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RESEARCH PAPER · The Journal of Physical Chemistry C · 2019

Accelerated Discovery of New 8-Electron Half-Heusler Compounds as Promising Energy and Topological Quantum Materials

Vikram Vikram, Bhawna Sahni, Chanchal K. Barman, Aftab Alam

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Accelerated Discovery of New 8-Electron Half-Heusler Compounds as Promising Energy and Topological Quantum MaterialsOriginalElectronic and thermoelectric properties of RbYSn half-Heusler compound with 8 valence electrons: Spin-orbit coupling effect34Electronic structure of the PrNiBi half-Heusler system based on the σGGA + U method19Comment on “Accelerated Discovery of New 8-Electron Half-Heusler Compounds as Promising Energy and Topological Quantum Materials”28Reply to “Comment on ‘Accelerated Discovery of New 8-Electron Half-Heusler Compounds as Promising Energy and Topological Quantum Materials’”7Electronic structure and thermoelectric properties of HfRhZ(Z = As, Sb and Bi) half-Heusler compounds16Effect of hybrid density functionals on half–Heusler LiZnX (X = N, P and As) semiconductors: potential materials for photovoltaic and thermoelectric applications46Ultra-High Thermoelectric Power Factors in Narrow Gap Materials with Asymmetric Bands31Searching for New Ferroelectric Materials Using High-Throughput Databases: An Experimental Perspective on BiAlO 3 and BiInO 327Investigation of inherent properties of XScZ (X = Li, Na, K; Z = C, Si, Ge) half-Heusler compounds: Appropriate for photovoltaic and thermoelectric applications101Review of high-throughput computational design of Heusler alloys84Structural stability and thermoelectric properties of new discovered half-Heusler KLaX (X = C, Si, Ge, and Sn) compounds24A Theoretical Study on the Thermal Conductivity and Thermoelectric Properties of CoNbSi and CoNbSn8Stability of X-IV-IV half Heusler semiconductor alloys: a DFT study12First-principles calculations of inherent properties of Rb based state-of-the-art half-Heusler compounds: promising materials for renewable energy applications43Comprehensive ab-initio calculations of AlNiX (X = P, As and Sb) half-Heusler compounds: Stabilities and applications as green energy resources56Prediction of NbXGe (X = Rh, Ir) half-Heusler semiconducting compounds with promising thermoelectric property using 18-electron rule3Effect of (Na, Si, Al, K or Ca) doping on the electronic structure and optoelectronic properties of half-Heusler LiMgN alloy: Ab initio framework27Bipolar conduction asymmetries lead to ultra-high thermoelectric power factor27LiAlTt (Tt = Si, Ge): Experimental and Theoretical Reinvestigation on the Thermoelectric Properties of 8-Valence-Electron Half-Heusler Compounds13Investigation of mechanical, lattice dynamical, electronic and thermoelectric properties of half Heusler chalcogenides: A DFT study8Theoretical investigation of structural, topological, mechanical and thermal behavior of SrPtS and BaPtS Heusler alloys2First-principles insights into thermoelectric properties of topological nontrivial semimetal LiAuTe material4First-principles study of optoelectronic and thermoelectronic properties of the ScAgC half-Heusler compound14Heusler alloys: Past, properties, new alloys, and prospects267Computational study of structural, electronic, elastic and vibrational properties of LiAlSi, NaAlSi, and KAlSi Half-Heusler alloys9Machine learned synthesizability predictions aided by density functional theory30Augmented thermoelectric performance of LiCaX (X = As, Sb) Half Heusler compounds via carrier concentration optimization21Electronic, Elastic, and Thermoelectric Properties of Half-Heusler Topological Semi-Metal HfIrAs from First-Principles Calculations17First Principle Investigation of the Structural, Electronic and the Optical Properties of 8-Electron Half Heusler Alloys Naalz (Z=Sn, Ge)1Enhanced optical and thermoelectric properties of Ti doped half - Heusler