The role of boundary conditions in tuning the electronic properties of the (001) LaAlO3/SrTiO3 interface

Xue, Y. B.1,2; Shan, Y. Y.1; Xu, H.1

2018-06-15

10.1016/j.commatsci.2018.03.044

COMPUTATIONAL MATERIALS SCIENCE   影响因子和分区

0927-0256

1879-0801

First-principles calculations were performed to investigate the influence of different boundary conditions on the two-dimensional electron gas (2-DEG) at the (0 0 1) LaAlO3/SrTiO3 (LAO/STO) interface. It was found that the LAO film can be polar or nonpolar, depending on the boundary conditions. When the LAO film is nonpolar, there always exist metallic states at the interface. A better confinement of 2-DEG and higher carrier density were revealed at the nonpolar LAO/STO interface. Moreover, the effect of surface reconstructions on the redistribution of 2-DEG was also discussed. Our findings provide an in-depth understanding of the origin of 2-DEG and also offer new opportunities to tailor the low-dimensional charge states by the atomic manipulation of the boundary conditions as well as the film thickness.

Oxide interface Boundary conditions Two-dimensional electron gas Conductivity Surface reconstruction

SCI ; EI

英语

第一 ; 通讯

Basic Research Program of Science, Technology and Innovation Commission of Shenzhen Municipality[JCYJ20160531190054083]

Materials Science

Materials Science, Multidisciplinary

WOS:000430447800040

ELSEVIER SCIENCE BV

20181304963763

Boundary conditions ; Calculations ; Electric conductivity ; Electron gas ; Electronic properties ; Interface states ; Phase interfaces ; Surface reconstruction

Electricity: Basic Concepts and Phenomena:701.1 ; Physical Chemistry:801.4 ; Mathematics:921 ; Classical Physics; Quantum Theory; Relativity:931 ; High Energy Physics; Nuclear Physics; Plasma Physics:932

MATERIALS SCIENCE

Web of Science

1.Southern Univ Sci & Technol, Dept Phys, Shenzhen 518055, Peoples R China
2.Wuhan Univ, Sch Phys & Technol, Wuhan 430072, Hubei, Peoples R China

Xue, Y. B.,Shan, Y. Y.,Xu, H.. The role of boundary conditions in tuning the electronic properties of the (001) LaAlO3/SrTiO3 interface[J]. COMPUTATIONAL MATERIALS SCIENCE,2018,149:354-359.

Xue, Y. B.,Shan, Y. Y.,&Xu, H..(2018).The role of boundary conditions in tuning the electronic properties of the (001) LaAlO3/SrTiO3 interface.COMPUTATIONAL MATERIALS SCIENCE,149,354-359.

Xue, Y. B.,et al."The role of boundary conditions in tuning the electronic properties of the (001) LaAlO3/SrTiO3 interface".COMPUTATIONAL MATERIALS SCIENCE 149(2018):354-359.