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RESEARCH PAPER · Journal of Alloys and Compounds · 2016

Electronic structure and thermoelectric properties of Pb-based half-Heusler compounds: ABPb (A = Hf, Zr; B = Ni, Pd)

Guangtao Wang, Dongyang Wang

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Electronic structure and thermoelectric properties of Pb-based half-Heusler compounds: ABPb (A = Hf, Zr; B = Ni, Pd)OriginalNi 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)17Electronic structure, vibrational and thermoelectric properties of AgTaO3: A first-principles study11Thermoelectric properties of DO 3 V 3 Al using first principles calculations8Thermoelectric Properties of n-type ZrNiPb-Based Half-Heuslers86Properties of half-Heusler compounds TaIrGe by using first-principles calculations23On the possibility of thermoelectricity in half Heusler XRuSb (X = V, Nb, Ta) materials: A first principles prospective36Ab Initio Prediction of the Structural, Electronic, Elastic, and Thermoelectric Properties of Half-Heusler Ternary Compounds TiIrX (X = As and Sb)35A case study of Fe 2 TaZ (Z = Al, Ga, In) Heusler alloys: hunt for half-metallic behavior and thermoelectricity33Enhancement of thermoelectric properties of SrTiO3 by single doping at Sr and Ti site with Ho2Unravelling the magnetism, high spin polarization and thermoelectric efficiency of ZrFeSi half-Heusler21Thermoelectric and topological properties of half-Heusler compounds ZrIrX(As, Sb, Bi)29The structural, electronic, elastic, thermodynamic, magnetic, and optical properties of the yttrium-based full-Heusler alloys Y 2 CrZ (Z=Si, Ge, Sn)27Analysis of electronic, thermal, and thermoelectric properties of the half-Heusler CrTiSi material using density functional theory29Thermoelectric 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 investigation of structural, mechanical, electronic, and thermoelectric properties of Half-Heusler compounds RuVX (X=As, P, and Sb)55First-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 approach4Electronical and thermoelectric properties of half‐Heusler ZrNiPb under pressure in bulk and nanosheet structures for energy conversion26Structural, mechanical, electronic structure and thermoelectric properties of Dirac semimetallic SrIrO3 compound: A first-principles study7Effect 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) compound1Electronic, Elastic, Vibrational and Thermodynamic Properties of HfIrX (X = As, Sb and Bi) Compounds: Insights from DFT-Based Computer Simulation50Effect of Bi-substitution on Structural Stability and Improved Thermoelectric Performance of p-type Half-Heusler TaSbRu: A First-principles Study9First-principles prediction of structural stability and thermoelectric properties of SrGaSnH12Structural stability and thermoelectric properties of new discovered half-Heusler KLaX (X = C, Si, Ge, and Sn) compounds24High thermoelectric performance of half-Heusler Zr X Pb ( X = Ni, Pd, and Pt) compounds from first principle calculation20The effective mass, fitness function and enhanced thermoelectric properties in CuSbS2 for p-type thermoelectric material applications: Density functional theory approach9Structure optimization and electronic properties of full Heusler Fe2NbIn and half Heusler fenbin0Investigation of the Structural, Electronic, Elastic, Thermodynamic, and Thermoelectric Properties of HfXPb (X = Ni, Pd, Pt): First-Principles Study5First-Principles Investigation of Structural, Thermoelectric, and Optical Properties of Half-Heusler Compound ScRhTe under Varied Pressure6First-Principles Investigations of Thermoelectric Behavior of RuCrX (X = Si, Ge, Sn)17First-Principles Calculations of the Phonon, Mechanical and Thermoelectric Properties of Half-Heusler Alloy VIrSi Alloys14Electronic and phonon contributions to the Thermoelectric properties of newly discovered half-Heusler alloys XHfPb (X= Ni, Pd, and Pt)10Pressure-dependent physical properties of cesium–niobium oxide: a comprehensive study13Search for semiconducting materials among 18-electron half-Heusler alloys17High-Throughput Exploration of Half-Heusler Phases for Thermoelectric Applications6Comprehensive study of Cesium-Tantalum Oxide for electronic, optical and thermoelectric properties under the effect of pressure for energy applications13Computational analysis on novel half Heusler alloys XPdSi(X=Ti,Zr,Hf) for waste heat recycling process5Thermoelectric properties of low thermal conductivity half Heuslers TiXPb (X = Ni, Pd, Pt): A first principles investigation10Theoretical study of structural, electronic, optical, thermoelectric and photovoltaic properties of chalcopyrite semiconductors AgGaTe2 and AgGaSe2 compounds for photocatalytic CO2 reduction9Theoretical Investigation of Elastic, Electronic, and Thermodynamic Properties of Half-Heusler Semiconductors ZrNiPb and ZrPdPb Under Pressure2Electronic structure, magnetic, optical and thermoelectric properties of half Heusler alloys ZrFeZ (Z = Si, Ge, As, Sb, Bi)1Impact of spin–orbit coupling on structural, mechanical, electronic, thermoelectric and thermodynamic properties of VIr-based half-Heusler compounds: Ab initio study4Electronic, mechanical, dynamical, thermodynamic and thermoelectric study of ScNiSb Heusler-like alloy: planewave density functional theory approach0Structural, Electronic, and Thermoelectric of Half-Heusler Alloys XHfSb (X = Co and Rh) Using First Principles Calculations0First-principles study of mechanical, half-metallicity, magnetic and optical properties of MCrPb (M = Hf, Zr) half-Heusler compounds3First principles exploration of $\textrm{Co}_{2}$ VPb for sustainable energy applications0

