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RESEARCH PAPER · Journal of Materials Chemistry A · 2020

Gapped metals as thermoelectric materials revealed by high-throughput screening

Francesco Ricci, Alexander Dunn, Anubhav Jain, Gian‐Marco Rignanese, Geoffroy Hautier

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Gapped metals as thermoelectric materials revealed by high-throughput screeningOriginalFalse metals, real insulators, and degenerate gapped metals80Electronic transport descriptors for the rapid screening of thermoelectric materials21Half-Heusler thermoelectric materials133High-throughput computational screening of cathode materials for Li-O2 battery18Discarded gems: Thermoelectric performance of materials with band gap emerging at the hybrid-functional level9Computational design of thermoelectric alloys through optimization of transport and dopability19Preparation and In‐Situ High‐Throughput Screening of Bi Thixotropic Ink3Maximizing the Energy Density and Stability of Ni-Rich Layered Cathode Materials with Multivalent Dopants Via Machine Learning58Density of states prediction for materials discovery via contrastive learning from probabilistic embeddings91Assessing the quality of relaxation-time approximations with fully automated computations of phonon-limited mobilities34Unlocking the thermoelectric potential of the Ca 14 AlSb 11 structure type38Accelerated discovery of novel high-performance zinc-ion battery cathode materials by combining high-throughput screening and experiments30Material descriptors for thermoelectric performance of narrow-gap semiconductors and semimetals28Optical properties and electronic structures of intrinsic gapped metals: Inverse materials design principles for transparent conductors15Tuning the Casimir-Lifshitz force with gapped metals7Numerical investigation of the impact of thermoelectric effect on electron beam welding of dissimilar materials4Identification of novel organic polar materials: A machine learning study with importance sampling4Strong electron–phonon coupling and high lattice thermal conductivity in half-Heusler thermoelectric materials11High-throughput thermoelectric materials screening by deep convolutional neural network with fused orbital field matrix and composition descriptors27Discovery of novel materials through machine learning24Controlled Engineering of Defects and Interfaces in Thermoelectric Materials With Atomic Layer Deposition6Interplay between intrinsic defects and optoelectronic properties of semi-Heusler gapped metals1Spin gapped metals: A novel class of materials for multifunctional spintronic devices6Correlation effects in two-dimensional M X 2 and M A 2 Z 4 ( M = Nb , Ta ; X = S , Se , Te ; A = Si , Ge ; Z = N , P ) cold metals: Implications for device applications5Phonon-limited electronic transport through first principles38Unveiling defect physics in gapped metals: a theoretical investigation into defect formation and electronic structure interplay3Multifunctional steep-slope spintronic transistors with spin-gapless-semiconductor or spin-gapped-metal electrodes8Chevrel Phase Materials: Advances in Synthesis and Thermoelectric Applications2High ZT value for PCdNa/SbCdNa superlattice induced by rattling Cd atoms0Innovative approaches in cathode material selection: high-throughput computational screening for anode-free zinc battery and beyond0Exploring gapped metals: An emerging class of multi-functional quantum materials1

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  1. False metals, real insulators, and degenerate gapped metals

    Applied Physics Reviews · 2020-11-30

    Oleksandr I. Malyi, Alex Zunger

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  2. Electronic transport descriptors for the rapid screening of thermoelectric materials

    Materials Horizons · 2021-01-01

    Tianqi Deng, Jose Recatala‐Gomez, Masato Ohnishi, D. V. Maheswar Repaka, Pawan Kumar, Ady Suwardi, Anas Abutaha, Iris S. Nandhakumar, Kanishka Biswas, Michael B. Sullivan, Gang Wu, Junichiro Shiomi, Shuo‐Wang Yang, Kedar Hippalgaonkar

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  3. Half-Heusler thermoelectric materials

    Applied Physics Letters · 2021-04-05

    Kaiyang Xia, Chaoliang Hu, Chenguang Fu, Xinbing Zhao, Tiejun Zhu

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  4. High-throughput computational screening of cathode materials for Li-O2 battery

