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RESEARCH PAPER · Physical review. B./Physical review. B · 2025

Copper delocalization leads to ultralow thermal conductivity in chalcohalide CuBiSeCl 2

Yuzhou Hao, Junwei Che, Xiaoying Wang, Xuejie Li, Turab Lookman, Jun Feng Sun, Xiangdong Ding, Zhibin Gao

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Copper delocalization leads to ultralow thermal conductivity in chalcohalide CuBiSeCl 2OriginalFirst-principles study of photovoltaic and thermoelectric properties of AgBiSCl21GPUMD 4.0: A high‐performance molecular dynamics package for versatile materials simulations with machine‐learned potentials110dpdata: A Scalable Python Toolkit for Atomistic Machine Learning Data Sets12Strong anharmonicity guided weaker temperature-dependent phonon transport in CaSn S 3 : A chalcogen perovskite showing wavelike phonon tunneling2Advances and prospects in thermal transport theory for complex semiconductors0Unveiling the impact of bonding asymmetry on the lattice thermal conductivity of MnXS2Cl (X=Sb, Bi) for promising thermoelectric applications1First-principles investigation of synergistic rattling and delocalization effects on ultralow lattice thermal conductivity and thermoelectric performance in Zintl phase RbSnSb0LLM-driven discovery for carbon allotropes with bond-network entropy2Interplay between Cu Delocalization and Bonding Anisotropy on the Thermoelectric Performance of Double-Cation Chalcohalides CuBiSeX 2 (X = Cl, Br)1Anomalous mass effect and coherent phonon transport in layered ternary chalcogenides X Sc Y 2 ( X = Li , Na; Y = Se , Te)0Metavalent-Like Bonding Character Drives Giant Anharmonicity and Ultralow Thermal Conductivity in Rocksalt BeO0

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  1. First-principles study of photovoltaic and thermoelectric properties of AgBiSCl2

    Acta Physica Sinica · 2025-01-01

    Sihang WANG, CHEN Meng-Han, Liping Zhang

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  2. GPUMD 4.0: A high‐performance molecular dynamics package for versatile materials simulations with machine‐learned potentials

    Materials Genome Engineering Advances · 2025-08-03

    Ke Wei Xu, H. Bu, Shuning Pan, Eric Lindgren, Yong-Chao Wu, Yong Wang, Jiahui Liu, Keke Song, Bin Xu, Yifan Li, Tobias Hainer, Lucas Svensson, Julia Wiktor, Rui Zhao, Hongfu Huang, Cheng Qian, Shuo Zhang, Zezhu Zeng, Bohan Zhang, Benrui Tang, Yang Xiao, Zihan Yan, Jiuyang Shi, Zhixin Liang, Junjie Wang, Ting Liang, Shuo Cao, Yanzhou Wang, Penghua Ying, Nan Xu, Chengbing Chen, Yuwen Zhang, Zherui Chen, Xin Qiang Wu, Wenwu Jiang, Esmée Berger, Yanlong Li, Shunda Chen, Alexander J. Gabourie, Haikuan Dong, Shiyun Xiong, Ning Wei, Yue Chen, Jianbin Xu, Feng Ding, Zhimei Sun, Tapio Ala-Nissilä, Ari Harju, Jin‐Cheng Zheng, Pengfei Guan, Paul Erhart, Jian Sun, Wengen Ouyang, Yanjing Su, Zheyong Fan

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  3. dpdata: A Scalable Python Toolkit for Atomistic Machine Learning Data Sets

    Journal of Chemical Information and Modeling · 2025-10-20

    Jinzhe Zeng, Xulong Peng, Yong‐Bin Zhuang, Haidi Wang, Haidi Wang, Fengbo Yuan, Duo Zhang, Renxi Liu, Yingze Wang, Ping Tuo, Yuzhi Zhang, Yixiao Chen, Yifan Li, Cao Thang Nguyen, Jiameng Huang, Anyang Peng, Marián Rynik, Weihong Xu, Zezhong Zhang, Xuyuan Zhou, Tao Chen, Jiahao Fan, Wanrun Jiang, Bowen Li, Denan Li, Haoxi Li, Wenshuo Liang, Ruihao Liao, Liping Liu, Chenxing Luo, Logan T. Ward, Kaiwei Wan, Junjie Wang, Pan Xiang, Chengqian Zhang, Jinchao Zhang, Rongkang Zhou, Jiaxin Zhu, Linfeng Zhang, Han Wang, Han Wang

    Read original paper ↗ ·

  4. Strong anharmonicity guided weaker temperature-dependent phonon transport in CaSn S 3 : A chalcogen perovskite showing wavelike phonon tunneling

    Physical review. B./Physical review. B · 2025-12-02

    Surbhi Ramawat, Sumit Kukreti, Ambesh Dixit

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  5. Advances and prospects in thermal transport theory for complex semiconductors

    Acta Physica Sinica · 2026-01-01

    YANG Jin, Zhao Ruolin, ONG Wee-Liat, Pi Xiaodong, YANG Deren, Tianqi Deng

    Read original paper ↗ ·

  6. Unveiling the impact of bonding asymmetry on the lattice thermal conductivity of MnXS2Cl (X=Sb, Bi) for promising thermoelectric applications

    Chinese Journal of Physics · 2026-01-24

    Suiting Ning, Ziye Zhang, Xiaochen Liu, Zhiquan Chen

    Read original paper ↗ ·

  7. First-principles investigation of synergistic rattling and delocalization effects on ultralow lattice thermal conductivity and thermoelectric performance in Zintl phase RbSnSb

    Physical review. B./Physical review. B · 2026-01-30

    Jiawei Cui, Yinchang Zhao, Pengfei Sui, Jun Ni, Zhenhong Dai

    Read original paper ↗ ·

  8. LLM-driven discovery for carbon allotropes with bond-network entropy

    Applied Physics Letters · 2026-03-09

    Yuzhou Hao, Yujie Liu, Xuejie Li, Turab Lookman, Xiangdong Ding, Jun Sun, Zhibin Gao

    Read original paper ↗ ·

  9. Interplay between Cu Delocalization and Bonding Anisotropy on the Thermoelectric Performance of Double-Cation Chalcohalides CuBiSeX 2 (X = Cl, Br)

    ACS Applied Energy Materials · 2026-03-20

    Manivannan Saminathan, Prakash Govindaraj, Hern Kim, Kowsalya Murugan, Kathirvel Venugopal

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  10. Anomalous mass effect and coherent phonon transport in layered ternary chalcogenides X Sc Y 2 ( X = Li , Na; Y = Se , Te)

    Physical review. B./Physical review. B · 2026-06-15

    栾双双, Yinchang Zhao, Jun Ni, Zhenhong Dai

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  11. Metavalent-Like Bonding Character Drives Giant Anharmonicity and Ultralow Thermal Conductivity in Rocksalt BeO

    Nano Letters · 2026-09-23

    Xuejie Li, Shengying Yue, Bolin Wang, Xiaolong Yang, Turab Lookman, Jun Sun, Xiangdong Ding, Zhibin Gao

    Read original paper ↗ ·
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