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应用第一性原理系统地研究了不同端面Si2CN4(010)模型的表面特性.通过3种可能表面模型解离能的比较,表明位于SiN层内的Si—NⅡ 键结合最强,而与碳二亚胺链状结构相连的Si—NⅠ 键结合最弱,因此易于形成以Si/NⅠ 键为端面的表面.文中还研究了弛豫前后表面的原子结构和电子特性,表面的NⅠ 原子容易形成新键,这是由于不饱和的NⅠ 原子在费米能级处有较高的态密度,电子结构不稳定,相反表面C原子状态较稳定,无明显的成键趋势.
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2CN4')" href="#">Si2CN4
表面
原子结构
电子结构 相似文献
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Influence of Interface Structure of Co/Cu (100) Superlattices on Electronic Structure and Giant Magnetoresistance 下载免费PDF全文
Electronic structures and magnetoresistance (MR) of Co3 Cu5 and Co3 Cur models as well as their interface atom exchange models Co2 CuCoCu4 and Co2 CuCoCu6 are investigated by the tlrst-principles pseudopotential planewave method based on density functional theory. Charge transfer, magnetic moment, density of states, spin asymmetry factor, and MR ratio are discussed. The results show that the values of charge transfer and spin asymmetry factor at the Fermi level of Co layers are closely related to the neighbouring background of the Co layer. The Co layer with two sides adjacent to the Cu layer would transfer more charge to the Cu layer than other neighbouring background and have the largest spin asymmetry factor at the Fermi level. The Co layer with two neighbouring Co layers (interior Co) would gain a little charge and have the smallest spin asymmetry factor at the Fermi level. Two-current model is used to evaluate the MR ratio of Co2CuCoCu4 (Co2CuCoCu6) to be larger than that of Co3 Cu5 (Co3 CUT), which can be explained by the charge transfer and spin asymmetry factor. 相似文献
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