Ab initio linear response study of SrTiO3

Abstract

The lattice instabilities of perovskite structure oxides are responsible for many of their interesting properties, such as temperature-dependent ferroelectric phase transitions. First-principles calculations using linear response theory provide an accurate means to determine the lattice dynamics throughout the entire Brillouin zone (BZ). Using the LAPW linear response method[1], we have previously carried out such a study on ferroelectric KNbO3 [2]. We present here the results of a similar investigation for cubic SrTiO3. While KNbO3 has only ferroelectric-type instabilities, SrTiO3 exhibits both ferroelectric (FE) and antiferrodistortive (AFD) instabilities. We correctly predict the known instability at the R-point in the Brillouin zone, which is responsible for the AFD phase transition to the tetragonal structure at about 105 K. Furthermore, the phase space of the ferroelectric instability is greatly reduced compared to KNbO3. Antiferrodistortive instabilities exist in one-dimensional cylindrical tubes extending along the entire R-M-R line in the Brillouin zone. The essentially 1-D character of these tubes corresponds to real-space planar instabilities characterized by rotations of oxygen octahedra.