功能氧化物薄膜界面结构的理论探索  

Theoretical investigations on the interface structure of functional oxide thin films

作　　者：黄仁忠[1] 刘丽丽 魏媛媛 高天附[1] 封文江[1] 李雪 HUANG Renzhong;LIU Lili;WEI Yuanyuan;GAO Tianfu;FENG Wenjiang;LI Xue(College of Physical Science and Technology, Shenyang Normal University, Shenyang 110034, China;Hunnan First Junior Middle School, Shenyang 110000, China)

机构地区：[1]沈阳师范大学物理科学与技术学院,沈阳110034 [2]沈阳市浑南区第一初级中学,沈阳110000

出　　处：《沈阳师范大学学报（自然科学版）》2020年第6期481-485,共5页Journal of Shenyang Normal University:Natural Science Edition

基　　金：国家自然科学基金资助项目(G11674233)。

摘　　要：最新的电子结构计算和现代合成技术的融合在搜索和发现氧化物薄膜和异质结构的新功能中是不可缺少的。理论计算能在薄膜合成之前精确预测其结构和性能,从而指导科研人员寻找具有特定目标功能的氧化物材料。理论研究能分离和解耦实验中不可避免的同时出现的各种参数如外延应变、界面化学和缺陷分布的影响,它们能够提供对材料新性能的物理机制的理解。回顾了电子结构计算在预测和发现钙钛矿氧化物新材料界面结构及性能方面的最新进展,探讨了当前理论研究中存在的一些问题,期待这些问题的提出及解决能加深对界面诱导的材料性能的理解。The combination of electronic structure calculations and modern synthesis technology is indispensable in searching and discovering new functions of oxide films and heterostructures.Theoretical calculation can accurately predict the structures and properties of thin films before synthesis,thus guiding researchers to find oxide materials with new functions.Theoretical studies can separate and decouple the effects of various parameters,such as epitaxial strain,interfacial chemistry and defect distribution,which inevitably appear simultaneously in experiments.They can provide new physical understanding about new properties.In this paper,we review the recent progress of electronic structure calculations in predicting interface structures and properties of new perovskite oxides.We hope that the proposal and solution of these problems will deepen the understanding of new interface-induced properities of oxide materials.

关 键 词：钙钛矿氧化物 薄膜 电子结构计算 外延应变 

分 类 号：TM911[电气工程—电力电子与电力传动]