Electronic and optical properties of Ru O 2 and Ir O 2
2006; American Physical Society; Volume: 73; Issue: 16 Linguagem: Inglês
10.1103/physrevb.73.165102
ISSN1550-235X
AutoresJ. S. de Almeida, Rajeev Ahuja,
Tópico(s)Magnetic and transport properties of perovskites and related materials
ResumoWe report first principles self-consistent electronic structure calculations of $\mathrm{Ru}{\mathrm{O}}_{2}$ and $\mathrm{Ir}{\mathrm{O}}_{2}$ using the full-potential linearized augmented plane wave method. Our electronic properties are in good agreement with x-ray photoelectron spectroscopy data regarding the bandwidths and peak positions. Additionally, we probe our electronic structures by calculating the dielectric functions and comparing them with optical measurements. Our calculations show that intraband transitions play an important role to describe properly the optical response of $\mathrm{Ru}{\mathrm{O}}_{2}$ and $\mathrm{Ir}{\mathrm{O}}_{2}$. We find that these materials are good absorbers at low energies where the dielectric functions exhibit a Drude like behavior. At higher energies, the optical features are due to electronic transitions from oxygen $2p$ to metal $d$ bands. Our results for the dielectric functions and energy loss spectra show a good agreement with optical measurements.
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