标题：Stability and electronic structure studies of LaAlO3/SrTiO3(110) heterostructures
作者：Du, Yan-Ling ;Wang, Chun-Lei ;Li, Ji-Chao ;Xu, Pan-Pan ;Zhang, Xin-Hua ;Liu, Jian ;Su, Wen-Bin ;Mei, Liang-Mo
作者机构：[Du, Yan-Ling ;Wang, Chun-Lei ;Li, Ji-Chao ;Xu, Pan-Pan ;Zhang, Xin-Hua ;Liu, Jian ;Su, Wen-Bin ;Mei, Liang-Mo ] School of Physics, State Key Laborato 更多
来源：Chinese Physics B
摘要：The first-principles calculations are employed to investigate the stability, magnetic, and electrical properties of the oxide heterostructure of LaAlO3/SrTiO3(110). By comparing their interface energies, it is obtained that the buckled interface is more stable than the abrupt interface. This result is consistent with experimental observation. At the interface of LaAlO3/SrTiO3(110) heterostructure, the Ti - O octahedron distortions cause the Ti t2g orbitals to split into the two-fold degenerate dxz/dyzand nondegenerate dxyorbitals. The former has higher energy than the latter. The partly filled two-fold degenerate t2g orbitals are the origin of two-dimensional electron gas, which is confined at the interface. Lattice mismatch between LaAlO3and SrTiO3leads to ferroelectric-like lattice distortions at the interface, and this is the origin of spin-splitting of Ti 3d electrons. Hence the magnetism appears at the interface of LaAlO3/SrTiO3(110). © 2014 Chinese Physical Society and IOP Publishing Ltd.