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RESEARCH PAPER · Metals · 2025

Ab Initio Investigation of the Stability, Electronic, Mechanical, and Transport Properties of New Double Half Heusler Alloys Ti2Pt2ZSb (Z = Al, Ga, In)

Nurgul S. Soltanbek, N. A. Merali, Nursultan E. Sagatov, Fatima U. Abuova, Edgars Elsts, Aisulu U. Abuova, Vladimir V. Khovaylo, Talgat M. Inerbaev, Marina Koņuhova, Anatoli I. Popov

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42 direct citing works

Ab Initio Investigation of the Stability, Electronic, Mechanical, and Transport Properties of New Double Half Heusler Alloys Ti2Pt2ZSb (Z = Al, Ga, In)OriginalInvestigation of the structural, electronic, magnetic, and mechanical characteristics of double half-Heusler alloys V2Ni2Z′Z′′ (Z′ = Al, Ga and Z′′ = Sb, Sn) using ab initio computational methods5Density functional theory based exploration of structural, electronic, mechanical, thermodynamic, and optical properties of α-NiS for CO2 adsorption4First-principles calculations to investigate structural, electronic, and optical properties of zinc-blende B x G a 1 − x N and A l x G a 1 − x N ternary alloys0Multiscale design of metal oxide semiconductor gas sensors: A DFT-driven perspective on structure–property–function relationships41Comprehensive Analysis of Structural and Magnetic Properties of Mn2CoFeGe2 Double Half-Heusler Alloy0Phase stability and mechanical response of the ordered ScTaCo 2 Sb 2 crystal: insights from first-principles calculations0Theoretical insights into the electronic, optical, mechanical and thermoelectric characteristics of double half-Heusler Nb 2 Sn 2 OsZ(Z=Pd,Pt)1First-principles calculations to investigate structural, electronic, mechanical, and optical properties of double half-Heusler alloys YNbPd2Sn2, and YNbPt2Sn22The Impact of Spin–Orbit Coupling on the Structural, Mechanical, Electronic, and Optical Properties of MCoBi (M = Ti, Zr, Hf) Half-Heusler Compounds: A FP-LAPW Study0Physical trends and design principles in aliovalent double half-Heusler thermoelectrics from high-throughput computational screening0

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  1. Investigation of the structural, electronic, magnetic, and mechanical characteristics of double half-Heusler alloys V2Ni2Z′Z′′ (Z′ = Al, Ga and Z′′ = Sb, Sn) using ab initio computational methods

    Journal of Applied Physics · 2025-05-08

    N. A. Merali, Nurgul S. Soltanbek, Nursultan E. Sagatov, Aisulu U. Abuova, Vladimir V. Khovaylo, Fatima U. Abuova, Talgat M. Inerbaev

    Read original paper ↗ ·

  2. Density functional theory based exploration of structural, electronic, mechanical, thermodynamic, and optical properties of α-NiS for CO2 adsorption

    Journal of Physics Condensed Matter · 2025-07-10

    Fikadu Takele Geldasa, Francis Birhanu Dejene

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  3. First-principles calculations to investigate structural, electronic, and optical properties of zinc-blende B x G a 1 − x N and A l x G a 1 − x N ternary alloys

    Next research. · 2025-08-19

    Muyiwa Kehinde Bamgbose, G.A. Adebayo

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  4. Multiscale design of metal oxide semiconductor gas sensors: A DFT-driven perspective on structure–property–function relationships

    Materials & Design · 2025-09-01

    Abylay Tangirbergen, Gani Yergaliuly, Yanwei Wang, Lefteri H. Tsoukalas, Almаgul Mentbayeva, Baktiyar Soltabayev

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  5. Comprehensive Analysis of Structural and Magnetic Properties of Mn2CoFeGe2 Double Half-Heusler Alloy

    International Research Journal of Multidisciplinary Technovation · 2025-11-10

    T. Naaraayanan, Prakash Bongurala, Manickam Saroja, Venkatachalam M

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  6. Phase stability and mechanical response of the ordered ScTaCo 2 Sb 2 crystal: insights from first-principles calculations

    RSC Advances · 2026-01-01

    Zhang Guo, Shaobo Chen, Ai Qin, Chun-Jie Feng, Zhao-Yi Zeng, Xiang-Rong Chen

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  7. Theoretical insights into the electronic, optical, mechanical and thermoelectric characteristics of double half-Heusler Nb 2 Sn 2 OsZ(Z=Pd,Pt)

    International Journal of Modern Physics B · 2026-03-20

    A. Zikem, Hakim Baaziz, T. Saadi, Torkia Ghellab, Zoulikha Charifi

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  8. First-principles calculations to investigate structural, electronic, mechanical, and optical properties of double half-Heusler alloys YNbPd2Sn2, and YNbPt2Sn2

    Next Materials · 2026-03-28

    C. Talukder, Nusrat Jahan, Usama Ahmed, M.M. Hossain, M. M. Uddin, M. A. Ali

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  9. The Impact of Spin–Orbit Coupling on the Structural, Mechanical, Electronic, and Optical Properties of MCoBi (M = Ti, Zr, Hf) Half-Heusler Compounds: A FP-LAPW Study

    Crystals · 2026-07-28

    Sara Lazghed, F. Annane, Akila Boumaza, Hocine Meradji, Sebti Ghemid

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  10. Physical trends and design principles in aliovalent double half-Heusler thermoelectrics from high-throughput computational screening

    Physical review. B./Physical review. B · 2026-08-20

    Anonymous, V. V. Sokolovskiy, Sergey V. Taskaev

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