Pressure and strain effects of hexagonal rare-earth manganites: a first-principles study

We have investigated the structural, electrical and magnetic properties as well as the phonon modes of hexagonal rare-earth manganites (RMnO₃, R  =  Pr, Nd, Pm, Sm, Gd, Tb, Dy, Ho, Er, Tm and Lu) under chemical pressure, hydrostatic pressure and epitaxial strain by first-principles calculations. The magnetic ground state of RMnO₃ is found to have ${\Gamma }_4$ magnetic configuration and to be stable under all considered external conditions. In contrast, the K ₃ phonon mode, which is the primary order parameter and responsible for the 'improper ferroelectricity', is greatly influenced by pressure and epitaxial strain. Consequently, the electric polarization is enhanced by 56.7% when the chemical pressure increases from R  =  Pr to R  =  Lu. The hydrostatic pressure can also improve the polarization to a certain degree, e.g. by 14.7% from 0 GPa to 40 GPa in LuMnO₃. Finally, the dependence of polarization on the epitaxial strain is also given, revealing that the compressive strain could promote the ferroelectricity while tensile strain will suppress it. (paper)