TY - JOUR
T1 - First-Principles Study of Electronic Structure and Optical Properties of the $LaAlO_3/SrTiO_3$ Interfaces
AU - Tang , M. J.
AU - Yang , S. Q.
AU - Liang , T. H.
AU - Yang , Q. X.
AU - Liu , K.
JO - Journal of Atomic and Molecular Sciences
VL - 3
SP - 280
EP - 286
PY - 2013
DA - 2013/04
SN - 4
DO - http://doi.org/10.4208/jams.091012.100312a
UR - https://global-sci.org/intro/article_detail/jams/8260.html
KW - $LaAlO_3/SrTiO_3$ interface, electronic structure, optical properties, first principles.
AB - <p style="text-align: justify;">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.</p>