Charge density distribution and optical response of the LaAlO3/SrTiO3 interface

TL;DR

This paper models the charge density, subband structure, and optical response of the LaAlO3/SrTiO3 interface using self-consistent calculations, revealing how polarization charge influences electronic and optical properties.

Contribution

It provides a detailed theoretical analysis of the electronic subbands and optical spectra at the LaAlO3/SrTiO3 interface, incorporating polarization effects and phonon interactions.

Findings

Majority of charge resides in xy-derived subbands near the interface.

Presence of xz/yz subbands depends on polarization charge magnitude.

Optical spectra feature a dip near the LO phonon and a higher energy peak.

Abstract

We present calculations of the charge density profile, subband occupancy and ellipsometry spectra of the electron gas at the LaAlO3/SrTiO3 interface. The calculations employ self-consistent Hartree and random phase approximations, a tight binding parametrization of the band structure and a model for the optical phonon of SrTiO3. The dependence of the spatial structure and occupancy of subbands on the magnitude of the polarization charge at the interface and the dielectric function is determined. The interface-confined subbands may be labelled by the symmetry (xy, xz, or yz) of the Ti d-orbitals from which they mainly derive. The xy-derived band nearest the interface contains the major proportion of the electronic charge, but a large number of more distant, slightly occupied xy-derived bands are also found. Depending on the magnitude of the polarization charge, zero, one, or two xz/yz derived subbands are found. When present, these xz/yz bands give the dominant contribution to the long-distance tail of the interface charge. The response to applied ac electric fields polarized parallel and perpendicular to the interface is calculated and the results are presented in terms of ellipsometry angles. Two features are found: a dip in the spectrum near the LO feature of the STO phonon and a peak at the higher energy. We show that the form and magnitude of the dip is related to the Drude response of carriers moving in the plane of the interface while the peak arises from the plasmon excitation of the xz and yz electrons. The relation of the features of the subband occupancies and the in-plane conductivities is given.