High pressure band gap modification of LiCaAlF6

Toshihiko Shimizu, Mui Viet Luong, Marilou Cadatal-Raduban, Melvin John F. Empizo, Kohei Yamanoi, Ren Arita, Yuki Minami, Nobuhiko Sarukura, Nakai Mitsuo, Hiroshi Azechi, Minh Hong Pham, Hung Dai Nguyen, Kouhei Ichiyanagi, Shunsuke Nozawa, Ryo Fukaya, Shin ichi Adachi, Kazutaka G. Nakamura, Kentaro Fukuda, Yoshiyuki Kawazoe, Krista G. SteenbergenPeter Schwerdtfeger

Research output: Contribution to journalArticlepeer-review

11 Citations (Scopus)


First-principles density functional calculations together with experimental measurements demonstrate that pressure (uniform and uniaxial) increases the band gap of a perfect lithium hexafluoroaluminate (LiCaAlF6, LiCAF) crystal. As fluoride crystals can be highly transmitting at vacuum ultraviolet wavelengths, crystal modifications that further increase the band gap are highly sought after for future Vacuum ultraviolet applications. Through an extensive series of density functional theory simulations, we demonstrate that the band gap increases monotonically from 12.2 eV to 14.1 eV with the application of uniform pressure. Through joint theoretical and experimental investigation, we explore different uniaxial compressions that can be achieved through cutting-edge laser-shock compression. We find that uniaxial pressure also increases the LiCAF band gap by 0.3 and 0.4 eV for a- and c-axis compressions, respectively.

Original languageEnglish
Article number141902
JournalApplied Physics Letters
Issue number14
Publication statusPublished - 2017 Apr 3

ASJC Scopus subject areas

  • Physics and Astronomy (miscellaneous)


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