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Interface formation energy,bonding,energy band alignment in α-NaYF4 related core shell models:For future multi-layer core shell luminescence materials黄勃龙1,董浩2,Wong Ka-Leung3,孙聆东2,严纯华21. Department... system had an evident contribution from the charge transfer of interface with related to two factors:(1) band offsets and(2) binding energy area density. These two variables were determined by material......
Interface formation energy,bonding,energy band alignment in α-NaYF4 related core shell models:For future multi-layer core shell luminescence materials黄勃龙1,董浩2,Wong Ka-Leung3,孙聆东2,严纯华21. Department... system had an evident contribution from the charge transfer of interface with related to two factors:(1) band offsets and(2) binding energy area density. These two variables were determined by material......
Cr掺杂AlN半导体电磁性质的第一性原理研究 樊玉勤1,王连轩1,王新强1,胡凯燕1 (1.重庆大学数理学院物理系,重庆,400030) 摘要:基于密度泛函理论(DFT)的第一性原理方法,在广义梯度近似(GGA)下分别计算了无掺杂和掺杂过渡金属Cr原子的AlN半导体的电磁性质,结果表明,掺杂后AlN由半导体转变为半金属,并具有较宽的半金属能隙.当掺杂浓度为25%,12.5%,5.6%时,半金属能隙分别为0.8eV,1.1eV,1.2eV.以掺杂浓度为12.5%的Cr-AlN(2×2×1)为例,详细分析了其能带结构,态密度分布和电子布居数以及磁矩等. 关键词:AlN; 电磁性质; 能带结构; 态密度; AlN; electromagnetic properties; band structure; density of states; [全文内容正在添加中] ......
; nanoindentation; loading rate; inhomogeneous creep; shear band 1 Introduction Since bulk metallic glasses (BMGs) exhibit extremely high strength and large elastic strain limit at room temperature... avalanches of STZs [33]. A number of STZs assembled cooperatively to form a shear band, in which the highly localized strain accumulated via sustained uniform shearing [34]. SONG et al [35......
Cosmochimica Acta, 2007, 71(24): 5985-6001. [18] Sugaa S, Tabiguchia M, Shina S, Sekia M, Shibuya S, Sato K, Yamaguchi T. Reflectance and UPS studies of band structures and final state interactions of low...) with implications for flotation[J]. The Chinese Journal of Nonferrous Metals, 2011, 21(4): 919-926. Effect of spatial structure on band structure and electronic properties of sulphide minerals CHEN Ye1, 2......
Experimental investigation of a Portevin-Le Chatelier band in Ni–Co-based superalloys in relation to γ’ precipitates at 500?CYanke Liu1,Yulong Cai1,Chenggang Tian2,Guoliang Zhang2,Guoming Han3,Shihua.... Furthermore, the localized deformation of the high γ’ content alloy was more severe than that of the low γ’ content alloy, and the band width was slightly larger.Moreover, for the first-time ever......
纤锌矿结构ZnO的准粒子能带结构 陈志高1,黄志高1,郑勇平1,卢宇1 (1.福建师范大学物理系,福州,350007) 摘要:理论上对ZnO能带的计算一般采用局域密度近似(LDA),而该方法得到的带隙结果却被严重的低估了.在本文中,我们在密度泛函理论的LDA近似的框架下,通过第一性原理GW近似(GWA)对ZnO的能带进行了修正.在LDA和GWA计算中,将Zn3d电子作为价电子,LDA结果表明ZnO是一种直接带隙半导体,同时讨论了LDA和GWA计算得到的能带之间的差异. 关键词:ZnO; 准粒子能带结构; GW; 第一性原理; ZnO; Quasiparticle band structures; GW; first-principle; [全文内容正在添加中] ......
in the range of 200-300 K for all samples, and the minimum activation energy is 0.034 eV with x=0.09. Both average transmittance and optical band gap of CuCr1-xMgxO2 films decrease with the increase of Mg concentration. Key words: CuCrO2 film; CuCr1-xMgxO2 films; optical property; optical band gap; room temperature conductivity; activation energy ......
