Ab Initio Study of Divalent 3d Transition Metal Impurities in KMgF 3 and BaLiF3

Takeshi Nishimatsu, Noriaki Terakubo, Hiroshi Mizuseki, Yoshiyuki Kawazoe, Dorota A. Pawlak, Kiyoshi Shimamura, Noboru Ichinose, Tsuguo Fukuda

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13 Citations (Scopus)


Divalent 3d transition metal impurities (V, Cr, Mn, Fe, Co, Ni, and Cu) in KMgF3 and BaLiF3 have been investigated by local-spin-density approximation (LSDA)-based ab initio calculations using an ultrasoft pseudopotential method and a planewave basis set. The results of numerical calculations show that the 3d transition metal impurities exhibit mid-gap levels and that the electronic transition from impurity levels to the conduction band results from the absorption of vacuum ultraviolet (VUV) light with energy lower than band-gap width. Therefore, 3d transition metal contaminations in KMgF3 and BaLiF3 should be avoided for VUV lithographic lens applications.

Original languageEnglish
Pages (from-to)5082-5085
Number of pages4
JournalJapanese Journal of Applied Physics
Issue number8
Publication statusPublished - 2003 Aug


  • Ab initio calculation
  • Fluoroperovskite
  • Lens
  • Lithography
  • LSDA
  • Perovskite-like fluoride
  • Vacuum-ultraviolet-transparent


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