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• First-Principles Study on Hexagonal WO₃ for HCHO Gas Sensing Application

  来源： 《Acta Metallurgica Sinica2015年第6期》——Bo-Lin Tang Guo-Hua Jiang Wen-Xing Chen Jun-Min Wan

  First-Principles Study on Hexagonal WO3 for HCHO Gas Sensing ApplicationBo-Lin Tang1,2,Guo-Hua Jiang1,2,3,Wen-Xing Chen1,2,3,Jun-Min Wan1,21. Department of Materials Engineering, Zhejiang Sci-Tech University2. Key Laboratory of Advanced Textile Materials and Manufacturing Technology (ATMT), Ministry of Education3. National Engineering Laboratory for Textile Fiber Materials and Processing......

• First-principles Study on the Electronic Structure and Stability of Mo_2-xCr_xC

  来源： 《Journal Of Wuhan University Of Technology Materials Science Edition2009年第S1期》——汪向荣 闫牧夫

  First-principles Study on the Electronic Structure and Stability of Mo2-xCrxC汪向荣,闫牧夫School of Materials Science and Engineering,Harbin Institute of Technology摘 要:This paper deals with the electronic structure and stability of a series of carbides Mo2-xCrxC based on the pseudopotential plane-waves approach of density functional theory and using......

• First-principles Theoretical Study on Band of Strained Wurtzite Nb-doped ZnO

  来源： 《Journal Of Wuhan University Of Technology Materials Science Edition2015年第3期》——乔丽萍 CHAI Changchun YANG Yintang YU Xinhai SHI Chunlei

  First-principles Theoretical Study on Band of Strained Wurtzite Nb-doped ZnO乔丽萍1,2,CHAI Changchun2,YANG Yintang2,YU Xinhai2,SHI Chunlei22. Key Lab of Wide Band-Gap Semiconductor Materials and Devices... materials have been investigated using fi rst-principles calculations based on density functional theory. Firstly, the band gap increases gradually with increasing Nb contents in unstrained Nb-doped Zn O......

• First-principles Study of NiAl Alloyed with Rare Earth Element Ce

  来源： 《JOURNAL OF MATERIALS SCIENCE TECHNOLOG2011年第8期》——You Wang, Junqi He, Mufu Yan, Chonggui Li, Liang Wang and Ye Zhou Department of Materials Science, School of Materials Science and Engineering, Harbin Institute of Technology, Harbin , China

  First-principles Study of NiAl Alloyed with Rare Earth Element CeYou Wang, Junqi He, Mufu Yan, Chonggui Li, Liang Wang and Ye Zhou Department of Materials Science, School of Materials Science and Engineering, Harbin Institute of Technology, Harbin 150001, China摘 要:The structural, elastic, and electronic properties of NiAl alloyed with rare earth element......

• First-principles study of electronic structure and optical properties of Er:Lu₂O₃

  来源： 《JOURNAL OF RARE EARTHS2021年第4期》——Xian Zhang Honglei Zhao Sen Gao Qingfeng Zeng

  First-principles study of electronic structure and optical properties of Er:Lu2O3Xian Zhang1,Honglei Zhao1,Sen Gao1,Qingfeng Zeng21. School of Advanced Materials and Nanotechnology,Xidian University2... using first-principle calculations under the framework of density functional theory.Based on the experimental and calculated results,the structure of Lu2 O3 was established.The calculated results show......

• First-principles study on mechanical properties of LaMg₃ and LaCuMg₂

  来源： 《中南大学学报(英文版)2014年第6期》——WANG Ming-hui(王明辉) PAN Rong-kai(潘荣凯) LI Peng-bo(李鹏博) BIAN Nan(卞楠) TANG Bi-yu(唐壁玉) PENG Li-ming(彭立明) DING Wen-jiang(丁文江)

  First-principles study on mechanical properties of LaMg3 and LaCuMg2WANG Ming-hui(王明辉)1, PAN Rong-kai(潘荣凯)1, LI Peng-bo(李鹏博)1, BIAN Nan(卞楠)1, TANG Bi-yu(唐壁玉)1, 2, PENG Li-ming(彭立明)3, DING Wen-jiang... mechanism of the mechanical properties.Key words:first-principle calculations; elastic constant; ideal strength; mechanical properties; electronic structure......

• First-Principles Study of Phase Stability and Mechanical Property of Co_3(Al,W) Precipitates with Different Ratio of Al to W in Co Base Alloys

  来源： 《稀有金属材料与工程2009年增刊第3期》——Zhao L W Yao Q Sun J Su X M Yan Y

  First-Principles Study of Phase Stability and Mechanical Property of Co_3(Al,W) Precipitates with Different Ratio of Al to W in Co Base Alloys () 摘要:The energetics, electronic structure... cobalt matrix. 关键词:phase stability; mechanical property; first-principles; Co base alloy; [全文内容正在添加中] ......

• First-principles calculation of structural and thermodynamic properties of titanium boride

  来源： 《中南大学学报(英文版)2011年第6期》——李燕峰 徐慧 夏庆林 刘小良

  J. Cent. South Univ. Technol. (2011) 18: 1773-1779 DOI: 10.1007/s11771-011-0901-5   First-principles calculation of structural and thermodynamic properties of titanium boride LI Yan-feng(李燕峰)1... experimental error. References [1] HAN Yan-feng, DAI Yong-bing, SHU Da, WANG Jun, SUN Bao-de. First-principles study of TiB2(0001) surfaces [J]. Journal of Physics: Condensed Matter, 2006, 18(17......

• Co掺杂对Ni-Mn-Sn铁磁形状记忆合金 磁性质的影响

  来源： 《中国有色金属学报(英文版)2014年第4期》——曹伽牧 谭昌龙 田晓华 李钦赐 郭二军 王丽萍 曹一江

  was revealed by first-principles calculations. Large magnetization difference in Ni-Mn-Sn alloy obtained by addition of Co arises from enhancement of magnetization of austenite due to change of Mn-Mn.... The altered Mn 3d states due to Co substitution give rise to difference in magnetic properties. Key words: ferromagnetic shape memory alloys; Ni-Mn-Sn; first-principles calculation; magnetic properties 1......

• Electronic Structure and Transport Coefficients of the Thermoelectric Materials Bi₂Te₃ from First-principles Calculations

  来源： 《Journal Of Wuhan University Of Technology Materials Science Edition2017年第1期》——颜欣心 ZHENG Wenwen LIU Fengming 杨述华

  Electronic Structure and Transport Coefficients of the Thermoelectric Materials Bi2Te3 from First-principles Calculations颜欣心1,2,ZHENG Wenwen3,LIU Fengming4,杨述华11. Department of Orthopaedic Surgery.... School of Science, Hubei University of Technology摘 要:The electronic structures of bulk Bi2Te3 crystals were investigated by the first-principles......