Multiplet Effects in the Electronic Correlation of One-Dimensional Magnetic Transition-Metal Oxides on Metals

J. Goikoetxea; C. Friedrich; G. Bihlmayer; S. Blügel; A. Arnau; M. Blanco-Rey

doi:10.1103/PhysRevB.106.035130

paper

Multiplet Effects in the Electronic Correlation of One-Dimensional Magnetic Transition-Metal Oxides on Metals

arXiv:2202.10805 · doi:10.1103/PhysRevB.106.035130

Abstract

We use the constrained random phase approximation (cRPA) method to calculate the Hubbard $U$ parameter in four one-dimensional magnetic transition metal atom oxides of composition XO $_{2}$ (X = Mn, Fe, Co, Ni) on Ir(100). In addition to the expected screening of the oxide, i.e., a significant reduction of the $U$ value by the presence of the metal substrate, we find a strong dependence on the electronic configuration (multiplet) of the X( $d$ ) orbital. Each particular electronic configuration attained by atom X is dictated by the O ligands, as well as by the charge transfer and hybridization with the Ir(100) substrate. We find that MnO $_{2}$ and NiO $_{2}$ chains exhibit two different screening regimes, while the case of CoO $_{2}$ is somewhere in between. The electronic structure of the MnO $_{2}$ chain remains almost unchanged upon adsorption. Therefore, in this regime, the additional screening is predominantly generated by the electrons of the neighboring metal surface atoms. The screening strength for NiO $_{2}$ /Ir(100) is found to depend on the Ni( $d$ ) configuration in the adsorbed state. The case of FeO $_{2}$ shows an exceptional behavior, as it is the only insulating system in the absence of metallic substrate and, thus, it has the largest $U$ value. However, this value is significantly reduced by the two mentioned screening effects after adsorption.

Main paper: 9 pages, 4 figures, 3 tables. Supplemental Material: 15 pages, 8 figures, 6 tables

Multiplet Effects in the Electronic Correlation of One-Dimensional Magnetic Transition-Metal Oxides on Metals

Abstract

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