Nd2CaB10O19: A potential self-activated and self-frequency-doubling multifunctional crystal

Abstract

Abstract A neodymium-based self-activated and self-frequency-doubling crystal Nd2CaB10O19 has been grown through the high temperature solution method using CaO–Li2O–B2O3 flux for the first time. It crystallizes in noncentrosymmetric monoclinic space group C2 (No. 5) with unit cell parameters of a\xa0\u200b=\xa0\u200b10.9278(17) A, b\xa0\u200b=\xa0\u200b6.5176(9) A, c\xa0\u200b=\xa0\u200b9.0254(15) A, β\xa0\u200b=\xa0\u200b91.758(7)°, and Z\xa0\u200b=\xa0\u200b2. The crystal structure contains B5O12 double-ring pentaborate groups, which are linked together to form an infinite two-dimensional double layer. Nd2CaB10O19 has a high Nd3+ concentration (6.22\xa0\u200b×\xa0\u200b1021 ions/cm3) and exhibits a moderate second harmonic generation response (0.6\xa0\u200b×\xa0\u200bKDP), an intense fluorescence-emission in the near infrared range, and a moderate fluorescence lifetime. Moreover, the optical properties of Nd2CaB10O19 were theoretically analyzed by first principles calculations.