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arXiv 1306.0483cond-mat.mtrl-sci
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局域场效应对α- MoO3介电响应的各向异性影响

Strong anisotropic influence of local-field effects on the dielectric response of α-MoO3

Luc Lajaunie, Florent Boucher, Rémi Dessapt, Philippe Moreau

摘要:

在考虑局域场效应的无规相近似水平上,采用价电子能量损失谱和从头计算相结合的方法研究了α-MoO 3的介电性质.为了解释计算的介电特性,对实验光谱和计算光谱进行了细致的比较。得到了MoO_3沿三个轴向的介电函数,说明了LFE的重要性。特别是,考虑到LFE被证明是必不可少的适当描述的Mo-N2,3边缘的强度和位置,以及低能量部分的频谱。与介电响应函数相关的能量损失函数的详细研究还表明,α-MoO 3的能量损失函数的强各向异性是由LFE的各向异性影响驱动的。这些LFE显著地抑制ε2中的大峰,但仅沿[010]方向。由于在特定的k-点的轨道在这个过渡中所涉及的详细分析,这个峰值的起源不仅被证明,但电子密度的不均匀性和局域场效应的各向异性影响之间的连接也已经建立。更具体地说,这种各向异性是由一个强烈的不均匀的空状态的空间分布。这种空态的耗尽局限于末端氧周围,并加剧了电子的不均匀性。

英文摘要:

Dielectric properties of α-MoO3 are investigated by a combination of valence electron-energy loss spectroscopy and ab initio calculation at the random phase approximation level with the inclusion of local-field effects (LFE). A meticulous comparison between experimental and calculated spectra is performed in order to interpret calculated dielectric properties. The dielectric function of MoO3 has been obtained along the three axes and the importance of LFE has been shown. In particular, taking into account LFE is shown to be essential to describe properly the intensity and position of the Mo-N2,3 edges as well as the low energy part of the spectrum. A detailed study of the energy-loss function in connection with the dielectric response function also shows that the strong anisotropy of the energy-loss function of α-MoO3 is driven by an anisotropic influence of LFE. These LFE significantly dampen a large peak in ε2, but only along the [010] direction. Thanks to a detailed analysis at specific k-points of the orbitals involved in this transition, the origin of this peak has not only been evidenced but a connection between the inhomogeneity of the electron density and the anisotropic influence of local-field effects has also been established. More specifically, this anisotropy is governed by a strongly inhomogeneous spatial distribution of the empty states. This depletion of the empty states is localized around the terminal oxygens and accentuates the electron inhomogeneity.

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