alloy NbRuP: A first principles study11First-principles investigations of structural, electronic, vibrational, and thermoelectric properties of half-Heusler VYGe(Y=Rh, Co, Ir)compounds12Development of Thermoelectric Half-Heusler Alloys over the Past 25 Years84Crystal field, electronegativity and magnetic behavior of Mn-, Fe-, Co- and Ni-doped LiMgN half-Heusler: KKR-CPA approximation7Effect of spin-orbit coupling in noncentrosymmetric half-Heusler alloys13Acoustic phonon softening enhances phonon scattering in Zintl-phase II-I-V compounds15A holistic approach to understanding structural, magneto-electronic, thermoelectric, and thermodynamic properties of RhMnZ (Z = Si, Ge) half Heusler alloys12Influence of Strain on Thermoelectric Properties of NaYX (X=C,Ge) Half-Heusler Compounds5Correlation between electronic polarization and shift current in cubic and hexagonal semiconductors LiZnX (X=P,As,Sb)8First principle study of structural, electronic, optical, and thermoelectric properties of Zr1-x MxNiSn (M = Ta, Nb and x = 0.25, 0.5, 0.75) half Heusler compounds: Green energy applications10An Ab-initio Investigation of LiBeX (X = Sb, Bi) Semiconductors For Opto-electronic Applications1Unravelling the structural, electronic, mechanical and thermoelectric properties of half-Heusler alloys NaYX (X = C, Si, Ge, Sn)5Double half-Heusler alloys X 2 Ni 2 InSb ( X = Zr , Hf ) with promising thermoelectric performance: The role of varying structural phases14Understanding the pressure effect on the physical properties of half-Heusler semiconductor LiCaX (X = As, Sb, N) compounds from Ab-initio calculations6Exploring the Physical Properties of LiBeX (X = Sb, Bi) Compounds via Ab Initio Approach2First-principles investigation of LiSnAl and LiSiIn half-Heusler compounds for optoelectronic applications7First Principles Studies on Structural, Elastic, Electronic, Optical Properties of MgSrPb and MgSrSi Half Heusler Alloys7A DFT Insight on the physical, optoelectronic and thermoelectric characteristics of half-Heusler NaZn(N/P) compounds for power generation applications14First-principle investigation of optoelectronic and thermoelectric properties in XYGe (X = Li, K) half-Heusler compounds at different exchange correlation functional1Computational investigation of CaZnGe and CaZnSn half-heusler compounds: Potential candidates for thermoelectric devices28Computational Investigation of structural, mechanical, electronic, thermodynamic, and lattice dynamical properties of α-phase LiGaSi1−xCx alloys for advanced energy applications0High-Throughput Calculations and Machine Learning for Discovering Halide-Type Solid-State Electrolyte Materials12Elucidation of electronic structure and thermoelectric properties of I–III–IV class half Heusler compounds with eight valence electron count1First-principles studies on structural, elastic, electronic, optical, thermodynamic and thermoelectric properties of RbScC and CsScC half-Heusler alloys11First-principles study of metallic full-heusler compound Ac2MgGa as a promising contact electrode for thermoelectric devices and energy applications2First-principles prediction of semiconducting half-Heusler KXP compounds (X: Ca, Sr, Ba) for optoelectronic and photocatalytic applications3Prediction of high-temperature superconductivity in lithium-doped thorium superhydrides under high pressures0Pressure-Induced Evolution of the Structural, Elastic, Electronic, Optical, and Vibrational Properties of LiScC: A First-Principles Study0Strain-Induced Effect on Optoelectronics Properties of the Half-Heusler Alloy LiGaSi—A DFT Study0Significant first-principles electron-phonon coupling effects in the LiZnAs and ScAgC half-Heusler thermoelectrics0First-principles study of structural, elastic, electronic and thermoelectric properties of NbRuX (X = P, As, Sb, Bi) half-heusler alloys1Structural, dynamical, and thermoelectric properties of the novel half-Heusler compound MgYGa from first-principles calculations0

