Orientational dependences of optical properties in BaMgF4

KBa3M2F14Cl (M = Zr, Hf): novel short-wavelength mixed metal halides with the largest second-harmonic generation responses contributed by mixed functional moieties

“…The theoretical birefringences at 546 nm are 0.12 for KBZFC and 0.10 for KBHFC, which are basically in alignment with the calculated birefringence values and are greatly enhanced compared with the reported DUV transparent uorides BaMgF 4 (0.0077), SrAlF 5 (0.0242), BaZnF 4 (0.0164), Li 2 CaMF 8 (M = Zr, Hf) (0.05, 0.03), and K 3 Ba 2 Zr 6 F 31 (0.08). [41][42][43][44][45] The calculated electronic density difference (EDD) maps further illustrate the apparent charge transfer from Zr/Hf to F atoms and ordered dense electron cloud in the ac plane (Fig. 4c and f), which favors the superposition of optical anisotropy and illustrates the birefringence source of KBZFC and KBHFC.…”

“…To date, few metal fluorides have been reported with DUV cutoff edges, namely, BaMgF 4 , SrAlF 5 , BaZnF 4 , Li 2 CaMF 8 (M = zirconium (Zr), hafnium (Hf)), and K 3 Ba 2 Zr 6 F 31 . 41–45 However, BaMgF 4 , SrAlF 5 , and BaZnF 4 show weak SHG intensities (0.085, 0.65, 0.16 × KDP) and poor birefringences (0.0077, 0.0242, 0.0164) that are insufficient for PM behavior. Li 2 CaMF 8 (M = Zr, Hf) and K 3 Ba 2 Zr 6 F 31 were newly reported by our group, and were synthesized by introducing transition metals (TMs) Zr and Hf into halides for remarkable benefits, as follows.…”