Effect of monolayer registration on the band structure of FeSe/SrTiO<sub>3</sub>
ORAL
Abstract
Interface and surface phenomena are intrinsically linked in bulk-2D heterostructures such as monolayer FeSe / SrTiO3. The registration of the two-dimensional film with respect to the substrate is consequently no less important to the properties of the system than the presence of defects and/or impurities at the interface. We present density functional theory calculations in which we calculate the energies and electronic structures of FeSe / SrTiO3 heterostructures with different sources of electron doping and exhibiting different registrations of the FeSe monolayer. We find that the most stable registration corresponds to that which has been observed in superconducting FeSe / SrTiO3 samples, and in this configuration the unfolded band structure of the system is consistent with experimental ARPES data, namely the disruption and near-removal of the Γ-centered hole pocket.
*A.R.K. and H.S. were supported by the NSF EPSCoR RII Track 4 fellowship (Award no. 2032810). H.S. wishes to also acknowledge support through the Francis Marion University Summer Research Stipend. Part of this research was conducted at the Center for Nanophase Materials Sciences, which is a DOE Office of Science User Facility (T.B.). Calculations were performed at the Compute and Data Environment for Science (CADES) at Oak Ridge National Laboratory. This research also used resources of the National Energy Research Scientific Computing Center (NERSC), a U.S. Department of Energy Office of Science User Facility operated under Contract No. DE-AC02-05CH11231 and of the FMU Patriot II Supercomputing Cluster.
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Publication:A.R. Kellerhouse, T. Berlijn, and H. Sims, "Effect of monolayer registration on the band structure of FeSe/SrTiO3.'' Revising and planning to resubmit to Physical Review B
