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First-principles study on the electronic structure and optical properties of T12Cd2(SO4)3 and Rb2Cd2(SO4)3 下载免费PDF全文
With the help of ab initio full-potential linearized augmented plane wave (FPLAPW) method, calculating the electronic structure and linear optical properties is carried out for XCd2(SO4)3 (X =Tl, Rb). The results show that Tl2Cd2(SO4)3 (TlCdS) has a larger band gap than Rb2Cd2(SO4)3 (RbCdS) and the energy bands for RbCdS are more dispersive than those of TlCdS. From their partial densities of states (PDOS), we have observed that the hybridization between S ionic 2p and O atomic 2p orbitals forms SO4 ionic groups. The remarkable difference between RbCdS and TlCdS is, however, the degree of hybridization between cation (Tl and Rb) and its surrounding oxygen atoms. In the view of quantum chemistry, the strong p-d hybridization indicates the existence of their cation ionic bonds (Cd-O, Rb-O, and Tl-O). The calculations of TlCdS and RbCdS show their optical properties to be less anisotropic. Their anisotropies in the optical properties mainly occur in a low photon energy region of 5-16 eV. 相似文献
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Full potential linearized augmented plane wave (FPLAPW) method calculations are carried out for semiconducting orthorhombic BaSi2. The optical properties and the origin of the different optical transitions are investigated. Our calculated band gap of 1.0918eV is indirect, which is in good agreement with the experimental result. The bonds between Ba and Si are considered to be electrovalent bond. The anlsotropy in the imaginary part ε2(w) and real part εl(w) of the optical dielectric tensor are analysed. The contributions of various transition peaks are explained from the imagnary part of the dielectric function. 相似文献
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关于圆形和方形城市工作区道路交通面积的解析与比较 总被引:1,自引:1,他引:0
对于城市规划来讲,事先预测其工作区内所需道路面积,以尽量避免实际交通网络中发生拥挤阻塞,具有重要意义,在本文,我们通过考虑一个城市通勤高峰时期的车辆交通情况,并通过利用走行中的车辆占用道路面积这一概念,基于一个相对现实的模型,从理论上对圆形方形城市工作区推导了所需的道路面积,并将两者加以比较,以发现与其交通网络结构相关的工作区的相对有效形状。 相似文献
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第一性原理研究霰石的电子结构和光学性质 总被引:1,自引:0,他引:1
采用线性缀加平面波方法,研究了霰行的主要成分CaCO3的电子结构和线性光学特性,结果发现,霰石的主要成分CaCO3是一种具有直接带隙4.29119 eV的化合物,在这种化合物中,C原子的2s态和O原子的2s态杂化形成了阴离子[CO3]2-,并解释了介电函数虚部主要峰的形成原因,同时计算和研究了霰石的吸收系数、能量损失系数、折射系数和湮灭系数等光学性质. 相似文献
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