Add time:07/16/2019         Source:sciencedirect.com

Rare-earth-doped fluoride crystals have been widely investigated owing to their broadband laser and medical applications. The most promising is praseodymium (Pr3+)-doped lithium lutetium fluoride (LiLuF4) crystals. However, knowledge of the microstructure and local interactions of Pr3+-doped LiLuF4 is still insufficient to determinate the electric and magnetic dipole transition mechanisms. To solve this key problem, we present a systematic study of the ground-state structure of Pr3+-doped LiLuF4 using the CALYPSO methodology combined with density functional theory. The results uncover a stable structure with a P4¯ space group, where the Pr3+ ions occupy the Lu3+ sites. Subsequent crystal-field calculations are carried out using our developed WEPMD method. A very small RMS of 2.41 cm−1 is obtained for the first time. In the electric and magnetic dipole transitions of the Pr3+-doped LiLuF4 crystals, we find some important fluorescence transitions. In the visible spectral range, two intense transitions, 1D2 → 3H4 (600 nm) and 1I6 → 3F4 (682 nm), are predicted to provide good laser action. A potential emission channel occurs at 1003 nm, originating from the 1D2 → 3F4 transition in the NIR region. These significant findings provide potential candidates for future laser action and outline a new systematic approach to studying other laser materials.

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