Effect of misfit strain on the multiferroism and nonlinear optical response in epitaxial PbVO3 thin films

Abstract

Based on density functional theory (the generalized gradient approximation plus on-site Coulomb repulsion method), we investigate the misfit strain dependence of multiferroism and second-harmonic generation (SHG) in epitaxial PbVO3 thin films. G-type antiferromagnetic ordering, large polar distortion, and significant SHG susceptibilities are revealed in PbVO3 over a wide range of substrates. In particular, the low frequency SHG susceptibility reaches as high as 300×10−9 esu in all the cases we considered, providing solid evidence of its potential application in nonlinear optoelectronic device.