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Systematic trends in the electronic structure parameters of 4d transition metal oxides SrMO_{3} (M = Zr, Mo, Ru, and Rh)

Y. S. Lee·J. S. Lee·T. W. Noh·Douck-Young Byun·Kwang Soo Yoo·K. Yamaura·E. Takayama-Muromachi
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Abstract

We investigated the electronic structures of the perovskite-type 4$d$ transition metal oxides Sr$M$O$_3$ ($M$ = Zr, Mo, Ru, and Rh) using their optical conductivity spectra $σ(ω)$. The interband transitions in $σ(ω)$ are assigned, and some important physical parameters, such as on-site Coulomb repulsion energy $U$, charge transfer energy $Δ_{pd}$, and crystal field splitting $10Dq$, are estimated. It is observed that $Δ_{pd}$ and 10$Dq$ decrease systematically with the increase in the atomic number of the 4$d$ transition metal. Compared to the case of 3$d$ transition metal oxides, the magnitudes of $Δ_{pd}$ and 10$Dq$ are larger, but those of $U$ are smaller. These behaviors can be explained by the more extended nature of the orbitals in the 4$d$ transition metal oxides.

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Y. S. Lee, J. S. Lee, T. W. Noh, Douck-Young Byun, Kwang Soo Yoo, K. Yamaura, E. Takayama-Muromachi. 2002-06-30. Systematic trends in the electronic structure parameters of 4d transition metal oxides SrMO_{3} (M = Zr, Mo, Ru, and Rh). https://doi.org/10.1103/physrevb.67.113101

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