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  1. Electronic and thermoelectric properties of RbYSn half-Heusler compound with 8 valence electrons: Spin-orbit coupling effect

    Chemical Physics · 2019-08-26

    D.M. Hoat, Mosayeb Naseri

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  2. Electronic structure of the PrNiBi half-Heusler system based on the σGGA + U method

    Scientific Reports · 2019-12-27

    Leila Mikaeilzadeh, Ali Tavana, Farhad Khoeini

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  3. Comment on “Accelerated Discovery of New 8-Electron Half-Heusler Compounds as Promising Energy and Topological Quantum Materials”

    The Journal of Physical Chemistry C · 2020-01-04

    Hang Xiao, Yong Dan, Bingbing Suo, Xi Chen

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  4. Reply to “Comment on ‘Accelerated Discovery of New 8-Electron Half-Heusler Compounds as Promising Energy and Topological Quantum Materials’”

    The Journal of Physical Chemistry C · 2020-01-04

    Vikram Vikram, Bhawna Sahni, Chanchal K. Barman, Aftab Alam

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  5. Electronic structure and thermoelectric properties of HfRhZ(Z = As, Sb and Bi) half-Heusler compounds

    Applied Physics A · 2020-06-27

    Muyiwa Kehinde Bamgbose

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  6. Effect of hybrid density functionals on half–Heusler LiZnX (X = N, P and As) semiconductors: potential materials for photovoltaic and thermoelectric applications

    Physica Scripta · 2020-07-31

    Peeyush Kumar Kamlesh, Pravesh, Sarita Kumari, Ajay Singh Verma

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  7. Ultra-High Thermoelectric Power Factors in Narrow Gap Materials with Asymmetric Bands

    The Journal of Physical Chemistry C · 2020-07-31

    Patrizio Graziosi, Neophytos Neophytou

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  8. Searching for New Ferroelectric Materials Using High-Throughput Databases: An Experimental Perspective on BiAlO 3 and BiInO 3

    Chemistry of Materials · 2020-08-07

    Megha Acharya, Stephanie A. Mack, Abel N. Fernandez, Jieun Kim, Huaiyu Hugo Wang, Kazutaka Eriguchi, Derek J. Meyers, Venkatraman Gopalan, Jeffrey B. Neaton, Lane W. Martin

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  9. Investigation of inherent properties of XScZ (X = Li, Na, K; Z = C, Si, Ge) half-Heusler compounds: Appropriate for photovoltaic and thermoelectric applications

    Physica B Condensed Matter · 2020-11-26

    Peeyush Kumar Kamlesh, Ruchita Gautam, Sarita Kumari, Ajay Singh Verma

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  10. Review of high-throughput computational design of Heusler alloys

    Journal of Alloys and Compounds · 2021-02-05

    Sicong Jiang, Kesong Yang

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  11. 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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  12. A Theoretical Study on the Thermal Conductivity and Thermoelectric Properties of CoNbSi and CoNbSn

    The Journal of Physical Chemistry C · 2021-04-30

    Xianfeng Ye, Zhenzhen Feng, Yazhu Xu, Miaomiao Jian, Yuli Yan, Yongsheng Zhang, Gaofeng Zhao

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  13. Stability of X-IV-IV half Heusler semiconductor alloys: a DFT study

    Molecular Physics · 2021-06-03

    O. E. Osafile, J. O. Umukoro

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  14. First-principles calculations of inherent properties of Rb based state-of-the-art half-Heusler compounds: promising materials for renewable energy applications

    Physica Scripta · 2021-07-06

    Peeyush Kumar Kamlesh, Rohit Agarwal, Upasana Rani, Ajay Singh Verma

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  15. Comprehensive ab-initio calculations of AlNiX (X = P, As and Sb) half-Heusler compounds: Stabilities and applications as green energy resources

