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SrTiO₃ and BaTiO₃ Revisited Using the Projector Augmented Wave Method: Performance of Hybrid and Semilocal Functionals


Roman Wahl, Doris Vogtenhuber, Georg Kresse

Physical Review B Condensed Matter 78(10), 104116 (2008)

The structural, electronic, and phonon properties of the cubic and tetragonal phase of SrTiO₃ and BaTiO₃ are studied from ab initio. The calculations are performed in the projector augmented wave density-functional theory framework using the local density approximation, gradient corrected functionals, and hybrid functional as implemented in the Vienna ab initio simulation package. Due to the large variation of theoretical predictions for the frequency of the Γ₁₅ TO1 zone-center phonon mode (94i−64) cm⁻¹ special attention is accorded to this particular mode and its volume dependence.

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