Isostructural phase transitions of tetragonal perovskite titanates under negative hydrostatic pressure

Abstract

In the present study, with special interests on the origin of the phase transition of ATiO₃ compound with tetragonal perovsikite structure under negative pressure, we made a series of analogous calculations of six perovskite titanates (ATiO₃, where A=Ca, Sr, Cd, Ba, Eu or Pb). All six compounds are found to undergo a similar phase transition. One of the Ti-O bonds is virtually broken at the transition.