Electronic structure and optical properties of rare earth sesquioxides (R2 O3, R=La, Pr, and Nd)

Nirpendra Singh*, Sapan Mohan Saini, Tashi Nautiyal, Sushil Auluck

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

42 Scopus citations

Abstract

The electronic structure and optical properties of the rare earth sesquioxides (R2 O3, R=La, Pr, and Nd) have been studied using the full potential linearized augmented plane wave method within local spin density approximation (LSDA) and Coulomb corrected local density approximation (LSDA+U) as implemented in the WIEN2K code. Our calculations show that the LSDA+U results give a better representation of the band structure compared to LSDA. Our calculated reflectivity and optical conductivity spectra are compared with the experimental data. The peaks in the optical conductivity can be explained as arising out of the transitions from R-p and O-p to R-d states. We have also calculated the dielectric function and the coefficient of refraction for these rare earth sesquioxides. We do not find any significant differences in the optical properties calculated using LSDA and LSDA+U.

Original languageEnglish (US)
Article number083525
JournalJournal of Applied Physics
Volume100
Issue number8
DOIs
StatePublished - Nov 7 2006

ASJC Scopus subject areas

  • Physics and Astronomy(all)

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