Linear and nonlinear optical properties of borate crystals as calculated from the first principles

With the development of the state-of-the-art band calculation scheme and massively parallel processing in the high performance computing, we are now able to-calculate all important physical properties, including (I) the nonlinear susceptibility; (ii) the multiphoton absorption rate; (iii) the birefringence; and (iv) the energy gap, from the first principles for complex practical nonlinear optical crystals, such as the borate crystal series, with an accuracy acceptable for materials development/design, and answer the questions often raised by the material scientists.