Abstract
Infinite-layer nickelate thin films materialize an intriguing new platform for high-temperature unconventional superconductivity, with LaNiO2/SrTiO3 as reference setup. We discuss the relative stability of the elementary interfaces of this system and determine the corresponding electronic band structure. We find substantial changes compared to the bulk, in particular in relation to the 5d orbital contributions to the low-energy physics which can be totally replaced by purely Ni-3d flat bands. The d9 configuration characteristic of cuprates can thus be supplemented by an extra interfacial ingredient destabilizing the normal non-superconducting state in these heterostructures.
Highlights
5d orbital contributions to the low-energy physics which can be totally replaced by purely Ni-3d the author(s) and the title of the work, journal flat bands
We have performed a detailed analysis of the reference LaNiO2/SrTiO3 heterostructure
The fragile stability of the infinite-layer nickelates in the bulk is found to have a peculiar impact on the energetics of the elementary interfaces
Summary
We performed density functional theory (DFT) calculations to investigate the LaNiO2/SrTiO3 heterostructure. The c parameter and the internal atomic positions, in their turn, were optimized using a constrained variable-cell dynamics. In this way, we avoid the presence of the residual stresses that might falsify the relative stability of the different interfacial configurations. The corresponding chemical potentials are determined from analogous total energy calculations of equilibrium bulk structures using the same plane-wave cutoff and smearing, and a k-mesh equivalent to a cubic 6 × 6 × 6 one whenever possible. The electronic band structure was further computed using the full-potential linear augmented plane-wave (FLAPW) method as implemented in the WIEN2k package [21], with the LDA exchange-correlation functional [22, 23]. The integration over the Brillouin zone was performed using a 13 × 13 × 2 k-mesh for the self-consistent calculations, while a denser 36 × 36 × 6 k-mesh was used for the Fermi surface
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