A Joint Strategy To Evaluate the Microscopic Origin of the Second-Harmonic-Generation Response in Nonpolar ABCO3F Compounds.

In this paper, a joint strategy was proposed to investigate the microscopic origin of the second-harmonic-generation (SHG) response in nonpolar ABCO3F compounds. The SHG coefficients of ABCO3F were evaluated using finite-field and sum-over-states methods. The tendency of the obtained SHG tensors is in good agreement with the powder SHG response. The atomic… CONTINUE READING