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

Impact of lattice distortions and overdamped vibrations on the structural properties and thermal transport of strongly anharmonic AgSnSbTe 3 crystals

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Impact of lattice distortions and overdamped vibrations on the structural properties and thermal transport of strongly anharmonic AgSnSbTe 3 crystalsOriginalLattice thermal conductivity of Li Nb O 3 considering high-order anharmonicity and phonon mutual coherence channel9Impact of high-order anharmonicity and nitrogen vacancy defects on the thermal conductivity of MoSi 2 N 412GPUMD 4.0: A high‐performance molecular dynamics package for versatile materials simulations with machine‐learned potentials110Weak s − d orbital bonding induces strong phonon anharmonicity and unconventional mass-dependent behavior of lattice thermal conductivity in CaTiF 68Suppression of phonon transport due to ionic-to-covalent bonding transition in N-doped β − G a 2 O 31Anharmonic Phonon Dynamics and the Origin of Ultralow Lattice Thermal Conductivity in CuBiI 4 : Implications for Thermoelectric Applications1Strong anharmonicity guided weaker temperature-dependent phonon transport in CaSn S 3 : A chalcogen perovskite showing wavelike phonon tunneling2Ultralow Lattice Thermal Conductivity Induced by Unique Hierarchical Rotational Dynamics in Lightweight Cyanide‐Bridged Framework Materials10Interplay of symmetry breaking and bilayer coupling in Janus MSe 0.5 Te 0.5 thermoelectrics0Zero-Dimensional Geometry Driving Amorphous-Limit Lattice Thermal Conductivity in Crystalline Tl2Ag𝑋3 (𝑋 = Cl, Br, I)0Stress-induced orbital splitting and lone-pair modulation in anharmonic phonon transport of BiAgSeO superlattice8Additional phonon scattering channels provided by one-dimensional heavy double-chain rattlers in quasi-one-dimensional perovskite δ − CsSn I 31Te-induced asymmetry in Janus M S e 0.5 T e 0.5 monolayers: Pathways to low thermal conductivity and high carrier mobility1Particlelike versus wavelike phonon thermal transport across phase transition in NaNb O 30Neutron-shielding metallic RE 3 AlN (RE = Er, Tm, Yb) nitrides: First-principles and Monte Carlo insights for advanced functional materials4Optoelectronic and photovoltaic characteristics of Cu2XSiS4 (X = Ge, Sn, and Pb) materials solar cell: A DFT+SCAPS-1D simulation0Symmetry-Related Higher-Order Phonon Anharmonicity in the 2D Altermagnetic Semiconductor V2Se2O0

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  1. Lattice thermal conductivity of Li Nb O 3 considering high-order anharmonicity and phonon mutual coherence channel

    Physical Review Applied · 2025-07-21

    Zhuo Ju, Zheng Chang, Nian Xiao, Xin Qian, Yan Zhou, Dengke Ma

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  2. Impact of high-order anharmonicity and nitrogen vacancy defects on the thermal conductivity of MoSi 2 N 4

    Physical review. B./Physical review. B · 2025-08-01

    Zhendong Li, Tao Ouyang, Longwei Han, Zhunyun Tang, Xiaoxia Wang, Juexian Cao, Pei Zhang, Yongshen Yao, Xiaolin Wei

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  3. 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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  4. Weak s − d orbital bonding induces strong phonon anharmonicity and unconventional mass-dependent behavior of lattice thermal conductivity in CaTiF 6

    Physical Review Materials · 2025-08-21

    Zhunyun Tang, Xiaoxia Wang, Jin Li, Chaoyu He, Mingxing Chen, Chao Wei Tang, Tao Ouyang

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  5. Suppression of phonon transport due to ionic-to-covalent bonding transition in N-doped β − G a 2 O 3