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  1. 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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  2. 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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  3. Electronic structure, vibrational and thermoelectric properties of AgTaO3: A first-principles study

    Journal of Alloys and Compounds · 2016-12-08

    K. Ganga Prasad, Manish K. Niranjan, Saket Asthana

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  4. 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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  5. 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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  6. Properties of half-Heusler compounds TaIrGe by using first-principles calculations

    Applied Physics A · 2017-04-26

    Junhong Wei, Guangtao Wang

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  7. On the possibility of thermoelectricity in half Heusler XRuSb (X = V, Nb, Ta) materials: A first principles prospective

    Journal of Physics and Chemistry of Solids · 2017-06-02

    Kulwinder Kaur, Ranjan Kumar

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  8. Ab Initio Prediction of the Structural, Electronic, Elastic, and Thermoelectric Properties of Half-Heusler Ternary Compounds TiIrX (X = As and Sb)

    Journal of Electronic Materials · 2017-08-31

    S. Chibani, Omar Arbouche, Mostefa Zemouli, Kadda Amara, Yassine Benallou, Yahia Azzaz, B. Belgoumène, A. Bentayeb, M. Ameri

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

    RSC Advances · 2018-01-01

    Shakeel Ahmad Khandy, Ishtihadah Islam, Dinesh C. Gupta, Muzzammil Ahmad Bhat, Shabir Ahmad, Tanveer Ahmad Dar, Seemin Rubab, Shobhna Dhiman, A. Laref

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  10. Enhancement of thermoelectric properties of SrTiO3 by single doping at Sr and Ti site with Ho

    AIP conference proceedings · 2018-01-01

    Akeem Adekunle Adewale, Abdullah Chik, Ruhiyuddin Mohd Zaki, Faizul Che Pa, Cheow Keat Yeoh, Noorina Hidayu Jamil

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  11. Unravelling the magnetism, high spin polarization and thermoelectric efficiency of ZrFeSi half-Heusler

    Physica B Condensed Matter · 2018-01-08

    Saleem Yousuf, Dinesh C. Gupta

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  12. Thermoelectric and topological properties of half-Heusler compounds ZrIrX(As, Sb, Bi)

    Physics Letters A · 2018-01-11

    Minping Zhang, Junhong Wei, Guangtao Wang

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  13. The structural, electronic, elastic, thermodynamic, magnetic, and optical properties of the yttrium-based full-Heusler alloys Y 2 CrZ (Z=Si, Ge, Sn)

    Journal of Physics and Chemistry of Solids · 2018-03-21

    Xu-Hui Kang, Jian‐Min Zhang

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  14. Analysis of electronic, thermal, and thermoelectric properties of the half-Heusler CrTiSi material using density functional theory

    Journal of Physics and Chemistry of Solids · 2018-04-13

    Tahir Mohiuddin Bhat, Dinesh C. Gupta

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  15. 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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  16. 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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  17. First-principles investigation of structural, mechanical, electronic, and thermoelectric properties of Half-Heusler compounds RuVX (X=As, P, and Sb)

