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

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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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The Effect of Mn³⁺ Substitution on the Electric Field Gradient in a HoFe_1−<i>x</i>Mn_<i>x</i>O₃ (<i>x</i> = 0–0.7) System by Yuriy V. Knyazev, Maksim S. Pavlovskii, Timofei D. Balaev, Sergey V. Semenov, Stanislav A. Skorobogatov, Aleksey E. Sokolov, Denis M. Gokhfeld, Kirill A. Shaykhutdinov

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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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Heterogeneous nucleation mechanism of CaS and TiN on spinel combining DFT calculations and experiments by Shi Cheng, Tingping Hou, Yihang Zheng, Liling Yu, Tao Yu, Chaochao Yin, Serhii Yershov, Xianming Pan, Xiaojie Liu, Shue Hu, Kaiming Wu

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Low thermal expansion in conjunction with improved mechanical properties achieved in Mg-Gd solid solutions by Cuihong Wang, Zhihua Dong, Bin Jiang, Lei Wang, Zhiying Zheng, Ang Zhang, Jiangfeng Song, Dingfei Zhang, Levente Vitos

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The prediction of X2B6 monolayers with ultrahigh carrier mobility by Xiuzhi Du, Zhaoming Huang

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Effect of alloy element on hydrogen-induced grain boundary embrittlement in BCC iron by Feiyang Wang, Xinyuan Zhang, Chaolei Zhang, Xiaoye Zhou, Hong-Hui Wu, Linshuo Dong, Yuan Zhu, Shuize Wang, Junheng Gao, Haitao Zhao, Yuhe Huang, Hongzhou Lu, Aimin Guo, Xinping Mao

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First Principle Analysis on Elastic and Mechanical Behavior of High-Pressure Hexagonal MgZn₂ Phase by Chuncai Xiao, Baiyuan Yang, Zhangli Lai, Xianshi Zeng, Zhiquan Chen, Yunzhi Zhou, Donglan Wu

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First-Principle Calculations on O-Doped Hexagonal Boron Nitride (H-BN) for Carbon Dioxide (CO₂) Reduction into C1 Products by Guoliang Liu

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In-Silico Investigation of Photovoltaic Performance of MgXS3 (X = Ti and Zr) Chalcogenide Perovskites Compounds by M.A. Olopade, O.O. Oyebola, R.O. Balogun, A.D. Adewoyin, A.B. Adegboyega

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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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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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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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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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