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RESEARCH PAPER · Materials Today Communications · 2020

First-principles investigation on the electronic, mechanical and lattice dynamical properties of novel AlNiX (X = As and Sb) half-Heusler alloys

Yuhit Gupta, Murari Mohan Sinha, Suram Singh Verma

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First-principles investigation on the electronic, mechanical and lattice dynamical properties of novel AlNiX (X = As and Sb) half-Heusler alloysOriginalTheoretical study of thermo-dynamical and thermoelectric properties of novel half-Heusler alloys AlNiAs and AlNiSb21Investigations of mechanical and thermoelectric properties of ‘AlNiP’ novel half-Heusler alloy43The response of mechanical property to the microstructure variation of an Al–Mg alloy by adding tin element28Comprehensive ab-initio calculations of AlNiX (X = P, As and Sb) half-Heusler compounds: Stabilities and applications as green energy resources56Effect of spin-polarization on structural, electronic, and lattice dynamical properties of ‘MnY2Ga’ Full Heusler alloy6Exploring the structural, elastic, lattice dynamical stability and thermoelectric properties of semiconducting novel quaternary Heusler alloy LiScPdPb52A computational estimation on structural, electronic, elastic, optic and dynamic properties of Li2TlA (A=Sb and Bi): First-principles calculations12First-principles study of the structural, electronic, optical, and thermoelectric properties of the RhVZ (Z= Si, Ge, Sn)9Realizing high thermoelectric performance in p-type RbZn4P3 Zintl compound: a first-principles investigation20Computational study of structural, electronic, elastic and vibrational properties of LiAlSi, NaAlSi, and KAlSi Half-Heusler alloys9Electronic structure, magnetic and thermodynamic properties of yttrium based half Heusler alloys YXZ (X = Fe, Co, Cr; Z = As, Sb): A first principles study9Structural, Electronic and Optical Properties of Titanium Based Fluoro-Perovskites MTiF 3 (M = Rb and Cs) via Density Functional Theory Computation31Optoelectronic and thermoelectronic properties of 3d, 4d, and 5d based semiconductor half-Heuslers (Ni/Pd/Pt)ScSb with narrow bandgap22High-Throughput Exploration of Half-Heusler Phases for Thermoelectric Applications6First-principles calculations to investigate structural, electronic, mechanical, optical and thermoelectric properties of Sr-based fluoride perovskites SrXF3 (X = Nb, Ti, Zr)4Low lattice thermal conductivity of novel NiVSn with 19 valence electron count contrasted to 18 of NiVAl and NiAlSb Half-Heusler compounds9First Principles Calculations on the Electronic, Elastic, Structural, and Magnetic Properties of Co2RuGe and Co2NiGe FH Alloys0Comprehensive analysis: Exploring quaternary Heusler alloys CoFeXGe (X = Hf and Ta) through first‐principles calculations13Strain induced ductile to brittle transitions of NiNbAl half-Heusler alloy12Analyzing the physical properties of Half-Heusler RNiSb (R = Sc, Y) for optoelectronic and thermoelectric applications based on first-principles theories19Enhanced fluorescence and water stability of Zr4+ ion-doped Cs2SnCl6: 5 %Te phosphors for high-performance WLEDs1High-Temperature Deformation and Constitutive Modeling of 5083 Aluminum Alloy: A Combined Experimental and First-Principles Study0Ab initio investigation of structural, electrical, optical, and thermoelectric properties of the half-Heusler alloy MnTiAs6A DFT investigation of energetic, elastic and dynamical stability and optoelectronic properties of a novel LaPtSb narrow band-gap semiconductor2A comparative study of stability, charge transfer estimation, opto-electronic and thermoelectric performance of HoNiAs and HoNiSb half-Heusler alloys1Computational investigation of LiMgZ half-heusler phases where Z = P, as, and Bi for optoelectronic and photoelectronic applications13Phase Evolution by Annealing of Mechanically Activated Ni, Mn, and Sn Elemental Powders Mixture with the Ni2MnSn Heusler Compound Ratio1Comprehensive first-principles studies of structural, dynamical, elastic, electronic, thermoelectric, and thermodynamic properties of Half-Heusler TiGaAu compound10Favorable half-Heusler structure of synthesized TiCoSb alloy: A theoretical and experimental study0Density functional theory-based analysis of the physical properties of YPdSb half-heusler alloy0Comprehensive first-principles investigation of structural, electronic, elastic, magnetic, optical, and thermoelectric properties of KNiF3 fluoroperovskite for multifunctional applications0

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  1. 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

