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Mottness Collapse in 1 T ? TaS 2 ? x Se x Transition-Metal Dichalcogenide: An Interplay between Localized and Itinerant Orbitals

机译:掩体崩溃1吨? TAS 2? X SE X过渡金属二均甲基化物:局部和腾注轨道之间的相互作用

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The layered transition-metal dichalcogenide 1 T ? TaS 2 has been recently found to undergo a Mott-insulator-to-superconductor transition induced by high pressure, charge doping, or isovalent substitution. By combining scanning tunneling microscopy measurements and first-principles calculations, we investigate the atomic scale electronic structure of the 1 T ? TaS 2 Mott insulator and its evolution to the metallic state upon isovalent substitution of S with Se. We identify two distinct types of orbital textures—one localized and the other extended—and demonstrate that the interplay between them is the key factor that determines the electronic structure. In particular, we show that the continuous evolution of the charge gap visualized by scanning tunneling microscopy is due to the immersion of the localized-orbital-induced Hubbard bands into the extended-orbital-spanned Fermi sea, featuring a unique evolution from a Mott gap to a charge-transfer gap. This new mechanism of Mottness collapse revealed here suggests an interesting route for creating novel electronic states and designing future electronic devices.
机译:层状过渡金属二均致原叶酸1 T?最近发现TAS 2经历高压,电荷掺杂或不一致取代的味道绝缘体 - 超导体过渡。通过组合扫描隧道显微镜测量和第一原理计算,我们研究了1 T的原子尺度电子结构? TAS 2 MOTT绝缘体及其对金属状态的进化,以便在SE中取代时。我们识别两个不同类型的轨道纹理 - 一个本地化,另一类伸展的轨道纹理,并证明它们之间的相互作用是确定电子结构的关键因素。特别地,我们表明,通过扫描隧道显微镜可视化的电荷间隙的连续演变是由于局部轨道诱导的哈伯德乐队浸入到延伸的轨道跨越的费米海中,其具有来自莫特差距的独特演变到电荷转移差距。这里揭示了新的掩体崩溃机制,旨在创建新型电子国家和设计未来电子设备的有趣路线。

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