Significant second-harmonic generation in two lead-free polar oxides BiInO3 and BiAlO3: A first-principles investigation

Sheng Ju; Tian-Yi Cai
May 2009
Applied Physics Letters;5/11/2009, Vol. 94 Issue 19, p191908
Academic Journal
Density functional theory with the generalized gradient approximation is applied to study the second-harmonic generation (SHG) in two lead-free polar oxides BiInO3 and BiAlO3. Significant SHG susceptibilities, larger than 500 (10-9 esu), are revealed in both of them. The low frequency limit is found to reach 13 (10-9 esu) and 43 (10-9 esu) for BiInO3 and BiAlO3, respectively. In the meantime, the linear optical response shows weak optical anisotropy and the absorption edge is around 3 eV for both of them. All these results are consistent with their unusual polar structure and demonstrate their potential application in nonlinear optoelectronics.


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