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RESEARCH PAPER · MRS Bulletin · 2022

Computationally accelerated discovery of functional and structural Heusler materials

Jiangang He, Karin M. Rabe, Chris M. Wolverton

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

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Computationally accelerated discovery of functional and structural Heusler materialsOriginalFull and half-Heusler compounds47Meta-GGA SCAN Functional in the Prediction of Ground State Properties of Magnetic Materials: Review of the Current State47Accelerated Screening of Ternary Chalcogenides for Potential Photovoltaic Applications29Theoretical investigation of the physical, mechanical, and thermal properties of Zr2XBiNi2 (X: Al, Ga) double half-Heusler alloys20Landscape of Thermodynamic Stabilities of A2BB′O6 Compounds15Interplay between Structural, Electronic, and Magnetic Properties in the p0-d Semi-Heusler Compounds: The Case of Li-Based Compounds6Accelerating Materials Discovery for Polymer Solar Cells: Data-Driven Insights Enabled by Natural Language Processing10Interplay Between Structural, Electronic, and Magnetic Properties in the d0-d Semi-Heusler Compounds; the Case of the K-Based Compounds4Towards Novel Spintronic Materials: Mg-Based d0-d Heusler (Nowotny–Juza) Compounds1First-principles study of CsVTe half-Heusler alloy aimed at spintronic and thermoelectric uses13Accurate screening of functional materials with machine-learning potential and transfer-learned regressions: Heusler alloy benchmark2The Ground State Stability, Electronic and Magnetic Properties of TiXSb (X = Ir, Rh) Half-Heusler and Their Ti2RhIrSb2 Double Half-Heusler Alloys0Li2XC (X = Ca/Sr): Promising materials for optoelectronic, photovoltaic, and thermoelectric applications0First-Principles calculations to investigate structural, mechanical, electronic, optical and thermoelectric properties of RuNbAs and RuNbSb Half-Heusler alloys0

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  1. Full and half-Heusler compounds

    MRS Bulletin · 2022-06-01

    Jason Ken Kawasaki, Shouvik Chatterjee, Paul C. Canfield, Guest Editors

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  2. 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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  3. Accelerated Screening of Ternary Chalcogenides for Potential Photovoltaic Applications

    Journal of the American Chemical Society · 2023-09-11

    Chen Shen, Tianshu Li, Yixuan Zhang, Ruiwen Xie, Teng Long, Nuno M. Fortunato, Fei Liang, Mian Dai, Jiahong Shen, Christopher Wolverton, Hongbin Zhang

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  4. Theoretical investigation of the physical, mechanical, and thermal properties of Zr2XBiNi2 (X: Al, Ga) double half-Heusler alloys

    Journal of materials research/Pratt's guide to venture capital sources · 2023-09-28

    Oukacha Douinat, Ahmed Boucherdoud, Abdelkarim Seghier, Mohammed Houari, Smain Mesbah, T. Lantri, Benaouda Bestani

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  5. Landscape of Thermodynamic Stabilities of A2BB′O6 Compounds

    Chemistry of Materials · 2024-06-28

    Yateng Wang, Bianca Baldassarri, Jiahong Shen, Jiangang He, Chris M. Wolverton

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  6. Interplay between Structural, Electronic, and Magnetic Properties in the p0-d Semi-Heusler Compounds: The Case of Li-Based Compounds

    Crystals · 2024-07-29

    K. Özdoğan, I. Galanakis

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  7. Accelerating Materials Discovery for Polymer Solar Cells: Data-Driven Insights Enabled by Natural Language Processing

    Chemistry of Materials · 2024-08-06

    Pranav Shetty, Aishat Adeboye, Sonakshi Gupta, Chao Zhang, Rampi Ramprasad

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  8. Interplay Between Structural, Electronic, and Magnetic Properties in the d0-d Semi-Heusler Compounds; the Case of the K-Based Compounds

    Solids · 2024-11-07

    K. Özdoğan, I. Galanakis

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  9. Towards Novel Spintronic Materials: Mg-Based d0-d Heusler (Nowotny–Juza) Compounds

    Micromachines · 2025-05-31

    K. Özdoğan, I. Galanakis

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  10. First-principles study of CsVTe half-Heusler alloy aimed at spintronic and thermoelectric uses

    The European Physical Journal B · 2025-06-01

    A Ben Zoubair, A. Samih, Aziz Nfissi, M Es-Semyhy, R. El Fdil, El Mehdi Salmani, Zakaria Fadil, Chaitany Jayprakash Raorane, Mohammad Abul Farah, Mohammad Ajmal Ali

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  11. Accurate screening of functional materials with machine-learning potential and transfer-learned regressions: Heusler alloy benchmark

    npj Computational Materials · 2026-02-19

    Enda Xiao, Terumasa Tadano

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  12. The Ground State Stability, Electronic and Magnetic Properties of TiXSb (X = Ir, Rh) Half-Heusler and Their Ti2RhIrSb2 Double Half-Heusler Alloys

    Russian Journal of Physical Chemistry B · 2026-08-01

    S. Zeffane, F. Zami, F. Sofrani, M. Mokhtari, Fethallah Dahmane

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  13. Li2XC (X = Ca/Sr): Promising materials for optoelectronic, photovoltaic, and thermoelectric applications

    Physica B Condensed Matter · 2026-08-11

    Farwa Rani, Muhammad Bin Javed, Hafiz Tauqeer Ali, Bassem F. Felemban, Safdar Nazir

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  14. First-Principles calculations to investigate structural, mechanical, electronic, optical and thermoelectric properties of RuNbAs and RuNbSb Half-Heusler alloys

    Next Materials · 2026-09-13

    Adem Beriso Bejo, Dereje Gelanu Dadi, Tadesse Bekele Aredo, Tadesse Lemma Wakjira, Umer Sherefedin

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