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	Effects of oxygen concentration and irradiation defects on the oxidation corrosion of body-centered-cubic iron surfaces: A first-principles study 期刊论文 CHINESE PHYSICS B, 2022, 卷号: 31 作者: Ye, Zhiqiang; Lei, Yawei; Zhang, Jingdan; Zhang, Yange; Li, Xiangyan 收藏 \| 浏览/下载：18/0 \| 提交时间：2022/12/23 oxidation corrosion oxygen concentration irradiation defects bcc-Fe surfaces first-principles study
	First Principle Study on Effects of Al and Fe Doping on Properties of Cr20Ni80 Electrothermal Alloy 期刊论文 Cailiao Daobao/Materials Reports, 2022, 卷号: 36, 期号: 11 作者: Li, Yamin; Zhang, Yaoyao; Zhou, Shengrui; Liu, Hongjun 收藏 \| 浏览/下载：18/0 \| 提交时间：2022/07/20 Aluminum Binary alloys Binding energy Calculations Chromium alloys Iron alloys Al-doping Cr20ni80 electrothermal alloy Elastic properties Fe doping First principles First-principle study Formation heat Property Super cell Supercell model
	First-principles Study of Doped (Silicon, Germanium, Tin) Single-wall Carbon Nanotubes 期刊论文 Cailiao Daobao/Materials Reports, 2022, 卷号: 36, 期号: 9 作者: Lu, Xuefeng; Wang, Kuan; Cui, Zhihong 收藏 \| 浏览/下载：31/0 \| 提交时间：2022/06/20 Absorption spectroscopy Atoms Calculations Semiconductor doping Single-walled carbon nanotubes (SWCN) Solar cells Doped silicon Doped systems Electronic.structure First principles First-principle study Germanium tins Silicon germaniums (SiGe) Single Wall Single-wall carbon nanotube Sn-doped
	First-principles study of the impact of hydrogen on the adsorption properties of Ti-decorated graphdiyne storage methane 期刊论文 Chemical Physics Letters, 2022, 卷号: 790 作者: Zhao, Qiuyu; Chen, Yuhong; Xu, Wenhui; Ju, Jiaming; Zhao, Yingjie 收藏 \| 浏览/下载：17/0 \| 提交时间：2022/04/21 Adsorption Density functional theory Hydrogen storage Titanium compounds Adsorption capacities Adsorption properties CH 4 Density-functional-theory First principles First-principle study Graphdiyne Methane and hydrogen mixed storage Negative charge Ti-decorated
	First-principles study on the adsorption structure and electrical properties of P2S5-adsorbed Li2S(110) surface 期刊论文 Surface Science, 2021, 卷号: 710 作者: Zhao, Fenning; Xue, Hongtao; Wei, Chengdong; Li, Zhou; Tang, Fuling 收藏 \| 浏览/下载：4/0 \| 提交时间：2021/06/03 Calculations Cathodes Composite structures Electric conductivity Electronic properties Lithium batteries Lithium sulfur batteries Molecules Stability Adsorption energies Adsorption structures Electronic conductivity First-principles calculation First-principles study High electrical conductivity High performance composites Structural stabilities
	First-Principles Study of Electronic Properties of SnO2/CsPbI2Br Interface 期刊论文 JOURNAL OF ELECTRONIC MATERIALS, 2021, 卷号: 50, 期号: 4, 页码: - 作者: Hu, Wei; An, Junpeng; Si, Fengjuan; Xue, Hongtao; Tang, Fuling 收藏 \| 浏览/下载：7/0 \| 提交时间：2021/03/12 Binding energy Bromine compounds Calculations Chemical bonds Density functional theory Electronic properties Lattice mismatch Lattice theory Lead compounds Perovskite Perovskite solar cells Semiconductor quantum wells Doping modification First-principles calculation First-principles study Heterogeneous interfaces Interface control Interface orientation Microscopic properties Theoretical research
	Theoretical study impurities intermediate band material based on Sn heavily doped ZnO by first principles 期刊论文 Superlattices and Microstructures, 2020, 卷号: 145 作者: Yin, Jianbo; Lu, Xuefeng 收藏 \| 浏览/下载：2/0 \| 提交时间：2020/11/14 Band structure Electronic structure II-VI semiconductors Optical properties Oxide minerals Tin Zinc oxide Electrical conductivity Electronic structure and optical properties First principles Heavily doped Intermediate band materials Intermediate bands Sn doping Theoretical study
	Effect of Co-Doping on the Stability of γ'-Ni3Al: A First-Principles Study 期刊论文 Xiyou Jinshu Cailiao Yu Gongcheng/Rare Metal Materials and Engineering, 2020, 卷号: 49, 期号: 8, 页码: 2746-2753 作者: Li, Yamin; Chen, Yinping; Liu, Hongjun 收藏 \| 浏览/下载：17/0 \| 提交时间：2020/12/18 Atoms Charge transfer Chemical bonds Density functional theory Electronic density of states Electrons Fermi level Heat treatment Nickel compounds Stability Bonding characteristics Bonding electrons Density difference First-principles density functional theory First-principles study Formation enthalpy Orbital hybridization Plane-wave pseudopotential method
	First-Principles Study on Methane (CH4) Storage Properties of Graphdiyne 期刊论文 JOURNAL OF PHYSICAL CHEMISTRY C, 2020, 卷号: 124, 期号: 15, 页码: 8110-8118 作者: Xu, Wenhui; Chen, Yuhong; Song, Mingxia; Liu, Xiaocong; Zhao, Yingjie 收藏 \| 浏览/下载：8/0 \| 提交时间：2020/06/02 Adsorption Atoms Carbon Electrostatics Hydrocarbons Methane Molecules Pore structure Adsorption energies Adsorption properties Carbon allotropes Electroconductivity First-principles study Negatively charged Stable adsorption Storage properties
	Adsorption properties of formaldehyde on β12-borophene surfaces: A first-principles study 期刊论文 Chemical Physics Letters, 2020, 卷号: 739 作者: Liu, Xiaocong; Chen, Yuhong; Zhang, Meiling; Zhang, Cairong 收藏 \| 浏览/下载：4/0 \| 提交时间：2020/11/14 Calculations Density functional theory Formaldehyde Adsorption energies Adsorption properties Double sided First-principles density functional theory First-principles study HCHO Stable structures Storage capacity

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