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- W4214641023 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 <mml:math xmlns:mml=http://www.w3.org/1998/Math/MathML id=m1><mml:msub><mml:mrow><mml:mi>d</mml:mi></mml:mrow><mml:mrow><mml:msup><mml:mrow><mml:mi>x</mml:mi></mml:mrow><mml:mrow><mml:mn>2</mml:mn></mml:mrow></mml:msup><mml:mo>−</mml:mo><mml:msup><mml:mrow><mml:mi>y</mml:mi></mml:mrow><mml:mrow><mml:mn>2</mml:mn></mml:mrow></mml:msup></mml:mrow></mml:msub></mml:math> and O 2 p orbitals forming the σ -bond. In the GWA, the self-energy correction to the local density approximation (LDA) increases the energy difference between Ni <mml:math xmlns:mml=http://www.w3.org/1998/Math/MathML id=m2><mml:mn>3</mml:mn><mml:msub><mml:mrow><mml:mi>d</mml:mi></mml:mrow><mml:mrow><mml:msup><mml:mrow><mml:mi>x</mml:mi></mml:mrow><mml:mrow><mml:mn>2</mml:mn></mml:mrow></mml:msup><mml:mo>−</mml:mo><mml:msup><mml:mrow><mml:mi>y</mml:mi></mml:mrow><mml:mrow><mml:mn>2</mml:mn></mml:mrow></mml:msup></mml:mrow></mml:msub></mml:math> and O 2 p , which reduces the bandwidth of the antibonding 3 <mml:math xmlns:mml=http://www.w3.org/1998/Math/MathML id=m3><mml:msub><mml:mrow><mml:mi>d</mml:mi></mml:mrow><mml:mrow><mml:msup><mml:mrow><mml:mi>x</mml:mi></mml:mrow><mml:mrow><mml:mn>2</mml:mn></mml:mrow></mml:msup><mml:mo>−</mml:mo><mml:msup><mml:mrow><mml:mi>y</mml:mi></mml:mrow><mml:mrow><mml:mn>2</mml:mn></mml:mrow></mml:msup></mml:mrow></mml:msub></mml:math> orbitals. The isolation of the Ni <mml:math xmlns:mml=http://www.w3.org/1998/Math/MathML id=m4><mml:mn>3</mml:mn><mml:msub><mml:mrow><mml:mi>d</mml:mi></mml:mrow><mml:mrow><mml:msup><mml:mrow><mml:mi>x</mml:mi></mml:mrow><mml:mrow><mml:mn>2</mml:mn></mml:mrow></mml:msup><mml:mo>−</mml:mo><mml:msup><mml:mrow><mml:mi>y</mml:mi></mml:mrow><mml:mrow><mml:mn>2</mml:mn></mml:mrow></mml:msup></mml:mrow></mml:msub></mml:math> 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." @default.
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- W4214641023 date "2022-02-23" @default.
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- W4214641023 title "Ab Initio Downfolding Based on the GW Approximation for Infinite-Layer Nickelates" @default.
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