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首页> 外文期刊>Physical Review X >Pressure-Induced Site-Selective Mott Insulator-Metal Transition in Fe 2 O 3
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Pressure-Induced Site-Selective Mott Insulator-Metal Transition in Fe 2 O 3

机译：Fe 2 O 3的压力诱导的位点选择性Mott绝缘体 - 金属过渡

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We provide experimental and theoretical evidence for a pressure-induced Mott insulator-metal transition in Fe 2 O 3 characterized by site-selective delocalization of the electrons. Density functional plus dynamical mean-field theory ( DFT + DMFT ) calculations, along with M?ssbauer spectroscopy, x-ray diffraction, and?electrical transport measurements on Fe 2 O 3 up to 100?GPa, reveal this site-selective Mott transition?between 50 and 68?GPa, such that the metallization can be described by ( Fe 3 + HS VI ) 2 O 3 [ R 3 ˉ c structure ] → 50 GPa ( Fe 3 + HS VIII Fe VI M ) O 3 [ P 2 1 / n structure ] → 68 GPa ( Fe M VI ) 2 O 3 [ A b a 2 / P P v structure ] . Within the P 2 1 / n crystal structure, characterized by two distinct coordination sites (VI and VIII), we observe equal abundances of ferric ions ( Fe 3 + ) and ions having delocalized electrons ( Fe M ), and only at higher pressures is a fully metallic high-pressure structure obtained, all at room temperature. Thereby, the transition is characterized by delocalization/metallization of the 3 d electrons on half the Fe sites, with a site-dependent collapse of local moments. Above approximately 50?GPa, Fe 2 O 3 is a strongly correlated metal with reduced electron mobility (large band renormalizations) of m * / m ～ 4 and 6 near the Fermi level. Importantly, upon decompression, we observe a site-selective (metallic) to conventional Mott insulator phase transition ( Fe 3 + HS VIII Fe VI M ) O 3 → 50 GPa ( Fe 3 + HS VIII Fe VI 3 + HS ) O 3 within the same P 2 1 / n structure, indicating a decoupling of the electronic and lattice degrees of freedom. Our results offer a model for understanding insulator-metal transitions in correlated electron materials, showing that the interplay of electronic correlations and crystal structure may result in rather complex behavior of the electronic and magnetic states of such compounds.
机译：我们为Fe 2 O 3中的压力诱导的Mott绝缘剂 - 金属转变提供了实验和理论证据，其特征在于电子选择性临床化。密度函数加上动力学平均场理论（DFT + DMFT）计算，以及M？Ssbauer光谱，X射线衍射和X射线衍射和ΔFe2 O 3的电气传输测量，揭示了该站点选择的Mott转换？50和68？GPA，使得金属化可以通过（Fe 3 + HS VI）2 O 3 [R 3℃结构]→50GPa（Fe 3 + Hs VIII Fe Fe vi m）O 3 [p 2 1 / N结构]→68 GPA（Fe M VI）2 O 3 [BA 2 / PP V结构]。在P 2 1 / N晶体结构中，其特征在于两个不同的协调位点（VI和VIII），我们观察具有分层电子（Fe M）的异构离子（Fe 3 +）和离子的相等丰度，并且仅在更高的压力下获得的全金属高压结构，全部在室温下。由此，转变的特征在于，在FE站点的一半左右的3d电子的分层/金属化，具有局部时刻的位点依赖性塌陷。在大约50℃以上的GPA，Fe 2 O 3是强烈相关的金属，其在费丝水平附近的M * / m〜4和6的电子迁移率（大带重整化）。重要的是，在减压后，我们将在常规的Mott绝缘剂相转变（Fe 3 + HS VIII Fe Fe）O 3→50GPa（Fe 3 + HS VIII Fe Fe 5 + HS）O 3中观察到常规卷积绝缘剂相转变（Fe 3 + Hs VIII Fe Fe Fe 5 + HS）O 3的位点选择性（金属）相同的p 2 1 / n结构，表示电子和晶格自由度的去耦。我们的结果提供了一种理解相关电子材料中的绝缘金属过渡的模型，表明电子相关和晶体结构的相互作用可能导致这些化合物的电子和磁性态的相当复杂的行为。

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