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RESEARCH PAPER · RSC Advances · 2016

Thermoelectric properties of half-Heusler ZrNiPb by using first principles calculations

San‐Dong Guo

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Thermoelectric properties of half-Heusler ZrNiPb by using first principles calculationsOriginalPotential thermoelectric materials CsMI 3 (M = Sn and Pb) in perovskite structures from first-principles calculations57Potential thermoelectric material ${\mathrm{Cs}}_{2}[{\mathrm{PdCl}}_{4}]{{\rm{I}}}_{2}$: a first-principles study3Ni substitution enhanced thermoelectric properties of ZrPd1−Ni Pb (x = 0,0.25,0.5,0.75,1)19First-principles study the elastic constant, electronic structure and thermoelectric properties of Zr1−xHfxNiPb (x = 0, 0.25, 0.5, 0.75, 1)17Thermoelectric and piezoelectric properties of the predicted Al x In 1−x N composites based on ab initio calculations7Thermoelectric properties of DO 3 V 3 Al using first principles calculations8Thermoelectric Properties of n-type ZrNiPb-Based Half-Heuslers86TiPdSn: A half Heusler compound with high thermoelectric performance72Exploration of thermoelectricity in ScRhTe and ZrPtPb Half Heusler compounds: A first principle study24Structural, electronic, mechanical, and thermoelectric properties of a novel half Heusler compound HfPtPb53Thermoelectric and optical properties of half-Heusler compound TaCoSn: A first-principle study34A promising thermoelectric response of HfRhSb half Heusler compound at high temperature: A first principle study64First-principles study of elastic, electronic, thermodynamic, and thermoelectric transport properties of TaCoSn102Exploring the impact of hydrostatic pressure on the structural, electronic and mechanical properties of ZrNiPb half-Heusler alloy: A DFT approach4Theoretical investigation on thermoelectric properties of spin gapless semiconductor $\hbox {Cr}_{2}\hbox {ZnSi}$ Cr 2 ZnSi9Electronic structure and thermoelectric properties of Ta-based half-Heusler compounds with 18 valence electrons75First-principles study of the layered thermoelectric material TiNBr22Theoretical 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 count71Thermoelectric response of ZrNiSn and ZrNiPb Half-Heuslers: Applicability of semi-classical Boltzmann transport theory42Electronical and thermoelectric properties of half‐Heusler ZrNiPb under pressure in bulk and nanosheet structures for energy conversion26Transport and topological properties of ThOCh(Ch: S, Se and Te) in bulk and monolayer: a first principles study4Effect of temperature dependent relaxation time of charge carriers on the thermoelectric properties of LiScX (X=C, Si, Ge) half-Heusler alloys46First-principles study of electronic and thermoelectric properties of Zr1-xHfxNiPb (x=0.12) compound1Two-dimensional boron monochalcogenide monolayer for thermoelectric material94Promising room temperature thermoelectric conversion efficiency of zinc-blende AgI from first principles5Theoretical study of thermo-dynamical and thermoelectric properties of novel half-Heusler alloys AlNiAs and AlNiSb21Effect of spin-orbital coupling on the electronic, mechanical, thermoelectric, and vibrational properties of XPtBi (X = Sc and Y): A first-principles study32First-principles study of electronic structure and thermoelectric properties of p-type XIrSb(X = Ti, Zr and Hf) half-Heusler compounds25First-principles calculations to investigate Zr substitution enhanced thermoelectric performance of p-type ZrxHf1−xCoBi (x = 0,0.25,0.5,0.75,1) compounds17First-principles investigations of the electronic, magnetic and thermoelectric properties of VTiRhZ (Z= Al, Ga, In) Quaternary Heusler alloys31Ab-initio study of mechanical and thermoelectric properties of topological semimetal: LaAuPb10First-principles calculations to investigate structural, electronic, thermoelectric, and optical properties of heavy thallium perovskite TlPbX3 (X = Cl, Br, I)29Thermoelectric Performance of XXYIn (X = Fe, Ru; Y = Nb, V) Heusler Alloys: A DFT Study3First-Principles Investigations of Thermoelectric Behavior of RuCrX (X = Si, Ge, Sn)17Pressure-dependent physical properties of cesium–niobium oxide: a comprehensive study13Theoretical investigation of half-Heusler compound XYZ (X=Li, Na, K; Y=Ba; Z=B) for spintronic and thermoelectric applications0Comprehensive study of Cesium-Tantalum Oxide for electronic, optical and thermoelectric properties under the effect of pressure for energy applications13First-principles investigations for electronic and thermoelectric properties of XGeF 3 (X = K, Rb): Nonlocal corrections and SCAN insights20Thermoelectric Properties of Line‐Node Dirac Semimetal and Topological Insulating Phase in Hexagonal Pnictide CaAgAs1Computational advances for energy conversion: Unleashing the potential of thermoelectric materials4Strain trailing band engineering and phonon transport of high ZT ZrCoBi half-Heusler alloy: a mechanistic understanding from first principles5Theoretical Investigation of Elastic, Electronic, and Thermodynamic Properties of Half-Heusler Semiconductors ZrNiPb and ZrPdPb Under Pressure2Band gap engineering and physical properties of half heusler alloy ScNiSb: A DFT insights1Interplay of Spin–Orbit Coupling and Anharmonicity in Governing High-Temperature Thermoelectric Performance of A 3 Sn (A = Pt, Pd) Intermetallics1Magneto-electronic, structural, mechanical, transport and optical attributes of Vanadium-based half Heusler alloy for spintronics, optoelectronic and thermoelectric applications0

