Ab initio study of ferroelectric and nonlinear optical performance in BiFeO3 ultrathin films

Sheng Ju; Tian-Yi Cai
September 2009
Applied Physics Letters;9/14/2009, Vol. 95 Issue 11, p112506
Academic Journal
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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