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First-principles calculations of electronic structures and absorption spectra of YAlO3crystals with F center

Authors
Journal
Computational Materials Science
0927-0256
Publisher
Elsevier
Publication Date
Volume
46
Issue
1
Identifiers
DOI: 10.1016/j.commatsci.2009.02.029
Keywords
  • Yalo3Crystal
  • Electronic Structures
  • F Centers
  • Absorption Spectra

Abstract

Abstract The electronic structures and absorption spectra of perfect YAlO 3 crystal and YAlO 3 crystal containing F center (oxygen vacancy V O 2 + catching two electrons) with lattice structure optimized were calculated using density functional theory code CASTEP. The calculated electronic structures of YAlO 3 crystal containing F center appear new density of states in forbidden band compared with that of perfect YAlO 3 crystal and the calculated absorption spectra of the YAlO 3 containing F center along three lattice parameter directions exhibit absorption bands in the range from 200 to 300 nm which are in agreement with experimental values. These new absorption bands are caused by separated F center in YAlO 3 crystal.

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