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  1. Potential thermoelectric materials CsMI 3 (M = Sn and Pb) in perovskite structures from first-principles calculations

    RSC Advances · 2016-01-01

    San‐Dong Guo, Jianli Wang

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  2. Potential thermoelectric material ${\mathrm{Cs}}_{2}[{\mathrm{PdCl}}_{4}]{{\rm{I}}}_{2}$: a first-principles study

    Materials Research Express · 2016-08-19

    San‐Dong Guo

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  3. Ni substitution enhanced thermoelectric properties of ZrPd1−Ni Pb (x = 0,0.25,0.5,0.75,1)

    Journal of Alloys and Compounds · 2016-09-14

    Dongyang Wang, Guangtao Wang, Wenfeng Li

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  4. First-principles study the elastic constant, electronic structure and thermoelectric properties of Zr1−xHfxNiPb (x = 0, 0.25, 0.5, 0.75, 1)

    Physics Letters A · 2016-10-27

    Dongyang Wang, Guangtao Wang

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  5. Thermoelectric and piezoelectric properties of the predicted Al x In 1−x N composites based on ab initio calculations

    Physical Chemistry Chemical Physics · 2017-01-01

    Yee Hui Robin Chang, Tiem Leong Yoon, Thong Leng Lim, Moi Hua Tuh, Eong Sheng Goh

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  6. Thermoelectric properties of DO 3 V 3 Al using first principles calculations

    RSC Advances · 2017-01-01

    Xiaorui Chen, Yuhong Huang, Hong Chen

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  7. Thermoelectric Properties of n-type ZrNiPb-Based Half-Heuslers

    Chemistry of Materials · 2017-01-02

    Jun Mao, Jiawei Zhou, Hangtian Zhu, Zihang Liu, Hao Zhang, Ran He, Gang Chen, Zhifeng Ren

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  8. TiPdSn: A half Heusler compound with high thermoelectric performance

    Europhysics Letters (EPL) · 2017-02-01

    Kulwinder Kaur

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  9. Exploration of thermoelectricity in ScRhTe and ZrPtPb Half Heusler compounds: A first principle study

    Journal of Alloys and Compounds · 2017-05-03

    Kulwinder Kaur, Jaswinder Kaur

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  10. Structural, electronic, mechanical, and thermoelectric properties of a novel half Heusler compound HfPtPb

    Journal of Applied Physics · 2017-07-28

    Kulwinder Kaur, P. Raics, Ram Kumar Thapa, Sunita Srivastava

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  11. Thermoelectric and optical properties of half-Heusler compound TaCoSn: A first-principle study

