TY - JOUR
T1 - Ab Initio Downfolding Based on the GW Approximation for Infinite-Layer Nickelates
AU - Hirayama, Motoaki
AU - Nomura, Yusuke
AU - Arita, Ryotaro
N1 - Funding Information:
We acknowledge funding through Grant-in-Aids for Scientific Research (JSPS KAKENHI) (Grant Nos 20K14423 (YN), 21H01041 (YN), and 19H05825 (RA)) and “Program for Promoting Researches on the Supercomputer Fugaku” (Basic Science for Emergence and Functionality in Quantum Matter —Innovative Strongly-Correlated Electron Science by Integration of “Fugaku” and Frontier Experiments) (Grant No. JPMXP1020200104) from MEXT.
Funding Information:
We acknowledge funding through Grant-in-Aids for Scientific Research (JSPS KAKENHI) (Grant Nos 20K14423 (YN), 21H01041 (YN), and 19H05825 (RA)) and ?Program for Promoting Researches on the Supercomputer Fugaku? (Basic Science for Emergence and Functionality in Quantum Matter ?Innovative Strongly-Correlated Electron Science by Integration of ?Fugaku? and Frontier Experiments) (Grant No. JPMXP1020200104) from MEXT.
Publisher Copyright:
Copyright © 2022 Hirayama, Nomura and Arita.
PY - 2022/2/23
Y1 - 2022/2/23
N2 - 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.
AB - 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.
KW - GW approximation
KW - ab initio downfolding
KW - density functional theory
KW - multi-orbital Hubbard model
KW - nickelate superconductivity
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U2 - 10.3389/fphy.2022.824144
DO - 10.3389/fphy.2022.824144
M3 - Article
AN - SCOPUS:85126252645
SN - 2296-424X
VL - 10
JO - Frontiers in Physics
JF - Frontiers in Physics
M1 - 824144
ER -