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• Lithium-ion insertion kinetics of Na-doped Li₂TiSiO₅ as anode materials for lithium-ion batteries

  来源： 《JOURNAL OF MATERIALS SCIENCE TECHNOLOG2020年第22期》——Yueni Mei Yuyu Li Fuyun Li Yaqian Li Yingjun Jiang Xiwei Lan Songtao Guo Xianluo Hu

  the Li-ion diffusion kinetics. According to first-principles calculations, Na doping can tune the band structure of Li2TiSiO5 from indirect to direct band, leading to improved electronic conductivity......

• 利用第一性原理对Au-Pd合金颜色的计算

  来源： 《黄金2010年第9期》——于万里 郁建元 田立倩 尹蓉

  利用第一性原理对Au-Pd合金颜色的计算于万里1,郁建元2,田立倩1,尹蓉3(1.河北省秦皇岛市燕山大学材料科学与工程学院2.唐山学院 环境与化学工程系3.广东省珠宝玉石及贵金属检测中心)摘 要:利用第一性原理计算了Au-Pd合金的颜色.构建了不同配比Au-Pd的晶体结构模型,采用BFGS算法对模型进行了结构优化.使用Materials Studio软件的CASTEP模块,计算了模型的反射率.利用CIELab色度空间参数,表征了Au-Pd合金的色度学参数L*,a*,b*,C*和h*.利用多项式对不同配比Au-P......

• DFT calculation on relaxation and electronic structure of sulfide minerals surfaces in presence of H₂O molecule

  来源： 《中南大学学报(英文版)2014年第10期》——CHEN Jian-hua(陈建华) LONG Xian-hao(龙贤灏) ZHAO Cui-hua(赵翠华) KANG Duan(康端) GUO Jin(郭进)

  of Materials Science and Technology, Guangxi University, Nanning 530004, China；4. College of Physics Science and Technology, Guangxi University, Nanning 530004, China)Abstract:First-principles calculations......

• MgH₂-Ti体系解氢能力的第一原理计算

  来源： 《中国有色金属学报2005年第9期》——周惦武 彭平 刘金水

  子结构 中图分类号: TG146.2 文献标识码: A First-principles calculation of dehydrogenating properties of MgH2-Ti systems ZHOU Dian-wu, PENG Ping, LIU Jin-shui (School of Materials Science and Engineering, Hunan University, Changsha 410082, China) Abstract: Using a first-principles plane-wave pseudopotential method, the energetics and electronic structure of (MgTi)H2 formed by titanium dissolving......

• Band gap calculation and photo catalytic activity of rare earths doped rutile TiO₂

  来源： 《Journal of Rare Earths2009年第3期》——边亮 宋绵新 周天亮 赵效勇

  was by using first-principles density functional theory(DFT) calculation. The band gap widths of RE doped rutile TiO2 were important factors for altering their absorbing wavelengths. The results show that RE......

• Carbon interstitial defects causing emission red shift in YAG:Ce phosphor:First-principles calculation

  来源： 《Journal of Rare Earths2018年第12期》——Yaling Zheng Weidong Zhuang Xianran Xing Ronghui Liu Yanfeng Li Yuanhong Liu Yunsheng Hu Xiaoxia Chen Lei Chen Xiaole Ma

  Carbon interstitial defects causing emission red shift in YAG:Ce phosphor:First-principles calculationYaling Zheng1,2,Weidong Zhuang1,Xianran Xing2,Ronghui Liu1,Yanfeng Li1,Yuanhong Liu1,Yunsheng... photolumincent properties.Here,through first-principles calculation,the effect of carbon interstitial defects on Y3 Al5 O12:Ce3+phosphor was investigated. It is found that the carbon interstitials tend to occupy......

• Structural and electronic properties of bastnaesite and implications for surface reactions in flotation

  来源： 《Journal of Rare Earths2020年第3期》——Shiming Cao Yijun Cao Zilong Ma Yinfei Liao Xiaolin Zhang

  and Technology摘 要:The structural and electronic properties of bastnaesite were studied by using the first-principles method based on the density functional theory(DFT).The geometry structure of bastnaesite was first optimized,and then the Mulliken populations,electron density and density of states were calculated and further analyzed in detail.The calculation......

• Electronic structures of new tunnel barrier spinel MgAl₂O₄:first-principles calculations

  来源： 《Rare Metals2012年第2期》——ZHANG Delin a , XU Xiaoguang a , WANG Wei b , ZHANG Xin a , YANG Hailing a , WU Yong a , MA Chuze a , and JIANG Yong a a State Key Laboratory for Advanced Metals and Materials, School of Materials Science and Engineering, University of Science and Technology Beijing, Beijing , China b Institute for Materials Research, Tohoku University, Sendai -, Japan

  Electronic structures of new tunnel barrier spinel MgAl2O4:first-principles calculationsZHANG Delin a , XU Xiaoguang a , WANG Wei b , ZHANG Xin a , YANG Hailing a , WU Yong a , MA Chuze a , and JIANG... using first-principles density functional theory calculations. Our results show that similar electronic structures are found for the MgAl 2 O 4 and MgO tunneling barriers. The calculated direct......

• Lithium intercalation mechanism for β-SnSb in Sn-Sb thin films

  来源： 《International Journal of Minerals Metallurgy and Materials2011年第2期》——Qiang Ru), Qin Tian), She-jun Hu), and Ling-zhi Zhao) ) Laboratory of Quantum Information Technology, School of Physics and Telecommunication Engineering, South China Normal University, Guangzhou , China ) Department of Chemistry, South China Normal University, Guangzhou , China

  ="ChDivSummary">Based on the first-principles plane wave pseudo-potential method, the electronic structure and electrochemical performance of LixSn4Sb4 (x=2, 4, 6, and 8) and LixSn12-xSb4 (x=9, 10, 11, and 12... cell due to the low lithium intercalation formation energy. It is found that lithium atoms first occupy the interstitial sites, and then Sn atoms at the lattice positions are replaced by excessive......

• Synthesis,characterization,and theoretical study of N,S-codoped nano-TiO₂ with photocatalytic activities

  来源： 《International Journal of Minerals Metallurgy and Materials2011年第5期》——Hong-tao Gao,),Yuan-yuan Liu),Cui-hong Ding),Dong-mei Dai),and Guang-jun Liu) ) State Key Laboratory of Crystal materials,Shandong University,Jinan ,China ) College of Chemistry and Molecular Engineering,Qingdao University of Science and Technology,Qingdao ,China ) Department of Chemistry and Chemical Engineering,Jining University,Qufu ,China

  of the samples were investigated on the degradation of methyl orange (MO).The effect of the dopants on the electronic structure of TiO2 was studied by the first-principles calculations based on the density......