Abstract
Density functional theory within the local density approximation plus on-site Coulomb repulsion is applied to investigate the crystal structure, electronic structure, multiferroism, linear, and nonlinear optical response in BiFeO3 ultrathin films, which are fabricated via epitaxial growth on (001)-oriented SrTiO3 substrates and have a strained P4mm phase. Born effective charges are calculated within the Berry-phase method and the spontaneous electric polarization is found to be 79 μC/cm2. The second-harmonic generation susceptibility, which can reach 7.5×10−7 esu, undergoes a substantial change between different magnetic orderings. Our calculations demonstrate the existence of robust ferroelectric distortion and nonlinear optical response in these ultrathin films.
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