High‐Temperature Superconductivity in Perovskite Hydride Below 10 GPa by Mingyang Du, Hongyu Huang, Zihan Zhang, Min Wang, Hao Song, Defang Duan, Tian Cui

Subjects: “…first principles calculation…”
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Microscopic Process and Mechanism of Cerium Steam Oxidation by CHEN Jin1, YAO Yaohui1, HUANG Kun1, YANG Jianxun1, GANG Fayuan1, ZHOU Jin2, DING Youqian1, ZHANG Shengdong1

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Unraveling the adsorption and diffusion behavior of H and O atoms at Zr(0001) surface doped with a Nb/Sn atom: A first-principles study by Rongjian Pan, Aitao Tang, Jiantao Qin, Qingqing Wang, Lu Wu

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Surface-Dependent Isotopic Adsorption of CO on α-Al₂O₃: Role of Weak Interactions and Zero-Point Energy by Qun Yang, Xiyue Cheng, Qian Xu, Shuiquan Deng

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The dominant roles of “electron-density-mechanism” and “chemical-bonding-mechanism” for hydrogen in molybdenum and lithium by Quan-Fu Han, Zongru Li, Keying Cheng, Peng Shao, Kun Jie Yang, Yue-Lin Liu

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Atomic-scale design of Fe3C/α′C interfaces in carburized steels: First-principles insights into alloying doping for interfacial cohesion by Baofeng Chen, Hao Wang, Xinlei Li, Wenliang Zhang, Xianjun Li, Chao Jiang, M.F. Yan

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Modification engineering and electric field assisted selective microstructure in graphene/Cu: A theoretical study by Bingqian Zhang, Mingyue Wang, Peide Han, Zhihua Yuan, Dong Wang

Subjects: “…First-principles…”
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Effect of magnetic field on precipitation kinetics and shear strength of Sn58Bi-Ni solders by Chuan-jiang Wu, Liang Zhang, Yu-hao Chen, Xin-quan Yu, Quan-Bin Lu, Wei-min Long

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Spin interactions in decorated graphene nanoflakes with two localized spin-1/2 entities by Toshikaze Kariyado

Subjects: “…Graphene, Nanoflake, Quantum spin, First-principles calculation…”
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Ferromagnetism in Mn-doped Chalcopyrite AlGaP2 Semiconductor by Byung-Sub Kang, Kie-Moon Song, Haeng-Ki Lee

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Charge-Induced Structural Stability and Electronic Property of Sb, Bi, and PbTe Monolayers by Chang-Tian Wang, Yuanji Xu, Chang Zhou

Subjects: “…first-principles calculations…”
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Ideal Hopf-link mode in phonon material Ba2OsH6 by Jianhua Wang, Weizhen Meng, Wenhong Wang, Zhenxiang Cheng, Shifeng Qian, Xiaotian Wang

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PuTMO3 systems crystal structures prediction and stability analysis based on first principles by Zexin Jiang, Jintao Wang, Yilin Fang, Tao Wang, Rui Zhou, Wenli Yu, Rusong Li, Ning Gao

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Quantum metric nonlinear spin-orbit torque enhanced by topological bands by Xukun Feng, Weikang Wu, Hui Wang, Weibo Gao, Lay Kee Ang, Y.X. Zhao, Cong Xiao, Shengyuan A. Yang

Subjects: “…First-principles calculations…”
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Surface crystal-orientation-dependent second-order nonlinear optical properties of cubic boron arsenide (c-BAs) by Lipeng Zhu, Yachao Ma, Chuyi Zhou, Tanwen Lai, Aochi Jia, Yipeng Zheng, Kaili Ren, Dongdong Han, Jun Dong, Ze Xue, Yani Ren, Qiyi Zhao, Chuan He, Jiming Zheng

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A novel hexagonal PtPS monolayer for high anisotropic carrier mobility and potential for photocatalytic water splitting with pronounced optical absorption by Chunying Pu, Pan Zhang, Linxuan Chen, Xindong Pan, Dawei Zhou

Subjects: “…First principles…”
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Bond Behavior and Interaction Mechanism Between Metal Ce-Fe by Kai ZHANG, Chang-shui WANG

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Exploring New Nitrogen-Rich Compounds: Hybrid First-Principle Calculations and Machine-Learning Algorithms by Hang Zhou, Jie Wu, Jiangtao Yang, Qingyang Fan

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First-principles Calculation and Analysis of Piezoelectric Properties of Sn-doped Barium Titanate Ceramics by WANG Wanru, LI Caixia, MA Xiaoxuan, LI Chenglong, JI Nan, LI Tianqi

Subjects: “…first-principles…”
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Atomic determination of the energetics and configurations of N-Cr/Cr-N-C-O and N-Cr/Ni-vacancy complexes in austenitic Fe alloys by Guofeng Li, Pengbo Zhang, Haichuan Ji, Mingliang Wei, Tingting Zou, Yichao Wang

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