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d2,8电子体系共价效应对光谱的影响 总被引:1,自引:0,他引:1
在含过渡金属离子的半磁半导体的光学和磁学性质研究中,由于体系的共价性较强,d轨道不再是纯d轨道,而是混合轨道t2g或eg。相应地,需要引入两个共价因子Nt和Ne。建立在混合轨道上的含有共价因子的能量矩阵称为广义能量矩阵。建立了d2,8电子体系的(45×45)阶广义能量矩阵。在广义能量矩阵中,拉卡(Racah)参量A不再是相加常量,同时,d8电子体系不能简单地视为互补的d2空穴体系,因为它们的能量矩阵形式不同。Nt和Ne虽然是属于两个不同轨道的不同的共价因子,但在数值上不能有大的差别,因为考虑进共价效应后,拉卡静电参量A对能级计算有极大的影响。这意味着在通常的光谱拟合中所采用的BCΔ方案是好的近似。以上结论被应用于ZnS∶Ni2 的d-d跃迁谱,计算结果与实验符合。 相似文献
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Micromagnetic simulation of Sm–Co/α-Fe/Sm–Co trilayers with various angles between easy axes and the film plane 下载免费PDF全文
Hysteresis loops and energy products have been calculated systematically by a three-dimensional(3D) software OOMMF for Sm–Co/α-Fe/Sm–Co trilayers with various thicknesses and β, where β is the angle between the easy axis and the field applied perpendicular to the film plane. It is found that trilayers with a perpendicular anisotropy possess considerably larger coercivities and smaller remanences and energy products compared with those with an in-plane anisotropy.Increase of β leads to a fast decrease of the maximum energy product as well as the drop of both remanence and coercivity. Such a drop is much faster than that in the single-phased hard material, which can explain the significant discrepancy between the experiment and the theoretical energy products. Some modeling techniques have been utilized with spin check procedures performed, which yield results in good agreement with the one-dimensional(1D) analytical and experimental data, justifying our calculations. Further, the calculated nucleation fields according to the 3D calculations are larger than those based on the 1D model, whereas the corresponding coercivity is smaller, leading to more square hysteresis loops and better agreement between experimental data and the theory. 相似文献
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重金属离子污染问题一直备受关注。开发利用多孔材料吸附去除水中重金属离子一直是材料、环境等相关学科领域的研究热点之一。金属有机框架材料(metal-organic frameworks,MOFs)是一类新型的多孔材料,具有结构多样、比表面积大、孔径可调、孔表面特征易设计调控等特点,在气体分离、催化、传感等领域表现出极大的应用潜力。近年来,高稳定MOF材料的构筑取得了许多重大突破,大量研究工作探索了这类材料在水中的应用,包括水中重金属离子的吸附去除。Cr (Ⅵ)离子是一类毒性大、分布广的重金属离子,不同条件下存在形态多样,其吸附去除研究具有理论和实际意义。本文主要综述了近年来利用MOF材料吸附去除水中Cr (Ⅵ)离子的研究工作,并将这些材料归属为:(1)高稳定的锆基MOF、(2)阳离子框架型MOF、(3)后修饰的MOF及(4) MOF基复合材料4类;也对这些材料的Cr (Ⅵ)离子吸附机理、吸附量、材料再生性等进行了概括;最后分析了MOF材料在重金属离子吸附去除实际应用上存在的问题并展望了今后的重点研究方向。 相似文献
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作为一类新型多孔材料,金属有机骨架(MOFs)常被开发作为荧光传感器用来监测水中的污染物,开发稳定且易制备的MOFs材料实现选择性检测有毒的Fe3+仍具有较高挑战。本工作中,我们报道一例水稳定的二重穿插In(Ⅲ)基MOF:(NH2Me2)[In (fdc)2]·2H2O (BUT-205,BUT代表北京工业大学,H2fdc=呋喃-2,5-二羧酸)。BUT-205的构筑采用生物质衍生配体,其结构通过单晶X射线衍射确立。这个材料可作为高效的水相Fe3+离子传感器,具有高的灵敏度和选择性。检测限达到1.3 μmol·L-1,低于美国环保局规定的饮用水中安全标准(15.7 μmol·L-1),并且该传感材料可以回收利用至少4次。 相似文献
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The hysteresis loops as well as the spin distributions of Sm–Co/α-Fe bilayers have been investigated by both threedimensional(3D) and one-dimensional(1D) micromagnetic calculations, focusing on the effect of the interface exchange coupling under various soft layer thicknesses t~s. The exchange coupling coefficient Ahsbetween the hard and soft layers varies from 1.8 × 10~(-6)erg/cm to 0.45 × 10~(-6)erg/cm, while the soft layer thickness increases from 2 nm to 10 nm. As the exchange coupling decreases, the squareness of the loop gradually deteriorates, both pinning and coercive fields rise up monotonically, and the nucleation field goes down. On the other hand, an increment of the soft layer thickness leads to a significant drop of the nucleation field, the deterioration of the hysteresis loop squareness, and an increase of the remanence. The simulated loops based on the 3D and 1D methods are consistent with each other and in good agreement with the measured loops for Sm–Co/α-Fe multilayers. 相似文献
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基于半自洽场d轨道理论和完全对角化方法,从杂质局部结构统一解释了CaF2:Co2+的光谱和顺磁 g 因子. 杂质局部结构存在塌缩效应,但仍保持八配位立方对称. 在此基础上,用微扰法和完全对角化方法讨论了g因子对晶场参量Dq的依赖关系. Macfarlane的 g 因子三阶微扰公式是好的近似公式,但随着Dq的减小,其有效性变差. 最后,文章讨论了基于完全对角化和自旋哈密顿理论的 g 因子公式的适用性,及其在轨道简并情况下的困难. 相似文献
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