    Computational Materials Science · 2021-06-04

    A.O. Boev, Stanislav S. Fedotov, Keith J. Stevenson, Dmitry A. Aksyonov

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  5. Discarded gems: Thermoelectric performance of materials with band gap emerging at the hybrid-functional level

    Applied Physics Letters · 2021-08-23

    Kristian Berland, Ole Martin Løvvik, Rasmus Tranås

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  6. Computational design of thermoelectric alloys through optimization of transport and dopability

    Materials Horizons · 2021-11-26

    Jiaxing Qu, Adam Balvanz, Sviatoslav Baranets, Svilen Bobev, Prashun Gorai

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  7. Preparation and In‐Situ High‐Throughput Screening of Bi Thixotropic Ink

    Advanced Materials Interfaces · 2021-12-17

    Lei Jiang Yao, Zhuoming Xu, Junhao Qiu, Jian Zhang, Dongwang Yang, Yonggao Yan, Xinfeng Tang

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  8. Maximizing the Energy Density and Stability of Ni-Rich Layered Cathode Materials with Multivalent Dopants Via Machine Learning

    Chemical Engineering Journal · 2022-01-01

    Minseon Kim, Seungpyo Kang, Hyun Gyu Park, Kwangjin Park, Kyoungmin Min

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  9. Density of states prediction for materials discovery via contrastive learning from probabilistic embeddings

    Nature Communications · 2022-02-17

    Shufeng Kong, Francesco Ricci, Dan Guevarra, Jeffrey B. Neaton, Carla Pedro Gomes, John M. Gregoire

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  10. Assessing the quality of relaxation-time approximations with fully automated computations of phonon-limited mobilities

    Physical review. B./Physical review. B · 2022-09-06

    Romain Claes, Guillaume Brunin, Matteo Giantomassi, Gian‐Marco Rignanese, Geoffroy Hautier

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  11. Unlocking the thermoelectric potential of the Ca 14 AlSb 11 structure type

    Science Advances · 2022-09-07

    Andrew P. Justl, Francesco Ricci, Andrew Pike, Giacomo Cerretti, Sabah K. Bux, Geoffroy Hautier, Susan M. Kauzlarich

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  12. Accelerated discovery of novel high-performance zinc-ion battery cathode materials by combining high-throughput screening and experiments

    Chinese Chemical Letters · 2022-10-10

    Haoran Luo, Jiangbin Deng, Qianzhi Gou, Omololu Odunmbaku, Kuan Sun, Juanxiu Xiao, Meng Li, Yujie Zheng

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  13. Material descriptors for thermoelectric performance of narrow-gap semiconductors and semimetals

    Materials Horizons · 2023-01-01

    Michael Y. Toriyama, Adam N. Carranco, Gerald Jeffrey Snyder, Prashun Gorai

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  14. Optical properties and electronic structures of intrinsic gapped metals: Inverse materials design principles for transparent conductors

    Applied Physics Letters · 2023-08-07

    Muhammad Rizwan Khan, Harshan Reddy Gopidi, Oleksandr I. Malyi

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  15. Tuning the Casimir-Lifshitz force with gapped metals

    Physical review. B./Physical review. B · 2023-10-26

    M. Boström, Muhammad Rizwan Khan, Harshan Reddy Gopidi, Iver Brevik, Yang Li, Clas Persson, Oleksandr I. Malyi

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  16. Numerical investigation of the impact of thermoelectric effect on electron beam welding of dissimilar materials

    Journal of Materials Research and Technology · 2023-11-01

    Xiaobing Wang, Houqin Wang, Jincan Ma, Binggang Zhang

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  17. Identification of novel organic polar materials: A machine learning study with importance sampling

    APL Machine Learning · 2023-12-01

    Ayana Ghosh, Dennis Trujillo, Subhashis Hazarika, Elizabeth Schiesser, M. J. Swamynathan, Saurabh Ghosh, Jian‐Xin Zhu, Serge Nakhmanson

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  18. Strong electron–phonon coupling and high lattice thermal conductivity in half-Heusler thermoelectric materials

