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RESEARCH PAPER · Computational Condensed Matter · 2022

Exchange-correlation and spin-orbit coupling effects in 18-electrons transparent conductors half-Heusler: Ab-initio study

Djallal Eddine Mellah, Kamel Demmouche

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14 direct citing papers in this saved network. Explore the next layer with second-order citations.

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Exchange-correlation and spin-orbit coupling effects in 18-electrons transparent conductors half-Heusler: Ab-initio studyOriginalMeta-GGA SCAN Functional in the Prediction of Ground State Properties of Magnetic Materials: Review of the Current State47Predictive analysis of a new FeVTe alloy from first principles: An excellent choice for thermoelectric applications7Strain effects on electronic and dynamical properties of half-Heusler semiconductors: insights from Meta-GGA5Substitutional effect of Ti-based CZTS alloys with the effective spin-orbit coupling interaction: Ab initio GGA+U study1Theoretical insights into off-stoichiometric Zr ( x ) Ti ( 1 − x ) IrSb half-Heusler alloys: a first principle calculations3First-Principles Calculation of Structural and Optoelectronic Properties of Cu2MgSnS4 (CMTS): Critical Insights from Meta-GGA0Impact of spin–orbit coupling on structural, mechanical, electronic, thermoelectric and thermodynamic properties of VIr-based half-Heusler compounds: Ab initio study4Hidden link between atomic radius difference and optimal HSE exchange fraction for wurtzite III-V semiconductor bandgap prediction2First-principles characterization of the native defect landscape across ZrIrSb and related half-Heusler chemistries0The 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 Study0TiCoX (X=As, Sb, Bi): Influence of pnictogen substitution on thermodynamic stability and thermoelectric performance0Optimizing the Thermoelectric Performance of TiCoSb Half-Heusler Alloy through Isovalent Ir-d Orbital Engineering0Combining quasiparticle self-consistent G W and machine-learned DFT + U to assess half-metallicity in Co- and Ni-based Heuslers0Insights into neutral vacancies and antisite defects and their defect engineering in TiIrSb half-Heusler alloy: first-principles electronic and optical effects0

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  1. Meta-GGA SCAN Functional in the Prediction of Ground State Properties of Magnetic Materials: Review of the Current State

    Metals · 2023-04-07

    V. V. Sokolovskiy, Danil R. Baigutlin, Olga N. Miroshkina, V. D. Buchelnikov

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  2. Predictive analysis of a new FeVTe alloy from first principles: An excellent choice for thermoelectric applications

    Computational Condensed Matter · 2024-01-24

    Nelson Oyindenyifa Nenuwe, Ayodeji S. Yebovi

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  3. Strain effects on electronic and dynamical properties of half-Heusler semiconductors: insights from Meta-GGA

    Physica Scripta · 2024-05-02

    Djallal Eddine Mellah, Kamel Demmouche, Djamel Bezzerga

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  4. Substitutional effect of Ti-based CZTS alloys with the effective spin-orbit coupling interaction: Ab initio GGA+U study

    Computational Materials Science · 2024-07-19

    N. Prudhvi Raju, Saurav Lahiri, R. Santosh, Rajalingam Thangavel

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  5. Theoretical insights into off-stoichiometric Zr ( x ) Ti ( 1 − x ) IrSb half-Heusler alloys: a first principle calculations

    Journal of Physics Condensed Matter · 2024-10-21

    Mohammed Hadbi, Kamel Demmouche, Djallal Eddine Mellah, José Coutinho

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  6. First-Principles Calculation of Structural and Optoelectronic Properties of Cu2MgSnS4 (CMTS): Critical Insights from Meta-GGA

    Physica Scripta · 2025-06-02

    Mohamed Amine Chenafi, B. Abdesselam, Djallal Eddine Mellah, Kamel Demmouche

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

    Materials Today Communications · 2025-12-02

    Fatima Sidjilani, Fadila Belkharroubi, Yarub Al-Douri, F. Hamdache, Friha Khelfaoui, H. Benaissa, Mokhtar Bourdim, Toufik Nouri, Samia Bahlouli, Sid Ahmed Bendella, Anis Samy Amine Dib

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  8. Hidden link between atomic radius difference and optimal HSE exchange fraction for wurtzite III-V semiconductor bandgap prediction

    Materials Today Communications · 2025-12-19

    Jin Ling Yang, Ye Li, Luye Yao, Gang Shi, Mengchao Du, Shuyu Cui, Yue Liu, Baipeng Liu, Hao Zhang, Sanjie Liu, Huiyun Wei, Mingzeng Peng, Xinhe Zheng

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  9. First-principles characterization of the native defect landscape across ZrIrSb and related half-Heusler chemistries

    Journal of Materials Chemistry C · 2026-01-01

    Angela Pak, Elif Ertekin

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  10. 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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  11. TiCoX (X=As, Sb, Bi): Influence of pnictogen substitution on thermodynamic stability and thermoelectric performance

    Physica B Condensed Matter · 2026-07-28

    Richa Sharma, Bharath Dasari, Megha Goyal, Saidi Reddy Parne

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  12. Optimizing the Thermoelectric Performance of TiCoSb Half-Heusler Alloy through Isovalent Ir-d Orbital Engineering

    ACS Applied Energy Materials · 2026-08-01

    Shreya Mehta, Sapan Mohan Saini

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  13. Combining quasiparticle self-consistent G W and machine-learned DFT + U to assess half-metallicity in Co- and Ni-based Heuslers

    Physical Review Materials · 2026-09-24

    Zefeng Cai, Malcolm J. A. Jardine, Maituo Yu, Chenbo Min, Jiatian Wu, Hantian Liu, Derek Dardzinski, C. J. Palmstrøm, Noa Marom

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  14. Insights into neutral vacancies and antisite defects and their defect engineering in TiIrSb half-Heusler alloy: first-principles electronic and optical effects

    Physica Scripta · 2026-09-25

    Mohammed Hadbi, Kamel Demmouche, Mohammed Elmamoun Laamari, Sarhani Mohammed Elsaid, Jose Coutinhoe

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