Electronic structure and optical properties of rare earth hexaborides RB6 (R = La, Ce, Pr, Nd, Sm, Eu, Gd)

Nirpendra Singh*, Sapan Mohan Saini, Tashi Nautiyal, S. Auluck

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

42 Scopus citations

Abstract

The optical and electronic properties of the rare earth hexaborides RB 6 (R = La, Ce, Pr, Nd, Sm, Eu, Gd) are studied using the full potential linearized augmented plane wave method. To account better for the on-site f-electron correlation, we adopted the Coulomb corrected local spin density approximation (LSDA+U) to the exchange correlation functional in the calculations. Our electronic structure calculation shows the overlapping of R5d states and B2p states at the X symmetry point. The magnetic moment of the ferromagnetic rare earth hexaborides increases with increasing 4f occupation. The calculated reflectivity and optical conductivity spectra are in agreement with the experimental data, although the structures in the calculated optical spectra are sharper.

Original languageEnglish (US)
Article number346226
JournalJournal of Physics Condensed Matter
Volume19
Issue number34
DOIs
StatePublished - Dec 1 2007

ASJC Scopus subject areas

  • Materials Science(all)
  • Condensed Matter Physics

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