We have theoretically studied the structural and physical properties of ABO3 (A = La, Y, Sc, B = Al, Ga) films on SrTiO3 (001) crystals with SrO and TiO terminations under the assumption of epitaxially strained growth. To loosen the epitaxial condition, we have studied periodic 2×2 in-plane superstructures to accommodate strain by tilting of octahedra as well as distortion. We also have studied spin-independent and spin-dependent calculations to monitor the possible magnetic ground states. The data show that spin-polarized Ti ions promote metal–insulator transition toward thinner ABO3/SrTiO3 compared to the nonmagnetic cases. Besides, octahedral distortions in the grown films favor aac orientations to accommodate lattice mismatch, reducing the ferroelectric polar nature by antisymmetric octahedral ionic coordinates, as well as overall monoclinic-like distortion along the growth direction to accommodate strains as A atoms get smaller.

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