Related Experiment Video
Updated: May 30, 2026

Tuning Oxide Properties by Oxygen Vacancy Control During Growth and Annealing
Published on: June 9, 2023
Orbital orderings and optical conductivity of SrRuO(3) and CaRuO(3): first-principles studies
Guang-Tao Wang1, Min-Ping Zhang, Zong-Xian Yang
1Department of Physics, Henan Normal University, Xinxiang, Henan 453007, People's Republic of China. Beijing National Laboratory for Condensed Matter Physics, and Institute of Physics, Chinese Academy of Sciences, Beijing 100190, People's Republic of China.
Abstract:
The Jahn-Teller (JT) distortion induced orbital order and optical conductivity in SrRuO(3) and CaRuO(3) are investigated by first-principles calculations. The total energy and optical conductivity of all the spin ordering states of SrRuO(3) and CaRuO(3) are calculated in the LDA+U scheme with U(eff) = 2.5 eV. The down-spin t(2g) of Ru show antiferromagnetic-like orbital order in the a-b plane. We observe a d-d transition peak at an energy of about 1.0 eV in the calculated optical conductivity and analyze the reason for it not being observed in previous experiments.
Related Concept Videos
Electron Configurations
The relative energies of the subshells determine the order in which atomic orbitals are filled (1s, 2s, 2p, 3s, 3p, 4s,...
Molecular Orbital Theory II
Molecular Orbital Theory I
Atomic Orbitals
Valence Bond Theory and Hybridized Orbitals
A σ bond (single bond in a Lewis structure) is a covalent bond in which the electron density is...
Crystal Field Theory - Octahedral Complexes
To explain the observed behavior of transition metal complexes (such as colors), a model involving electrostatic interactions between the electrons from the ligands and the electrons in the unhybridized d orbitals of the central metal atom has been developed. This electrostatic model is crystal field theory (CFT). It helps to understand, interpret, and predict the colors, magnetic behavior, and some structures of coordination compounds of transition metals.
CFT focuses on...

