共搜索到10612条信息,每页显示10条信息,共1062页。用时:0小时0分0秒447毫秒
原理; 掺杂; 光学属性; 密度泛函理论; zinc oxide; first principles; doped; optical properties,density function theory (DFT); [全文内容正在添加中] ......
研究[J]. 中国有色金属学报, 2010, 20(s1): 399-403.LOU Hu-bin, HU Qing-miao, YANG Rui. Effect of alloying on thermal expansion efficient of β titanium alloy: First principles study[J]. The Chinese Journal... in a generalized eigenvalue formalism[J]. Physical Review B, 1990, 41(11): 7892-7895. [12] SEGALL M D, LINDAN PHILIP J D, PROBERT M J, PICKARD C J, HASNIP P J, CLARK S J, PAYNE M C. First-principles......
; 文献标志码:A Effect of alloying on thermal expansion efficient of β titanium alloy: First principles study LUO Hu-bin, HU Qing-miao, YANG Rui (Shenyang National Laboratory for Materials Science, Institute of Metal Research, Chinese Academy of Sciences, Shenyang 110016, China) Abstract: Using the first principles method in combination with quasi-harmonic Debye model, the effects......
Jian-liang. First-principles calculations of electronic structures in Co doped 4H-SiC[J]. The Chinese Journal of Nonferrous Metals, 2017, 27(10): 2115-2119. [9] ZHANG Wei-ran, PETER K L, ZANG Yong..., 郑树凯, 刘 磊. Fe-S共掺杂锐钛矿相TiO2的第一性原理研究[J]. 中国有色金属学报, 2013, 23(3): 852-858. WU Guo-hao, ZHENG Shu-kai, LIU Lei. First-principles study on Fe-S co-doped anatase TiO2[J]. The Chinese Journal of Nonferrous......
Trans. Nonferrous Met. Soc. China 24(2014) 1853-1858 First principles calculation on ternary stannide phase narrow band gap semiconductor Na2MgSn Yi-fu WANG1, Qing-lin XIA2, Liu-xian PAN3, Yan YU2 1... phase Na2MgSn; first principles; electronic structures; chemical bonding; elastic properties; optical properties 1 Introduction In recent decades, a wide variety of alkali-metal stannides have been......
. First principles study on the electronic and optional properties of ZnO doped with rare earth[J]. Acta Physica Sinica, 2013, 62(4): 047101(1-6). [8] CHE P, MENG J, REN L R, LIN G. Fabrication... InSb[J]. J Infrared Millim Waves, 2012, 31(3): 231-234. [13] CLARK S J, SEGALL M D, PICKARD C J, HASNIP P J, PROBERT M J, REFSON K, PAYNE M C. First principles methods using CASTEP[J]. Z Kristallogr......
650093, China Received 27 May 2013; accepted 1 April 2014 Abstract: The adsorption of low-coverage of F and Cl adatoms on the Mg (0001) surface was investigated using first-principles calculations based.... The interaction between Cl and Mg atoms is weaker than the interaction between F and Mg. Key words: first principles; halogens; F; Cl; Mg (0001) surface; adsorption energy 1 Introduction As the lightest......
......
First Chinese Youth Symposium on Fatigue钟震晨摘 要:<正> The First Chinese Youth Symposiumon Fatigue was successfully held in the Insti-tute of Metal Research,Academia Sinica,on May 14-16,1992.The symposium wassponsored by the State Key Laboratory forFatigue and Fracture of Materials(SKLFFM).74 young participants from all关键词:......
and Pb sulfides[J]. Physics and Chemistry of Minerals, 2005, 32: 255-268. [3] MARTIN R, BECKER U. First-principles calculations of the thermodynamic mixing properties of arsenic incorporation.... Study of optical properties and electronic structure of V in ZnS by first principles[J]. Chinese Journal of High Pressure Physics, 2006, 20(1): 56-59. [6] 肖 奇, 邱冠周, 胡岳华. 黄铁矿机械化学的计算模拟(Ⅰ): 晶格畸变与化学反应活性......