标题：The effect of in-plane strain on the electronic properties of LaAlO3/SrTiO3 interface
作者：Du, Yanling;Wang, Chunlei;Li, Jichao;Zhang, Xinhua;Wang, Funing;Zhu, Yuanhu;Yin, Na;Mei, Liangmo
作者机构：Shandong Univ, Sch Phys, Jinan 250100, Peoples R China;Shandong Univ, Sch Phys, Jinan 250100, Peoples R China;Shandong Univ, Sch
来源：Computational Materials Science
关键词：In-plane strain;2DEG;LaAlO3/SrTiO3 interface
摘要：The density functional theory (DFT) calculations are employed to investigate the effect of in-plane strain on the lattice relaxation and electronic properties of LaAlO3/SrTiO3 interface. It is obtained that the in-plane strain influences the lattice relaxation obviously. The distortion of interfacial Ti-O octahedron is enhanced with the increasing of the in-plane compressive strain. The Ti 3d(xy) orbital at the interface is partly filled and it is the origin of the interfacial two-dimensional electron gas (2DEG). The in-plane strain can effectively modulate the carrier concentration and consequently the conductivity of the 2DEG formed at the interface. In-plane strain may reduce the carrier concentration significantly and induce a metal-insulator transition when the in-plane compressive (tensile) strain is added up to 4.98% (5.29%). (C) 2014 Elsevier B.V. All rights reserved.