    Journal of Alloys and Compounds · 2018-05-07

    Junhong Wei, Guangtao Wang

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  12. A promising thermoelectric response of HfRhSb half Heusler compound at high temperature: A first principle study

    Journal of Alloys and Compounds · 2018-06-05

    Kulwinder Kaur, Ranjan Kumar, P. Raics

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  13. First-principles study of elastic, electronic, thermodynamic, and thermoelectric transport properties of TaCoSn

    Results in Physics · 2018-06-28

    Enamul Haque, Md.A. Hossain

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  14. Exploring the impact of hydrostatic pressure on the structural, electronic and mechanical properties of ZrNiPb half-Heusler alloy: A DFT approach

    International Journal of Modern Physics B · 2018-07-27

    M. I. Babalola, Bamidele Ibrahim Adetunji, B. E. Iyorzor, Abu Yaya

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  15. Theoretical investigation on thermoelectric properties of spin gapless semiconductor $$\hbox {Cr}_{2}\hbox {ZnSi}$$ Cr 2 ZnSi

    Applied Physics A · 2018-11-24

    Xiaorui Chen, Yuhong Huang, Hongkuan Yuan, Jing Liu, Hong Chen

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  16. Electronic structure and thermoelectric properties of Ta-based half-Heusler compounds with 18 valence electrons

    Computational Materials Science · 2018-12-31

    D.M. Hoat

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  17. First-principles study of the layered thermoelectric material TiNBr

    RSC Advances · 2019-01-01

    Shuofeng Zhang, Ben Xu, Yuan‐Hua Lin, Ce‐Wen Nan, Wei Liu

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  18. 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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  19. Thermoelectric response of ZrNiSn and ZrNiPb Half-Heuslers: Applicability of semi-classical Boltzmann transport theory

    Results in Physics · 2019-01-18

    Saleem Yousuf, Dinesh C. Gupta

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  20. Electronical and thermoelectric properties of half‐Heusler ZrNiPb under pressure in bulk and nanosheet structures for energy conversion

    Rare Metals · 2019-04-16

    H. A. Rahnamaye Aliabad, Zahra Nodehi, Behrooz Maleki, Azam Abareshi

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  21. Transport and topological properties of ThOCh(Ch: S, Se and Te) in bulk and monolayer: a first principles study

    Journal of Physics Condensed Matter · 2019-06-28

    Vineet Kumar Sharma, P. C. Sreeparvathy, P. Anees, V. Kanchana

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  22. Effect of temperature dependent relaxation time of charge carriers on the thermoelectric properties of LiScX (X=C, Si, Ge) half-Heusler alloys

    Journal of Alloys and Compounds · 2019-07-31

    Anuradha Saini, Ranber Singh, Abdullah A. AlShaikhi, Ranjan Kumar

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  23. First-principles study of electronic and thermoelectric properties of Zr1-xHfxNiPb (x=0.12) compound

    AIP conference proceedings · 2020-01-01

    Nisha, Hardev S. Saini, Narender Kumar, Manish K. Kashyap

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  24. Two-dimensional boron monochalcogenide monolayer for thermoelectric material

    Sustainable Energy & Fuels · 2020-01-01

    Pushkar Mishra, Deobrat Singh, Yogesh Sonvane, Rajeev Ahuja

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  25. Promising room temperature thermoelectric conversion efficiency of zinc-blende AgI from first principles

    Journal of Physics Condensed Matter · 2020-09-14

    Pınar Bulut, Berna Beceren, Serbülent Yıldırım, Cem Sevik, Tanju Gürel

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  26. Theoretical study of thermo-dynamical and thermoelectric properties of novel half-Heusler alloys AlNiAs and AlNiSb

    Materials Today Communications · 2021-02-25

    Yuhit Gupta, Murari Mohan Sinha, Suram Singh Verma

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  27. Effect of spin-orbital coupling on the electronic, mechanical, thermoelectric, and vibrational properties of XPtBi (X = Sc and Y): A first-principles study

    Journal of Physics and Chemistry of Solids · 2021-02-27

    Megha Goyal, Murari Mohan Sinha

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  28. 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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  29. First-principles calculations to investigate Zr substitution enhanced thermoelectric performance of p-type ZrxHf1−xCoBi (x = 0,0.25,0.5,0.75,1) compounds