    Computational Condensed Matter · 2018-06-06

    S. Chibani, Omar Arbouche, Mostefa Zemouli, Yassine Benallou, Kadda Amara, Nadir Chami, M. Ameri, Mohammed Elkeurti

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  18. 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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  19. 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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  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. Structural, mechanical, electronic structure and thermoelectric properties of Dirac semimetallic SrIrO3 compound: A first-principles study

    Computational Condensed Matter · 2019-07-04

    Norredine Marbouh, M. Driss Khodja, Abdelkader Boudali, S. Chibani, A. Bentayeb

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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. Electronic, Elastic, Vibrational and Thermodynamic Properties of HfIrX (X = As, Sb and Bi) Compounds: Insights from DFT-Based Computer Simulation

    Journal of Electronic Materials · 2020-02-27

    Nihat Arıkan, Gökçen Dikici Yıldız, Yasin Göktürk Yıldız, A. İyigör

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  25. Effect of Bi-substitution on Structural Stability and Improved Thermoelectric Performance of p-type Half-Heusler TaSbRu: A First-principles Study

    arXiv (Cornell University) · 2020-08-28

    Enamul Haque, Mostafizur Rahman, Sultana, Parvin

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  26. First-principles prediction of structural stability and thermoelectric properties of SrGaSnH

    RSC Advances · 2021-01-01

    Enamul Haque, Mizanur Rahaman

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  27. Structural stability and thermoelectric properties of new discovered half-Heusler KLaX (X = C, Si, Ge, and Sn) compounds

    Computational and Theoretical Chemistry · 2021-03-23

    Youcef Cherchab, Rafael González‐Hernández

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  28. High thermoelectric performance of half-Heusler Zr X Pb ( X = Ni, Pd, and Pt) compounds from first principle calculation

    Journal of Physics Condensed Matter · 2021-08-17

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

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  29. The effective mass, fitness function and enhanced thermoelectric properties in CuSbS2 for p-type thermoelectric material applications: Density functional theory approach

    Materials Science and Engineering B · 2021-09-08

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  30. Structure optimization and electronic properties of full Heusler Fe2NbIn and half Heusler fenbin

    AIP conference proceedings · 2022-01-01

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  31. Investigation of the Structural, Electronic, Elastic, Thermodynamic, and Thermoelectric Properties of HfXPb (X = Ni, Pd, Pt): First-Principles Study

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    Azziz Zenati, Omar Arbouche, Fouzia Boukabrine, Hanifi Mebarki, Yahia Azzaz, Noureddine Moulay, M. Rabah

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  32. First-Principles Investigation of Structural, Thermoelectric, and Optical Properties of Half-Heusler Compound ScRhTe under Varied Pressure

    Crystals · 2022-10-17

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  33. 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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  34. First-Principles Calculations of the Phonon, Mechanical and Thermoelectric Properties of Half-Heusler Alloy VIrSi Alloys

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  35. Electronic and phonon contributions to the Thermoelectric properties of newly discovered half-Heusler alloys XHfPb (X= Ni, Pd, and Pt)

    Journal of Physics and Chemistry of Solids · 2022-12-22

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

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  37. Search for semiconducting materials among 18-electron half-Heusler alloys

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

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

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

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  41. Thermoelectric properties of low thermal conductivity half Heuslers TiXPb (X = Ni, Pd, Pt): A first principles investigation

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

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  44. Electronic structure, magnetic, optical and thermoelectric properties of half Heusler alloys ZrFeZ (Z = Si, Ge, As, Sb, Bi)

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  45. Impact of spin–orbit coupling on structural, mechanical, electronic, thermoelectric and thermodynamic properties of VIr-based half-Heusler compounds: Ab initio study

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  46. Electronic, mechanical, dynamical, thermodynamic and thermoelectric study of ScNiSb Heusler-like alloy: planewave density functional theory approach

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  47. Structural, Electronic, and Thermoelectric of Half-Heusler Alloys XHfSb (X = Co and Rh) Using First Principles Calculations

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  48. First-principles study of mechanical, half-metallicity, magnetic and optical properties of MCrPb (M = Hf, Zr) half-Heusler compounds

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  49. First principles exploration of $$\textrm{Co}_{2}$$ VPb for sustainable energy applications

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