    Read original paper ↗ ·

  2. Investigations of mechanical and thermoelectric properties of ‘AlNiP’ novel half-Heusler alloy

    Materials Chemistry and Physics · 2021-03-23

    Yuhit Gupta, Murari Mohan Sinha, Suram Singh Verma

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  3. The response of mechanical property to the microstructure variation of an Al–Mg alloy by adding tin element

    Materials Science and Engineering A · 2021-08-11

    Bowei Yang, Yu Wang, Minqiang Gao, Renguo Guan

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  4. 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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  5. Effect of spin-polarization on structural, electronic, and lattice dynamical properties of ‘MnY2Ga’ Full Heusler alloy

    Physica B Condensed Matter · 2021-09-14

    Yuhit Gupta, Murari Mohan Sinha, Suram Singh Verma

    Read original paper ↗ ·

  6. Exploring the structural, elastic, lattice dynamical stability and thermoelectric properties of semiconducting novel quaternary Heusler alloy LiScPdPb

    Journal of Solid State Chemistry · 2021-09-21

    Yuhit Gupta, Murari Mohan Sinha, Suram Singh Verma

    Read original paper ↗ ·

  7. A computational estimation on structural, electronic, elastic, optic and dynamic properties of Li2TlA (A=Sb and Bi): First-principles calculations

    Materials Science in Semiconductor Processing · 2021-11-05

    Emel Kılıt Dogan, Sinem Erden Gülebağlan

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  8. First-principles study of the structural, electronic, optical, and thermoelectric properties of the RhVZ (Z= Si, Ge, Sn)

    Micro and Nanostructures · 2022-01-22

    Abir Bouchrit, Hassan Ahmoum, Jamal EL. Khamkhami, Guojian Li, T. El Bardouni, El Hassan El Harouny, Abdelfatah Achahbar

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  9. Realizing high thermoelectric performance in p-type RbZn4P3 Zintl compound: a first-principles investigation

    Journal of Materials Science · 2022-02-09

    Sangeeta Sangeeta, Ramesh Kumar, Mukhtiyar Singh

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  10. 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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  11. Electronic structure, magnetic and thermodynamic properties of yttrium based half Heusler alloys YXZ (X = Fe, Co, Cr; Z = As, Sb): A first principles study

    Computational Condensed Matter · 2022-12-05

    P. Dharmaraj, A. Amudhavalli, M. Manikandan, Ratnavelu RAJESWARAPALANICHAMY, Kombiah Iyakutti

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  12. Structural, Electronic and Optical Properties of Titanium Based Fluoro-Perovskites MTiF 3 (M = Rb and Cs) via Density Functional Theory Computation

    ACS Omega · 2022-12-15

    Abdullah Abdullah, Umar Ayaz Khan, Sajid Ullah Khan, Sara J. Ahmed, Naimat Ullah Khan, Hamid Ullah, Shehla Naz, Lamia Ben Farhat, Mongi Amami, Vineet Tirth, Abid Zaman

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  13. Optoelectronic and thermoelectronic properties of 3d, 4d, and 5d based semiconductor half-Heuslers (Ni/Pd/Pt)ScSb with narrow bandgap

    Computational Condensed Matter · 2023-07-01

    H.-E. M. Musa Saad, B. O. Alsobhi

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

    Crystals · 2023-09-17

    Kaja Bilińska, Maciej J. Winiarski

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  15. First-principles calculations to investigate structural, electronic, mechanical, optical and thermoelectric properties of Sr-based fluoride perovskites SrXF3 (X = Nb, Ti, Zr)

    Materials Science in Semiconductor Processing · 2023-11-24

    Jehan Y. Al‐Humaidi, Abd Ullah, Javed Iqbal, Naimat Ullah Khan, Sherzod Shukhratovich Abdullaev, Vineet Tirth, Ali Algahtani, Muhammad Tahir Khan, Abid Zaman, Moamen Salah El-Deen Refat, Muhammad Aslam

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  16. Low lattice thermal conductivity of novel NiVSn with 19 valence electron count contrasted to 18 of NiVAl and NiAlSb Half-Heusler compounds

    Journal of Physics and Chemistry of Solids · 2023-12-23

    Abhigyan Ojha, Rama Krushna Sabat, Sivaiah Bathula

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  17. First Principles Calculations on the Electronic, Elastic, Structural, and Magnetic Properties of Co2RuGe and Co2NiGe FH Alloys

    Journal of Materials and Physical Sciences · 2023-12-30

    Muhammad Usman Sattar, Ghulam Murtaza, Syed Farhan Ali Shah, Asma Rafiq, Muhammad Younas

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  18. Comprehensive analysis: Exploring quaternary Heusler alloys CoFeXGe (X = Hf and Ta) through first‐principles calculations

