First-Principles Calculations of Phase Transition in CaTiO_3 under Negative Static Pressure

다국어 초록 (Multilingual Abstract)

The relative enthalpy among different structure of CaTiO_3 under negative static pressure is studied by means of first-principles calculations. At zero pressure, the lowest energy structure calculated for CaTiO_3 was the same as that found experimentally at low temperatures, namely the Pnma orthorhombic phase. However, below -8.5 GPa, the symmetry of the lowest energy structure changes from non-ferrroelectric Pnma to ferroelectric P4mm, corresponding to a ferroelectric phase transition under negative static pressure. The P4mm structure was, however, found to be dynamically unstable by lattice dynamics calculation. This implies formation of lower symmetry structure under negative hydrostatic pressure.

참고문헌 (Reference)

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