First-Principles Study of Electronic Structure and Optical Properties of the $LaAlO_3/SrTiO_3$ Interfaces
Year: 2013
Author: M. J. Tang, S. Q. Yang, T. H. Liang, Q. X. Yang, K. Liu
Journal of Atomic and Molecular Sciences, Vol. 4 (2013), Iss. 3 : pp. 280–286
Abstract
The electronic structure and optical properties of the perovskite oxide $LaAlO_3,$ $SrTiO_3$ and $LaAlO_3 /SrTiO_3$ interfaces were studied by the density functional theory (DFT) based on First-principles plane wave pseudopotential method. The energy band structure analysis shows that the $(AlO_2)^-/(TiO_2)^0$ interface is insulating with the band gap being 1.888 eV, whereas the $(LaO)^+/(SrO)^0$ interface seems to be a semiconductor or semimetal with the band gap being 0.021 eV. Moreover, we have also investigated optical properties of the $LaAlO_3,$ $SrTiO_3$ and $LaAlO_3/SrTiO_3$ interfaces, the results indicate that the intensities of absorption, reflectivity, and energy loss spectra of $LaAlO_3$ and $SrTiO_3$ are higher than the corresponding intensities of the $LaAlO_3 /SrTiO_3$ interfaces.
You do not have full access to this article.
Already a Subscriber? Sign in as an individual or via your institution
Journal Article Details
Publisher Name: Global Science Press
Language: English
DOI: https://doi.org/10.4208/jams.091012.100312a
Journal of Atomic and Molecular Sciences, Vol. 4 (2013), Iss. 3 : pp. 280–286
Published online: 2013-01
AMS Subject Headings: Global Science Press
Copyright: COPYRIGHT: © Global Science Press
Pages: 7
Keywords: $LaAlO_3/SrTiO_3$ interface electronic structure optical properties first principles.