    Physical Chemistry Chemical Physics · 2024-01-01

    Ruoyu Wang, Jianfeng Cai, Qiang Zhang, Xiaojian Tan, Jiehua Wu, Guoqiang Liu, Jun Jiang

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  19. High-throughput thermoelectric materials screening by deep convolutional neural network with fused orbital field matrix and composition descriptors

    Applied Physics Reviews · 2024-04-01

    Mohammed Al‐Fahdi, Kunpeng Yuan, Yagang Yao, Riccardo Rurali, Ming Hu

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  20. Discovery of novel materials through machine learning

    Journal of Physics Condensed Matter · 2024-08-06

    Akinwumi Akinpelu, Mangladeep Bhullar, Yansun Yao

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  21. Controlled Engineering of Defects and Interfaces in Thermoelectric Materials With Atomic Layer Deposition

    Advanced Materials Interfaces · 2024-10-31

    Gwang Min Park, Seunghyeok Lee, Tae Joo Park, Seung‐Hyub Baek, Jin-Sang Kim, Seong Keun Kim

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  22. Interplay between intrinsic defects and optoelectronic properties of semi-Heusler gapped metals

    Physical Chemistry Chemical Physics · 2025-01-01

    Muhammad Rizwan Khan, Jin Yang, Jincheng Kong, Xiaoguang Li, Zheng Wang

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  23. Spin gapped metals: A novel class of materials for multifunctional spintronic devices

    Journal of Magnetism and Magnetic Materials · 2025-01-16

    E. Şaşıoğlu, M. Tas, S. Ghosh, W. Beida, Biplab Sanyal, Stefan Blügel, Ingrid Mertig, I. Galanakis

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  24. Correlation effects in two-dimensional M X 2 and M A 2 Z 4 ( M = Nb , Ta ; X = S , Se , Te ; A = Si , Ge ; Z = N , P ) cold metals: Implications for device applications

    Physical Review Materials · 2025-01-24

    W. Beida, E. Şaşıoğlu, M. Tas, Christoph Friedrich, Stefan Blügel, Ingrid Mertig, I. Galanakis

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  25. Phonon-limited electronic transport through first principles

    Nature Reviews Physics · 2025-01-27

    Romain Claes, Samuel Poncé, Gian‐Marco Rignanese, Geoffroy Hautier

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  26. Unveiling defect physics in gapped metals: a theoretical investigation into defect formation and electronic structure interplay

    Journal of Materials Informatics · 2025-03-03

    Harshan Reddy Gopidi, Lovelesh Vashist, Oleksandr I. Malyi

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  27. Multifunctional steep-slope spintronic transistors with spin-gapless-semiconductor or spin-gapped-metal electrodes

    Physical Review Applied · 2025-04-08

    E. Şaşıoğlu, Paul Bodewei, Nicki F. Hinsche, Ingrid Mertig

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  28. Chevrel Phase Materials: Advances in Synthesis and Thermoelectric Applications

    Advanced Materials Interfaces · 2025-06-12

    Zhenyu Chen, Zong Ming Jiang, Shengnan Zhang, Botao Shao, Chengshan Li, Jianfeng Li, Pingxiang Zhang

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  29. High ZT value for PCdNa/SbCdNa superlattice induced by rattling Cd atoms

    Computational Materials Science · 2025-07-15

    Xuewen Yang, Chenkai Zhang, Gui Yang, Gui Yang, Guixian Ge, Jueming Yang

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  30. Innovative approaches in cathode material selection: high-throughput computational screening for anode-free zinc battery and beyond

    Frontiers in Batteries and Electrochemistry · 2025-12-19

    Bui Thi Tham, Seongsoo Park, Hongjun Chang, Taejoon Moon, Janghyuk Moon

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  31. Exploring gapped metals: An emerging class of multi-functional quantum materials

    Applied Physics Reviews · 2026-02-13

    Muhammad Rizwan Khan, Ghulam Hussain, Jin Yang, Xiaoguang Li, Jincheng Kong, Zheng Wang

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