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Database and deep-learning scalability of anharmonic phonon properties by automated brute-force first-principles calculation
Author: Ohnishi, Masato; Deng, Tianqi; Torres, Pol; Xu, Zhihao; Tadano, Terumasa; Zhang, Haoming; Nong, Wei; Hanai, Masatoshi; Wang, Zeyu; Morita, Michimasa; Tian, Zhiting; Hu, Ming; Ruan, Xiulin; Yoshida, Ryo; Suzumura, Toyotaro; Lindsay, Lucas; McGaughey, Alan J. H.; Luo, Tengfei; Hippalgaonkar, Kedar; Shiomi, Junichiro
Journal: NPJ COMPUTATIONAL MATERIALS. 2026; Vol. 12, Issue 1, pp. -. DOI: 10.1038/s41524-026-02033-w
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Origin of suppressed ferroelectricity in κ-Ga2O3: interplay between polarization and lattice domain wall
Author: Zhu, Yonghao; Liu, Wen-Hao; Long, Run; Wang, Lin-Wang; Luo, Jun-Wei; Wang, Zhi
Journal: NPJ COMPUTATIONAL MATERIALS. 2026; Vol. 12, Issue 1, pp. -. DOI: 10.1038/s41524-026-02022-z
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The dual role of 90° domain walls in ferroelectric switching of Hf0.5Zr0.5O2 thin films: Insights from phase-field simulation
Author: Wen, Shubin; Peng, Ren-Ci; Cheng, Xiaoxing; Liao, Min; Zhou, Yichun
Journal: NPJ COMPUTATIONAL MATERIALS. 2026; Vol. 12, Issue 1, pp. -. DOI: 10.1038/s41524-026-02028-7
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Hybrid magnetic skyrmions with near-zero Hall angle and electrical switchability in a 2D multiferroi
Author: Li, Xuhong; Zhou, Mo; Wei, Yongteng; Cao, Tengfei; Fan, Xiaoli
Journal: NPJ COMPUTATIONAL MATERIALS. 2026; Vol. 12, Issue 1, pp. -. DOI: 10.1038/s41524-026-02030-z
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Domain features-informed two-step machine learning: accelerating the search for superlubric heterostructure
Author: Chen, Lu; Huang, Yunjia; Zhang, Hanyue; Li, Ruoyu; Mei, Hui; Shi, Junqin; Liu, Zhe; Zhou, Feng; Liu, Weimin; Fan, Xiaoli
Journal: NPJ COMPUTATIONAL MATERIALS. 2026; Vol. 12, Issue 1, pp. -. DOI: 10.1038/s41524-026-01996-0
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A Unified preprocessing framework for high-throughput diffraction pattern analysi
Author: Liu, Mingyu; Mao, Zian; Liu, Zhu; Guo, Jintao; Zhang, Haoran; Huang, Xi; Cheng, Chun; Ding, Jun; Hui, Jian; Chu, Shufen; Zeng, Xiaoqin; Xie, Yujun
Journal: NPJ COMPUTATIONAL MATERIALS. 2026; Vol. 12, Issue 1, pp. -. DOI: 10.1038/s41524-026-01993-3
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KAN-enhanced contrastive learning: the accelerator of crystal structure identification from XRD pattern
Author: Xu, Chenlei; Su, Tianhao; Xiong, Jie; Wu, Yue; Dong, Shuya; Jiang, Tian; He, Mengwei; Chen, Shuai; Zhang, Tong-Yi
Journal: NPJ COMPUTATIONAL MATERIALS. 2026; Vol. 12, Issue 1, pp. -. DOI: 10.1038/s41524-026-02015-y
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Universal giant spin Hall effect in moiré meta
Author: Mao, Ning; Xu, Cheng; Bao, Ting; Peshcherenko, Nikolai; Felser, Claudia; Zhang, Yang
Journal: NPJ COMPUTATIONAL MATERIALS. 2026; Vol. 12, Issue 1, pp. -. DOI: 10.1038/s41524-025-01887-w
