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

doi:10.1143/jjap.42.5082

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

Research output: Contribution to journal › Article › peer-review

13 Citations (Scopus)

Abstract

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 language	English
Pages (from-to)	5082-5085
Number of pages	4
Journal	Japanese Journal of Applied Physics, Part 1: Regular Papers and Short Notes and Review Papers
Volume	42
Issue number	8
DOIs	https://doi.org/10.1143/jjap.42.5082
Publication status	Published - 2003 Aug
Externally published	Yes

Keywords

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

ASJC Scopus subject areas

Engineering(all)
Physics and Astronomy(all)

Access to Document

10.1143/jjap.42.5082

Cite this

Ab Initio Study of Divalent 3d Transition Metal Impurities in KMgF ₃ and BaLiF₃. / Nishimatsu, Takeshi; Terakubo, Noriaki; Mizuseki, Hiroshi; Kawazoe, Yoshiyuki; Pawlak, Dorota A.; Shimamura, Kiyoshi; Ichinose, Noboru; Fukuda, Tsuguo.

In: Japanese Journal of Applied Physics, Part 1: Regular Papers and Short Notes and Review Papers, Vol. 42, No. 8, 08.2003, p. 5082-5085.

Research output: Contribution to journal › Article › peer-review

Nishimatsu, Takeshi ; Terakubo, Noriaki ; Mizuseki, Hiroshi ; Kawazoe, Yoshiyuki ; Pawlak, Dorota A. ; Shimamura, Kiyoshi ; Ichinose, Noboru ; Fukuda, Tsuguo. / Ab Initio Study of Divalent 3d Transition Metal Impurities in KMgF ₃ and BaLiF₃. In: Japanese Journal of Applied Physics, Part 1: Regular Papers and Short Notes and Review Papers. 2003 ; Vol. 42, No. 8. pp. 5082-5085.

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title = "Ab Initio Study of Divalent 3d Transition Metal Impurities in KMgF 3 and BaLiF3",

abstract = "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.",

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AU - Kawazoe, Yoshiyuki

AU - Pawlak, Dorota A.

AU - Shimamura, Kiyoshi

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