钙钛矿结构氧化物异质界面新奇量子态的机理研究

项目名称： 钙钛矿结构氧化物异质界面新奇量子态的机理研究

项目编号： No.11347022

项目类型： 专项基金项目

立项/批准年度： 2014

项目学科： 数理科学和化学

项目作者： 唐黎明

作者单位： 湖南大学

项目金额： 20万元

中文摘要： 异质界面是指两种不同材料之间的分界面。由于对称性破缺，界面能够呈现与本体明显不同的新奇量子态和特殊的物理化学性质。钙钛矿氧化物异质界面的研究已经成为当前凝聚态理论研究的重要方向。本项目拟通过选择一些有代表性的氧化物异质界面开展细致探讨，揭示异质界面诱导量子态和量子过程的基本规律。主要是在理论上（第一性原理计算结合非平衡格林函数）研究钙钛矿氧化物异质界面处的电子结构以及电荷、轨道、自旋和晶格的耦合规律，预测氧化物异质界面诱导的不同于本体的新奇量子态；通过改变界面结构及成分、外场和化学修饰等来实现对新奇量子效应的调控。总之，我们希望从理论上揭示钙钛矿氧化物异质界面新奇量子现象的产生机理。

中文关键词： 钙钛矿氧化物异质界面；第一性原理计算；电子结构；非对称电导；磁性

英文摘要： Heterogeneous interface is the interface between two different materials. Because of the broken symmetry, interface is obviously different from ontology of novel quantum state and the special physical and chemical properties. Perovskite oxide heterogeneous interface has become the important of condensed matter theory research. The project focus on choosing some typical oxide heterogeneous interface for detailed discussion, revealing the induced quantum state and the basic laws of the quantum process by the heterogeneous interface. Mainly study on the electronic structure of the perovskite oxide heterogeneous interface and the charge, orbital, spin and lattice coupling rule, predicting oxide heterogeneous interface induced by the difference between ontology of novel quantum state. To achieve control of novel quantum effects, we try to change the interface structure and composition, field and chemical modification. In a word, we hope to reveal mechanism of novel quantum phenomena of perovskite oxide heterogeneous interface.

英文关键词： perovskite-oxide heterointerface；first-principle calculation；electrionic structure；asymmetrical conductivity；magnetism