Charge gap and charge redistribution among copper and oxygen orbitals in the normal state of the Emery model
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| Format: | Preprint |
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2025
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| _version_ | 1866915479885447168 |
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| author | Reaney, G. L. Kowalski, N. Tremblay, A. -M. S. Sordi, G. |
| author_facet | Reaney, G. L. Kowalski, N. Tremblay, A. -M. S. Sordi, G. |
| contents | Unraveling the behavior of the electrons in the copper-oxygen planes of cuprate superconductors remains a challenge. Here we examine the electronic charge redistribution among planar copper and oxygen orbitals and the charge gap using the Emery model in the normal state, solved with cellular dynamical mean-field theory at finite temperature. We quantify the charge redistribution as a function of the onsite Coulomb repulsion on the copper orbitals, the bare copper-oxygen energy difference, and the hole or electron doping. We find that the position relative to the metal to insulator boundary of the Zaanen-Sawatzky-Allen diagram determines the charge redistribution among copper and oxygen orbitals. For a fixed bare Cu-O energy difference, an increase in the Cu electron repulsion leads to a transfer of the electronic charge from Cu to O orbitals. For a fixed charge gap size of the undoped state, as the system evolves from a charge-transfer to a Mott-Hubbard regime, the electronic charge is transferred from Cu to O orbitals. Our findings posit the Coulomb repulsion and the bare charge-transfer energy as key drivers of the microscopic process of charge redistribution in the CuO$_2$ plane. They quantify the anticorrelation between the charge gap size and oxygen hole content. They show that for fixed band-structure parameters, the charge gap and the charge redistribution between Cu and O orbitals provide a way to understand observed trends in cuprates. |
| format | Preprint |
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arxiv_https___arxiv_org_abs_2505_11161 |
| institution | arXiv |
| publishDate | 2025 |
| record_format | arxiv |
| spellingShingle | Charge gap and charge redistribution among copper and oxygen orbitals in the normal state of the Emery model Reaney, G. L. Kowalski, N. Tremblay, A. -M. S. Sordi, G. Strongly Correlated Electrons Superconductivity Unraveling the behavior of the electrons in the copper-oxygen planes of cuprate superconductors remains a challenge. Here we examine the electronic charge redistribution among planar copper and oxygen orbitals and the charge gap using the Emery model in the normal state, solved with cellular dynamical mean-field theory at finite temperature. We quantify the charge redistribution as a function of the onsite Coulomb repulsion on the copper orbitals, the bare copper-oxygen energy difference, and the hole or electron doping. We find that the position relative to the metal to insulator boundary of the Zaanen-Sawatzky-Allen diagram determines the charge redistribution among copper and oxygen orbitals. For a fixed bare Cu-O energy difference, an increase in the Cu electron repulsion leads to a transfer of the electronic charge from Cu to O orbitals. For a fixed charge gap size of the undoped state, as the system evolves from a charge-transfer to a Mott-Hubbard regime, the electronic charge is transferred from Cu to O orbitals. Our findings posit the Coulomb repulsion and the bare charge-transfer energy as key drivers of the microscopic process of charge redistribution in the CuO$_2$ plane. They quantify the anticorrelation between the charge gap size and oxygen hole content. They show that for fixed band-structure parameters, the charge gap and the charge redistribution between Cu and O orbitals provide a way to understand observed trends in cuprates. |
| title | Charge gap and charge redistribution among copper and oxygen orbitals in the normal state of the Emery model |
| topic | Strongly Correlated Electrons Superconductivity |
| url | https://arxiv.org/abs/2505.11161 |