li, Xiaobing Liu, Yongsheng Zhang

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  28. Strain dependent electronic structure, phonon and thermoelectric properties of CuLiX (X=S,Te) half Heusler compounds

    Physica B Condensed Matter · 2024-01-20

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  29. First-principles Study on the Lattice Thermal Conductivity of Janus In2Ge2Te6 Bilayer

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    Wei Ding, Songwen Tian, Yankun Shen, Shijie Yang, Jingze Wang, Ziyang Yuan, Zheng Zhai

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  30. Low Lattice Thermal Conductivity-Driven Promising Thermoelectric Figure of Merit in NaSrSb and NaBaSb Zintl Phases

    The Journal of Physical Chemistry C · 2024-02-07

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  31. Half-metallic and thermodynamic properties of Fe-based quaternary Heusler alloys: an ab initio study

    Indian Journal of Physics · 2024-05-11

    K. Thamanna Begum, J. B. Sudharsan, Shobana Priyanka D, M. Gopinath, A. Vignesh, M. Srinivasan

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  32. Systematic study of structural, elastic, electronic, Magnetism and Half-metallic properties for the quaternary alloys: Heusler type VZrReZ (Z= Si, Ge and Sn)

    Journal of Magnetism and Magnetic Materials · 2024-07-18

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  33. First-principles study of electronic, magnetic, optical, elastic, and thermoelectric properties of quaternary heusler alloys Co2MnSixGe1-x under dilution effect

    Chemical Physics · 2025-04-23

    Y. El Krimi, Rachid Masrour

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  34. An Ab-Initio Study of LiTaRhX (X=Al,Ga) for high-temperature thermoelectric applications with enriched material properties

    Research Square · 2025-05-14

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

    Journal of Applied Physics · 2025-08-22

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  36. Promising High Temperature Thermoelectric Performance of Alkali Metal-Based Zintl Phases X 2 AgY (X = Na, K; Y = Sb, Bi): Insights From First-Principles Studies

    ACS Applied Energy Materials · 2025-10-11

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  37. Iron based efficient room temperature thermoelectric materials: a DFT study on FeXSn (X = Nb, Ta) half-Heusler alloys

    Journal of Materials Chemistry C · 2026-01-01

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  38. A Density Functional Theory Evaluation for the Feasibility of the Li-Based Os-Family Quaternary Heusler Compounds LiNbOsX (X = Si, Ge, Sn) for Thermoelectric Devices

    Russian Journal of Physical Chemistry B · 2026-03-01

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  39. An Ab-Initio study of LiTaRhX (X = Al,Ga) for high-temperature thermoelectric applications with enriched material properties

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