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We have investigated the structural phase transitions of the transition metaloxide perovskites SrTiO$_{3}$, LaAlO$_{3}$ and LaTiO$_{3}$ using the screenedhybrid density functional of Heyd, Scuseria and Ernzerhof (HSE06). We show thatHSE06-computed lattice parameters, octahedral tilts and rotations, as well aselectronic properties, are significantly improved over semilocal functionals.We predict the crystal field splitting ($\Delta_{CF}$) resulting from thestructural phase transition in SrTiO$_{3}$ and LaAlO$_{3}$ to be 3 meV and 10meV, respectively, in excellent agreement with experimental results. HSE06identifies correctly LaTiO$_{3}$ in the magnetic sates as a Mott insulator.Also, it predicts that the GdFeO$_{3}$-type distortion in non-magneticLaTiO$_{3}$ will induce a large $\Delta_{CF}$ of 410 meV. This largecrystal-field splitting associated with the large magnetic moment found in theG-type antiferromagnetic state suggest that LaTiO$_{3}$ has an induced orbitalorder, which is confirmed by the visualisation of the highest occupiedorbitals. These results strongly indicate that HSE06 is capable of efficientlyand accurately modeling perovskite oxides, and promises to efficiently capturethe physics at their heterointerfaces.

Structural Phase Transitions of the Metal Oxide Perovskites SrTiO3, LaAlO3 and LaTiO3 Studied with a Screened Hybrid Functional