Electronic and magnetic properties of the NdNiO$_2$/SrTiO$_3$ thin films

TL;DR

This study uses density functional theory to analyze how Sr doping and surface capping influence the electronic and magnetic properties of NdNiO$_2$ thin films, revealing significant differences from bulk behavior.

Contribution

It provides a systematic DFT-based analysis of the effects of Sr doping and surface capping on NdNiO$_2$ thin films' electronic and magnetic properties, highlighting surface and interface influences.

Findings

Significant changes in electronic structure compared to bulk NdNiO$_2$

Surface capping with SrTiO$_3$ alters magnetic properties

Sr doping impacts the density of states and band structure

Abstract

The hole-doped NdNiO$_2$ layer deposited on the SrTiO$_{3}$ surface exhibits unconventional superconductivity. Here, we present a systematic study of the electronic and magnetic properties of the NdNiO$_2$ superconductor using the density functional theory (DFT). The strong local Coulomb interactions in the Ni($3d)$ and Nd($4f$) states are included within the DFT+$U$ method. The effect of Sr doping on the electronic band structure and density of states was studied for the NdNiO$_2$ thin films deposited on the SrTiO$_3$ (001) surface. The results obtained for the uncapped thin films were compared with the calculations for the NdNiO$_2$ films capped by the SrTiO$_3$ layer. We have found significant changes in the electronic structure and magnetic properties of the thin films compared to the bulk crystal.