Phenomenological Thermodynamic Potential for CaTiO₃ Single Crystals

Yijia Gu, Missouri University of Science and Technology
Karin Rabe
Eric Bousquet
Venkatraman Gopalan
Long-Qing Chen

This work is supported by the NSF MRSEC under Grant No. DMR-0820404 and DMR-0908718.


The antiferrodistortive (AFD) structural transitions of calcium titanate (CaTiO3) at ambient pressure have been extensively studied during the last few years. It has been found that none of the AFD polymorphs is polar or ferroelectric. However, it was recently shown theoretically and later experimentally confirmed that a ferroelectric transition in CaTiO3 can be induced by tensile strains. The ferroelectric instability is believed to be strongly coupled to the AFD soft modes. In this paper, we present a complete thermodynamic potential for describing the coupling between the AFD and ferroelectric phase transitions. We analyzed the dependence of transition temperatures on stress and strain condition. Based on this potential, a (001) CaTiO3 thin film diagram was constructed. The results show good agreement with available experimental observations. The strong suppression of ferroelectric transition by the AFD transition is discussed.