稀土硼酸盐双折射材料的电子结构和光学性质的第一性原理研究.

In recent years, rare-earth(RE) borate materials have attracted much attention because of their rich structures and excellent optical properties. In this paper, we use a first-principles high-throughput screening tool to obtain five high-performing short-wavelength rare-earth boronate materials and further investigate their electronic structures and optical properties. The results show that the UV cut-off edges and birefringences of these materials are 210 nm, 0.0934@1064 nm (LaB3O6), 246 nm, 0.0880@1064 nm (LaBO3), 347 nm, 0.0815@1064 nm (LuBO3), 272 nm, 0.0914@1064 nm ( ScBO3), 279 nm, 0.0920@1064 nm (Sc3B5O12). In this paper, we analyzed the mechanism of the influence of each atomic and ionic group on the birefringence using the projected density of states, real space atomic real cuts, and Born effective charge, and the results showed that RE-O groups and B-O polyhedra make the main contributions in determining the optical properties. [ABSTRACT FROM AUTHOR]