    Materials Chemistry and Physics · 2021-09-11

    Peeyush Kumar Kamlesh, Rohit Agrawal, Upasana Rani, Ajay Singh Verma

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  16. Prediction of NbXGe (X = Rh, Ir) half-Heusler semiconducting compounds with promising thermoelectric property using 18-electron rule

    Applied Physics A · 2021-12-15

    Yafan Wang, Jia Li, Jiaxi Wang, Fuli He, Xiuting Xu, Yang Liu, Fuxing Yin

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  17. Effect of (Na, Si, Al, K or Ca) doping on the electronic structure and optoelectronic properties of half-Heusler LiMgN alloy: Ab initio framework

    Solid State Communications · 2022-01-18

    Younes Ziat, Zakaryaa Zarhri, Maryama Hammi, Hamza Belkhanchi, Ousama Ifguis, Andrés Domínguez Cano, Alicia Carrillo-Bastos

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  18. Bipolar conduction asymmetries lead to ultra-high thermoelectric power factor

    Applied Physics Letters · 2022-02-14

    Patrizio Graziosi, Zhen Li, Neophytos Neophytou

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  19. LiAlTt (Tt = Si, Ge): Experimental and Theoretical Reinvestigation on the Thermoelectric Properties of 8-Valence-Electron Half-Heusler Compounds

    ACS Applied Energy Materials · 2022-03-10

    Jiu-Long Xiong, Yu Fang, Jian Liu, Xiao‐Cun Liu, Qian Liu, Kefeng Liu, Sheng‐Qing Xia

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  20. Investigation of mechanical, lattice dynamical, electronic and thermoelectric properties of half Heusler chalcogenides: A DFT study

    Journal of Physics and Chemistry of Solids · 2022-03-28

    Rajeev Dutt, Joydipto Bhattacharya, Aparna Chakrabarti

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  21. Theoretical investigation of structural, topological, mechanical and thermal behavior of SrPtS and BaPtS Heusler alloys

    Physica Scripta · 2022-04-06

    M. Shakil‎, Abdul Rehman, Muhammad Isa Khan, S.S.A. Gillani, Muhammad Zafar, Muhammad Asghar Gadhi, Muhammad Rafique, Ziyad Awadh Alrowaili, Zakaria M M Mahmoud, Mohammed Sultan Al-Buriahi

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  22. First-principles insights into thermoelectric properties of topological nontrivial semimetal LiAuTe material

    Physica Scripta · 2022-06-08

    Ilham Kara, Zahira Faïza Meghoufel, Abdelkader Menad, Fatiha Cherifi, AbdelAziz Boukra

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  23. First-principles study of optoelectronic and thermoelectronic properties of the ScAgC half-Heusler compound

    Physica Scripta · 2022-09-21

    Vinod Kumar Solet, Shamim Sk, Sudhir K. Pandey

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  24. Heusler alloys: Past, properties, new alloys, and prospects

    Progress in Materials Science · 2022-09-21

    Sheron Stephany Tavares, Kesong Yang, Marc André Meyers

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  25. Computational study of structural, electronic, elastic and vibrational properties of LiAlSi, NaAlSi, and KAlSi Half-Heusler alloys

    Indian Journal of Physics · 2022-10-03

    Sabrina Bounab, Abdelouahb Bentabet

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  26. Machine learned synthesizability predictions aided by density functional theory

    Communications Materials · 2022-10-12

    Andrew S. Lee, Suchismita Sarker, James E. Saal, Logan T. Ward, Christopher K. H. Borg, Apurva Mehta, Christopher Wolverton

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  27. Augmented thermoelectric performance of LiCaX (X = As, Sb) Half Heusler compounds via carrier concentration optimization

    Journal of Physics and Chemistry of Solids · 2022-12-15

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  28. Electronic, Elastic, and Thermoelectric Properties of Half-Heusler Topological Semi-Metal HfIrAs from First-Principles Calculations

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  29. First Principle Investigation of the Structural, Electronic and the Optical Properties of 8-Electron Half Heusler Alloys Naalz (Z=Sn, Ge)

