Comparison of the electronic band structures of LiCaAlF6 and LiSrAlF6 ultraviolet laser host media from ab initio calculations

Mui Viet Luong, Marilou Cadatal-Raduban, Melvin John F. Empizo, Ren Arita, Yuki Minami, Toshihiko Shimizu, Nobuhiko Sarukura, Hiroshi Azechi, Minh Hong Pham, Hung Dai Nguyen, Yoshiyuki Kawazoe

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Abstract

We report the electronic structures and density of states (DOS) of perfect LiCAF and LiSAF crystals calculated from density functional theory (DFT) with local density approximation (LDA) using optimized lattice constants. DOS calculations reveal that the valence band is mainly derived from F 2p, thereby resulting to a very narrow valence band manifold. Meanwhile, the conduction band is mainly derived from Ca 4s or Sr 5s resulting to Sr having a broader band dispersion compared to Ca. Both fluoride compounds have indirect band gaps with LiCAF having a band gap of 8.02 eV and LiSAF a band gap of 7.92 eV. This is, to the best of our knowledge, the first report on the electronic structure of LiSAF calculated using DFT with LDA. Our results suggest that when doped with Ce3+, the shorter 5d-conduction band distance in Ce:LiSAF combined with the difficulty of growing high-purity crystals lead to the more pronounced excited state absorption (ESA) and solarization effect experimentally observed in Ce:LiSAF, limiting its potential as a laser material compared with Ce:LiCAF.

Original languageEnglish
Article number122602
JournalJapanese journal of applied physics
Volume54
Issue number12
DOIs
Publication statusPublished - 2015 Dec

ASJC Scopus subject areas

  • Engineering(all)
  • Physics and Astronomy(all)

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    Luong, M. V., Cadatal-Raduban, M., Empizo, M. J. F., Arita, R., Minami, Y., Shimizu, T., Sarukura, N., Azechi, H., Pham, M. H., Nguyen, H. D., & Kawazoe, Y. (2015). Comparison of the electronic band structures of LiCaAlF6 and LiSrAlF6 ultraviolet laser host media from ab initio calculations. Japanese journal of applied physics, 54(12), [122602]. https://doi.org/10.7567/JJAP.54.122602