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The origin of anisotropy and high density of states in the electronic structure of Cr2GeC by means of polarized soft X-ray spectroscopy and ab initio calculations

机译:Cr2GeC电子结构中各向异性的起源和高密度态的偏振软X射线光谱和从头算的方法

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摘要

The anisotropy in the electronic structure of the inherently nanolaminated ternary phase Cr2GeC is investigated by bulk-sensitive and element selective soft x-ray absorption/emission spectroscopy. The angle-resolved absorption/emission measurements reveal differences between the in-plane and out-of-plane bonding at the (0001) interfaces of Cr2GeC. The Cr L 2, 3, C K, and Ge M 1, M 2, 3 emission spectra are interpreted with first-principles density-functional theory (DFT) including core-to-valence dipole transition matrix elements. For the Ge 4s states, the x-ray emission measurements reveal two orders of magnitude higher intensity at the Fermi level than DFT within the General Gradient Approximation (GGA) predicts. We provide direct evidence of anisotropy in the electronic structure and the orbital occupation that should affect the thermal expansion coefficient and transport properties. As shown in this work, hybridization and redistribution of intensity from the shallow 3d core levels to the 4s valence band explain the large Ge density of states at the Fermi level.
机译:通过体敏和元素选择性软X射线吸收/发射光谱研究了固有纳米叠层三元相Cr2GeC的电子结构中的各向异性。角度分辨吸收/发射测量结果揭示了Cr2GeC的(0001)界面处的面内和面外键合之间的差异。 Cr L 2,3,C K和Ge M 1,M 2,3发射光谱用包含核-价偶极跃迁矩阵元素的第一原理密度泛函理论(DFT)进行解释。对于Ge 4s态,在通用梯度近似(GGA)预测中,X射线发射测量显示费米能级的强度比DFT高两个数量级。我们提供了电子结构和轨道占据中各向异性的直接证据,该各向异性会影响热膨胀系数和传输性质。如这项工作所示,强度的混合和从浅3d核心能级到4s价带的重新分布解释了费米能级的大Ge密度。

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