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 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 a−a−c− 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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Research Article| July 22 2020
Model-dependent polar catastrophe scenario in ABO3/SrTiO3 (001) (A = La, Y, Sc, B = Al, Ga) systems
Jinhyung Cho ;
Jinhyung Cho, Hyoungjeen Jeen; Model-dependent polar catastrophe scenario in ABO3/SrTiO3 (001) (A = La, Y, Sc, B = Al, Ga) systems. J. Appl. Phys. 28 July 2020; 128 (4): 045301. https://doi.org/10.1063/5.0011526
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