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    A Youcef, Djamel Rached, Y Djafri, Youcef Rached, Messaoud Caid, H. Rached

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  30. Enhanced optical and thermoelectric properties of Ti doped half - Heusler alloy NbRuP: A first principles study

    Solid State Communications · 2023-04-18

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  31. First-principles investigations of structural, electronic, vibrational, and thermoelectric properties of half-Heusler VYGe(Y=Rh, Co, Ir)compounds

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  32. Development of Thermoelectric Half-Heusler Alloys over the Past 25 Years

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  33. Crystal field, electronegativity and magnetic behavior of Mn-, Fe-, Co- and Ni-doped LiMgN half-Heusler: KKR-CPA approximation

    International Journal of Modern Physics B · 2023-10-25

    Younes Ziat, Zakaryaa Zarhri, Hamza Belkhanchi

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  34. Effect of spin-orbit coupling in noncentrosymmetric half-Heusler alloys

    Physical review. B./Physical review. B · 2023-12-19

    Kunal Dutta, S. Bandyopadhyay, Indra Dasgupta

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  35. Acoustic phonon softening enhances phonon scattering in Zintl-phase II-I-V compounds

    Physical review. B./Physical review. B · 2023-12-28

    Shaofei Wang, Junrong Zhang, Fangwei Wang

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  36. A holistic approach to understanding structural, magneto-electronic, thermoelectric, and thermodynamic properties of RhMnZ (Z = Si, Ge) half Heusler alloys

    Physical Chemistry Chemical Physics · 2024-01-01

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  37. Influence of Strain on Thermoelectric Properties of NaYX (X=C,Ge) Half-Heusler Compounds

    Journal of Superconductivity and Novel Magnetism · 2024-01-10

    Savita Grewal, Suresh Kumar, Kulwinder Kaur, Ranjan Kumar

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  38. Correlation between electronic polarization and shift current in cubic and hexagonal semiconductors LiZnX (X=P,As,Sb)

    Physical Review Materials · 2024-02-15

    Urmimala Dey, Jeroen van den Brink, Rajyavardhan Ray

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  39. First principle study of structural, electronic, optical, and thermoelectric properties of Zr1-x MxNiSn (M = Ta, Nb and x = 0.25, 0.5, 0.75) half Heusler compounds: Green energy applications

    Physica B Condensed Matter · 2024-02-18

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  40. An Ab-initio Investigation of LiBeX (X = Sb, Bi) Semiconductors For Opto-electronic Applications

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  41. Unravelling the structural, electronic, mechanical and thermoelectric properties of half-Heusler alloys NaYX (X = C, Si, Ge, Sn)

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  42. Double half-Heusler alloys X 2 Ni 2 InSb ( X = Zr , Hf ) with promising thermoelectric performance: The role of varying structural phases

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  43. Understanding the pressure effect on the physical properties of half-Heusler semiconductor LiCaX (X = As, Sb, N) compounds from Ab-initio calculations

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  44. Exploring the Physical Properties of LiBeX (X = Sb, Bi) Compounds via Ab Initio Approach

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  45. First-principles investigation of LiSnAl and LiSiIn half-Heusler compounds for optoelectronic applications

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  46. First Principles Studies on Structural, Elastic, Electronic, Optical Properties of MgSrPb and MgSrSi Half Heusler Alloys

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  47. A DFT Insight on the physical, optoelectronic and thermoelectric characteristics of half-Heusler NaZn(N/P) compounds for power generation applications

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  48. First-principle investigation of optoelectronic and thermoelectric properties in XYGe (X = Li, K) half-Heusler compounds at different exchange correlation functional

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  49. Computational investigation of CaZnGe and CaZnSn half-heusler compounds: Potential candidates for thermoelectric devices

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  50. Computational Investigation of structural, mechanical, electronic, thermodynamic, and lattice dynamical properties of α-phase LiGaSi1−xCx alloys for advanced energy applications

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