Electronic structures and optical properties of spinel ZnCr2O4

Nirpendra Singh, Joo Yull Rhee

Research output: Contribution to journalArticlepeer-review

16 Scopus citations

Abstract

The electronic structures and optical properties of zinc chromite, ZnCr2O4, were calculated using the density-functional theory within the local-spin-density approximation (LSDA), the LSDA plus Hubbard-like parameter U, LSDA+U, and the spin-polarized generalized-gradient approximation. ZnCr2O4 was found to be a direct-band-gap semiconductor with an optical band gap of 2.9 eV, with the uppermost valence bands (lowermost conduction bands) having mainly Cr-t2g (Cr-eg) characteristics. The calculated band gap using LSDA+U showed better agreement with the available experimental data than previous calculations. The optical-conductivity and the reflectivity spectra were also calculated. The calculated reflectivity spectrum exhibited two peaks, one at ~3.5 eV and the other at ~5.8 eV, which were assigned to the electronic interband transitions from the O-2p to the Cr-3d states and from the O-2p derived bands to the Cr eg bands, respectively.

Original languageEnglish (US)
Pages (from-to)1233-1237
Number of pages5
JournalJournal of the Korean Physical Society
Volume57
Issue number5
DOIs
StatePublished - Nov 15 2010
Externally publishedYes

Keywords

  • Density-functional calculations
  • Electronic structures
  • LSDA+U
  • Optical properties
  • Oxide spinels

ASJC Scopus subject areas

  • Physics and Astronomy(all)

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