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

Motoaki Hirayama, Yusuke Nomura, Ryotaro Arita

研究成果: Article査読

抄録

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.

本文言語English
論文番号824144
ジャーナルFrontiers in Physics
10
DOI
出版ステータスPublished - 2022 2月 23
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ASJC Scopus subject areas

  • 生物理学
  • 材料科学(その他)
  • 数理物理学
  • 物理学および天文学(全般)
  • 物理化学および理論化学

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