    Physics Letters A · 2021-11-17

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

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  30. First-principles investigations of the electronic, magnetic and thermoelectric properties of VTiRhZ (Z= Al, Ga, In) Quaternary Heusler alloys

    Materials Chemistry and Physics · 2021-12-28

    Hind Alqurashi, Raad Edaan Haleoot, Bothina A. Hamad

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  31. Ab-initio study of mechanical and thermoelectric properties of topological semimetal: LaAuPb

    Physica Scripta · 2021-12-29

    Megha Goyal, Murari Mohan Sinha

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  32. First-principles calculations to investigate structural, electronic, thermoelectric, and optical properties of heavy thallium perovskite TlPbX3 (X = Cl, Br, I)

    Materials Science and Engineering B · 2022-06-06

    Rahul Yadav, Anshuman Srivastava, Jisha Annie Abraham, Ramesh Sharma, Sajad Ahmad Dar

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  33. 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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  34. First-Principles Investigations of Thermoelectric Behavior of RuCrX (X = Si, Ge, Sn)

    ACS Omega · 2022-12-02

    Muhammad Asif, Ayash O. Alrashdi, Mohammed M. Fadhali, Ahmad Afaq, Abu Bakar

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  35. Pressure-dependent physical properties of cesium–niobium oxide: a comprehensive study

    RSC Advances · 2023-01-01

    Abu Bakar, Muhammad Salman Kiani, Rab Nawaz, Abdul Wahab

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  36. 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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  37. Comprehensive study of Cesium-Tantalum Oxide for electronic, optical and thermoelectric properties under the effect of pressure for energy applications

    Optik · 2023-09-25

    Abu Bakar, Muhammad Salman Kiani, Inaam Rasool, Abdul Quader, M. Wali Ullah, Hussain J. Alathlawi, Halemah Ibrahim Elsaeedy, Muhammad Afzal

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  38. First-principles investigations for electronic and thermoelectric properties of XGeF 3 (X = K, Rb): Nonlocal corrections and SCAN insights

    Physica B Condensed Matter · 2024-05-18

    Muhammad Ibrar Ahmed, Abu Bakar, Rana Ali Ahmad, Shahid Mahmood Ramay

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  39. Thermoelectric Properties of Line‐Node Dirac Semimetal and Topological Insulating Phase in Hexagonal Pnictide CaAgAs

    physica status solidi (b) · 2024-06-25

    Narender Kumar, Nisha Sheoran, Hardev S. Saini

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  40. Computational advances for energy conversion: Unleashing the potential of thermoelectric materials

    Solid State Sciences · 2024-09-25

    Venkatakrishnan Kanchana, Vineet Kumar Sharma, Sushree Sarita Sahoo

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  41. Strain trailing band engineering and phonon transport of high ZT ZrCoBi half-Heusler alloy: a mechanistic understanding from first principles

    Physical Chemistry Chemical Physics · 2025-01-01

    Suman Mahakal, Avijit Jana, Subrata Jana, Prasanjit Samal

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  42. Theoretical Investigation of Elastic, Electronic, and Thermodynamic Properties of Half-Heusler Semiconductors ZrNiPb and ZrPdPb Under Pressure

    Nanomaterials · 2025-02-05

    Xiaorui Chen, Xin Zhang, Zhibin Shao, Jianzhi Gao, Minghu Pan

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  43. Band gap engineering and physical properties of half heusler alloy ScNiSb: A DFT insights

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    Muhammad Ashraf, Ahmad Afaq, Abu Bakar

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  44. Interplay of Spin–Orbit Coupling and Anharmonicity in Governing High-Temperature Thermoelectric Performance of A 3 Sn (A = Pt, Pd) Intermetallics

    ACS Applied Energy Materials · 2026-04-07

    Krupa C. Rajai, Nisarg K. Bhatt

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  45. Magneto-electronic, structural, mechanical, transport and optical attributes of Vanadium-based half Heusler alloy for spintronics, optoelectronic and thermoelectric applications

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