    Journal of the American Ceramic Society · 2024-07-22

    Zakaria Khadhraoui, Seif Eddine Amara, Ahmed Yasser Behlali, Hemza Kheribot, Sabir Makhlouf, Salima Labidi, Abdelaziz Amara

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  19. Strain induced ductile to brittle transitions of NiNbAl half-Heusler alloy

    Journal of Physics and Chemistry of Solids · 2024-08-19

    Rita John, D. Vishali

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  20. Analyzing the physical properties of Half-Heusler RNiSb (R = Sc, Y) for optoelectronic and thermoelectric applications based on first-principles theories

    Physica Scripta · 2024-08-22

    Md. Tarekuzzaman, M. Babu, Md. Abu Rayhan Khan, Sohail Ahmad, Md. Rasheduzzaman, Md. Shamimul Haque Choudhury, M. Moazzam Hossen, Shamima Nasrin, Md. Zahid Hasan

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  21. Enhanced fluorescence and water stability of Zr4+ ion-doped Cs2SnCl6: 5 %Te phosphors for high-performance WLEDs

    Journal of Alloys and Compounds · 2024-12-18

    Hezhen Wu, Huidong Tang, Qing Hu, Yanqiao Xu, Wentao Li, Xiaojun Zhang, Feng Jiang, Guo Feng, Lianjun Wang, Wan Jiang

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  22. High-Temperature Deformation and Constitutive Modeling of 5083 Aluminum Alloy: A Combined Experimental and First-Principles Study

    SSRN Electronic Journal · 2025-01-01

    ZhiJie Fang, Yujing Wang, Man Mo, Panyu Xiong, Zijun Sun, Zhiqiang Lan, Xu Lei, Feng Zhan

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  23. Ab initio investigation of structural, electrical, optical, and thermoelectric properties of the half-Heusler alloy MnTiAs

    Materials chemistry and physics. · 2025-01-05

    Tasso Yattung, Pratap Kumar Swain, SUSANTA KUMAR MOHANTA

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  24. A DFT investigation of energetic, elastic and dynamical stability and optoelectronic properties of a novel LaPtSb narrow band-gap semiconductor

    Materials Today Communications · 2025-03-15

    B. Djebour, H. Bouafia, B. Sahli

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  25. A comparative study of stability, charge transfer estimation, opto-electronic and thermoelectric performance of HoNiAs and HoNiSb half-Heusler alloys

    Materials Science and Engineering B · 2025-07-24

    Shreya Mehta, Sapan Mohan Saini

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  26. Computational investigation of LiMgZ half-heusler phases where Z = P, as, and Bi for optoelectronic and photoelectronic applications

    Scientific Reports · 2025-09-30

    Tahmina Soltana Nashia, Mimsoriya Haque Mim, Md. Tarekuzzaman, Salah Uddin, Omar Alsalmi, Hmoud Al-Dmour, Md. Rasheduzzaman, Md. Shamimul Haque Choudhury, Md. Zahid Hasan

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  27. Phase Evolution by Annealing of Mechanically Activated Ni, Mn, and Sn Elemental Powders Mixture with the Ni2MnSn Heusler Compound Ratio

    Materials · 2025-12-15

    Florin Popa, Andra Teodora Anastasia Man, Traian Florin Marinca, I. Chicinaş

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  28. Comprehensive first-principles studies of structural, dynamical, elastic, electronic, thermoelectric, and thermodynamic properties of Half-Heusler TiGaAu compound

    Modern Physics Letters B · 2026-03-07

    Raghed Belbachir, Fadila Belkharroubi, Yarub Al-Douri, Fatima Sidjilani, Friha Khelfaoui, Saliha Azzi, N. Belmiloud, Rabea Rahmani, Adel Abdellah El Hadj, Sid Ahmed Bendella

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  29. Favorable half-Heusler structure of synthesized TiCoSb alloy: A theoretical and experimental study

    Journal of Alloys and Compounds · 2026-06-01

    Pallabi Sardar, Suman Mahakal, Soumyadipta Pal, Shamima Hussain, Vinayak B. Kamble, Pintu Singha, Diptasikha Das, Kartick Malik

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  30. Density functional theory-based analysis of the physical properties of YPdSb half-heusler alloy

    Physica Scripta · 2026-06-02

    B. Kocak

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  31. Comprehensive first-principles investigation of structural, electronic, elastic, magnetic, optical, and thermoelectric properties of KNiF3 fluoroperovskite for multifunctional applications

    Journal of Physics and Chemistry of Solids · 2026-08-27

    Zakaria Khadhraoui, Seif Eddine Amara, Abdelaziz Amara, M. Çakmak, Ceren Tayran, Hemza Kheribot, Ahmed Yasser Behlali

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