    Physical review. B./Physical review. B · 2025-09-11

    Jing Wu, Ming Li, Luyao Chen, Haobo Yang, Xin Qian, Ronggui Yang, Te‐Huan Liu

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  6. Anharmonic Phonon Dynamics and the Origin of Ultralow Lattice Thermal Conductivity in CuBiI 4 : Implications for Thermoelectric Applications

    Chinese Physics Letters · 2025-10-13

    Xiao Feng, Qing-Yu Xie, Ru Yu, Junrong Zhang, Bao‐Tian Wang

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  7. 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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  8. Ultralow Lattice Thermal Conductivity Induced by Unique Hierarchical Rotational Dynamics in Lightweight Cyanide‐Bridged Framework Materials

    Advanced Functional Materials · 2025-12-05

    Zhunyun Tang, Xiaoxia Wang, Jin Li, Chaoyu He, Mingxing Chen, Chao Wei Tang, Tao Ouyang

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  9. Interplay of symmetry breaking and bilayer coupling in Janus MSe 0.5 Te 0.5 thermoelectrics

    Physical Chemistry Chemical Physics · 2026-01-01

    Jipin Peter, Raju Kumar Biswas

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  10. Zero-Dimensional Geometry Driving Amorphous-Limit Lattice Thermal Conductivity in Crystalline Tl2Ag𝑋3 (𝑋 = Cl, Br, I)

    SSRN Electronic Journal · 2026-01-01

    Zhihao Wang, Feng Xiao, Wen-Xue Zhang, Chengbing Qin, Xiao-Lei Hao, Bao‐Tian Wang

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  11. Stress-induced orbital splitting and lone-pair modulation in anharmonic phonon transport of BiAgSeO superlattice

    Chemical Engineering Journal · 2026-03-10

    Shuwei Tang, Yufei Meng, Pengfei Zhang, Da Ping Wan, Peng Ai, Zhiwei Zhang, Ying Liu, Zhanpeng Xu, Hao Sun, Shulin Bai

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  12. Additional phonon scattering channels provided by one-dimensional heavy double-chain rattlers in quasi-one-dimensional perovskite δ − CsSn I 3

    Physical review. B./Physical review. B · 2026-04-13

    Ru Yu, Xiao Feng, Qing-Yu Xie, Wen Lei, Huazhong Guo, Bao‐Tian Wang, Xing Ming

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  13. Te-induced asymmetry in Janus M S e 0.5 T e 0.5 monolayers: Pathways to low thermal conductivity and high carrier mobility

    Physical review. B./Physical review. B · 2026-04-24

    Jipin Peter, Raju Kumar Biswas

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  14. Particlelike versus wavelike phonon thermal transport across phase transition in NaNb O 3

    Physical review. B./Physical review. B · 2026-05-20

    Yufan Liu, Chao Wu, Wei Liu, Qiye Zheng, Yu Wu, Yunfei Chen, Chenhan Liu

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  15. Neutron-shielding metallic RE 3 AlN (RE = Er, Tm, Yb) nitrides: First-principles and Monte Carlo insights for advanced functional materials

    International Journal of Modern Physics B · 2026-05-22

    Soufyane Belhachi, Alsanaoyt Alhmidy, Munerah Aziz Alharbi, Mika E. T. Sillanpää

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  16. Optoelectronic and photovoltaic characteristics of Cu2XSiS4 (X = Ge, Sn, and Pb) materials solar cell: A DFT+SCAPS-1D simulation

    Surfaces and Interfaces · 2026-06-14

    Hani Laltlanmawii, Lalengmawia Celestine, Renthlei Zosiamliana, B. Chettri, S. Bhattarai, Kailash Chandra Bhamu, P. Raics

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  17. Symmetry-Related Higher-Order Phonon Anharmonicity in the 2D Altermagnetic Semiconductor V2Se2O

    The Journal of Physical Chemistry C · 2026-09-24

    Longwei Han, Zhendong Li, Zhunyun Tang, Jin Li, Chaoyu He, Chao Tang, Mingxing Chen, Tao Ouyang

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