Effects of NiAl on precipitation behavior and mechanical properties of M2C strengthened secondary hardening steel by Yangxin Wang, Aijun Li, Tong wang, Junjie Sheng, Xin Cao, Chundong Hu, Han Dong

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Modifikasi Sifat Elektronik Material Perovskit NaYTiO4 oleh Variasi Konsentrasi Dopan Lantanum dengan Metode Density Functional Theory by Wisanggeni Bayu Aji, Hari Sutrisno

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Microscopic and Spectroscopic Investigation of (AlxGa1–X)2O3 Films: Unraveling the Impact of Growth Orientation and Aluminum Content by Jith Sarker, Prachi Garg, Abrar Rauf, Ahsiur Rahman Nirjhar, Hsien‐Lien Huang, Menglin Zhu, A. F. M. Anhar Uddin Bhuiyan, Lingyu Meng, Hongping Zhao, Jinwoo Hwang, Eric Osei‐Agyemang, Saquib Ahmed, Baishakhi Mazumder

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Tuning structures and catalysis performance of two-dimensional covalent organic frameworks based on copper phthalocyanine building block and phenyl connector by Yuexing Zhang, Junhao Peng, Guangsong Zhang, Xingguo Zhang, Shuai Zhang, Qing Li, Guanfeng Tian, Xiaoli Wang, Ping Wu, Xue-Li Chen

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Promoted Formation of Photoactive α-Formamidinium Cesium Lead Triiodide Perovskite Crystals by Germanium Addition by Ayu Enomoto, Atsushi Suzuki, Takeo Oku, Haruto Shimada

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Two dimensional MoF3 and Janus Mo2F3X3(X = Cl, Br, I): intrinsic ferromagnetic semiconductor, large perpendicular magnetic anisotropy, and hole-induced room-temperature ferromagnet... by Chen Zhou, Wenhui Wan, Yanfeng Ge, Yong liu

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First-principles calculations on dislocations in MgO by Shin Kiyohara, Tomohito Tsuru, Yu Kumagai

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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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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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A Comprehensive Study on Physical Properties of Antiperovskite GeNCa3 by Selgin Al, Ahmet İyigör

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Effects of alloying elements on elastic properties of Al by first-principles calculations by Wang J., Du Y., Shang S.L., Liu Z.K., Li Y.

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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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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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Energetics and phase diagrams of Fe-Cr and Co-Cr systems from first principles by Vreštzál J., Houserová J., Šob M.

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A Prediction of All‐Inorganic Lead‐Free Halide Perovskites for Photovoltaic Application: Rb3Mo2Br9 and Rb3Mo2Cl9 by Xinxin Deng, Zhesi Zhang, Zili Zhang, Yunyi Wu, Hongzhou Song, Huanxin Li, Bingcheng Luo

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Thermodynamic assessment of the Pb-Sr system by Zhang H., Zhang C., Wang W.W., Du Y., Zhou P., Hu B., Liu Z., Wang J.C., Wang J.

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Accelerating spin Hall conductivity predictions via machine learning by Jinbin Zhao, Junwen Lai, Jiantao Wang, Yi‐Chi Zhang, Junlin Li, Xing‐Qiu Chen, Peitao Liu

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Thermodynamic modeling of the Sc-Zn system coupled with first-principles calculation by Tang C., Zhou P., Zhao D.D., Yuan X.M., Tang Y., Wang P.S., Hu B., Du Y., Xu H.H.

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An approach to determine enthalpies of formation for ternary compounds by Du Y., Wang J., Ouyang Y.F., Zhang L.J., Yuan Z.H., Liu S.H., Nash P.

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Two-Dimensional Ferroelectric Materials: From Prediction to Applications by Shujuan Jiang, Yongwei Wang, Guangping Zheng

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