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

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Thermodynamic modeling of the In-Sc and In-Y systems supported by first-principles calculations by Hu Z., Huang C., Tu J., Huang Y., Dong A.

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Thermal Methanol Synthesis from CO2 Using Cu/ZnO Catalysts: Insights from First‐Principles Calculations by Cong Xi, Yixin Nie, Hongjuan Wang, Cunku Dong, Jiuhui Han, Xi‐Wen Du

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Rare earth alloying in Cu enhances the C/Cu interfacial wettability for long-lasting copper-based electrical contacts by Bingtian Li, Zhenjie Guan, Yang Li, Ziyao Chen, Weijian Li, Liang Zhen, Wenzhu Shao

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First-principles based data-driven strain engineering for ferroelectrics via active machine learning: A nonlinear piezoelectric constitutive equation by Susumu MINAMI, Yasuaki MARUYAMA, Yoshimasa ABE, Tomohiro NAKAYAMA, Takahiro SHIMADA

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Flat-band based high-temperature ferromagnetic semiconducting state in the graphitic C4N3 monolayer by Chaoyu He, Yujie Liao, Tao Ouyang, Huimin Zhang, Hongjun Xiang, Jianxin Zhong

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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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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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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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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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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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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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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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Stability criteria of Aluminum lattice from first-principles by Lin Zhang, Tianle Wang, Feng Liu

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Vacancy modulation dramatically enhances the thermoelectric performance of InTe single crystal by Jianghe Feng, Peijian Lin, Binbin Jiang, Jianmin Yang, Mingyuan Hu, Abid Ahmad, Lin Xie, Jiaqing He

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Theoretical study of Ti and Cr as candidate assisted metals for mechanical exfoliation of monolayer transition metal dichalcogenides by Guoliang Liu

Subjects: “…First-principles calculations…”
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First-principles investigation on the brittleness mechanism of TiAl alloys and the effect of doping by Zewen Zhang, Qinghua Song, Yapeng Li, Kunyu Li, Jing Qin, Zhanqiang Liu

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