Ab Initio Downfolding Based on the GW Approximation for Infinite-Layer Nickelates

6Citations
Citations of this article
6Readers
Mendeley users who have this article in their library.

Abstract

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 3 (Formula presented.) and O 2p orbitals forming the σ-bond. In the GWA, the self-energy correction to the local density approximation (LDA) increases the energy difference between Ni (Formula presented.) and O 2p, which reduces the bandwidth of the antibonding 3 (Formula presented.) orbitals. The isolation of the Ni (Formula presented.) around the Fermi level suppresses the screening effect. As a result, the correlation effect becomes more significant than that in the model constructed by the LDA-based downfolding. Furthermore, the Mott-Hubbard type character is enhanced in the GWA-based effective model, because the charge-transfer energy increases more rapidly compared to the increase in the interaction parameters.

Cite

CITATION STYLE

APA

Hirayama, M., Nomura, Y., & Arita, R. (2022). Ab Initio Downfolding Based on the GW Approximation for Infinite-Layer Nickelates. Frontiers in Physics, 10. https://doi.org/10.3389/fphy.2022.824144

Register to see more suggestions

Mendeley helps you to discover research relevant for your work.

Already have an account?

Save time finding and organizing research with Mendeley

Sign up for free