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We study the structural, ferroelectric, and magnetic properties of thepotentially multiferroic Aurivillius phase material Bi$_5$FeTi$_3$O$_{15}$using first principles electronic structure calculations. Calculations areperformed both with PBE and PBEsol exchange correlation functionals. Weconclude that PBE systematically overestimates the lattice constants and themagnitude of the ferroelectric distortion, whereas PBEsol leads to goodagreement with available experimental data. We then assess a potential sitepreference of the Fe$^{3+}$ cation by comparing 10 different distributions ofthe perovskite $B$-sites. We find a slight preference for the "inner" site,consistent with recent experimental observations. We obtain a large value of$\sim$55 $\mu$C/cm$^2$ for the spontaneous electric polarization, which israther independent of the specific Fe distribution. Finally, we calculate thestrength of the magnetic coupling constants and find strong antiferromagneticcoupling between Fe$^{3+}$ cations in nearest neighbor positions, whereas thecoupling between further neighbors is rather weak. This poses the questionwhether magnetic long range order can occur in this system in spite of the lowconcentration of magnetic ions.

physical review. b, condensed matter and materials physics

The potentially multiferroic Aurivillius phase Bi$_5$FeTi$_3$O$_{15}$:  cation site preference, electric polarization, and magnetic coupling from  first principles