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

TL;DR

This study analyzes the electronic structures of SrMO3 (M=Zr, Mo, Ru, Rh) using optical spectra, revealing systematic trends in key parameters like charge transfer energy and crystal field splitting across 4d transition metals.

Contribution

It provides a systematic estimation of physical parameters such as $U$, $ riangle_{pd}$, and $10Dq$ for 4d transition metal oxides, highlighting their trends and differences from 3d oxides.

Findings

$ riangle_{pd}$ and $10Dq$ decrease with increasing atomic number

$ riangle_{pd}$ and $10Dq$ are larger in 4d oxides than in 3d oxides

$U$ is smaller in 4d oxides compared to 3d oxides

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 $\sigma (\omega)$. The interband transitions in $\sigma (\omega)$ are assigned, and some important physical parameters, such as on-site Coulomb repulsion energy $U$, charge transfer energy $\Delta_{pd}$, and crystal field splitting $10Dq$, are estimated. It is observed that $\Delta _{pd}$ 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 $\Delta_{pd}$ 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.