Ab Initio Downfolding Based on the GW Approximation for Infinite-Layer Nickelates
We derive an effective three-orbital model for the infinite-layer nickelates based on the band structure obtained by the GW approximation (GWA), where we consider the Ni 3dx2−y2 and O 2p orbitals forming the σ-bond. In the GWA, the self-energy correction to the local density approximation (LDA) incr...
| Main Authors: | , , |
|---|---|
| Format: | Article |
| Language: | English |
| Published: |
Frontiers Media S.A.
2022-02-01
|
| Series: | Frontiers in Physics |
| Subjects: | |
| Online Access: | https://www.frontiersin.org/articles/10.3389/fphy.2022.824144/full |