Fig. 4: Density functional theory (DFT) calculations and molecular dynamics (MD) simulations.
From: Strain-induced room-temperature ferroelectricity in SrTiO3 membranes
a Calculated energy of paraelectric and ferroelectric phases and the induced ferroelectric polarization as a function of [100] uniaxial strain in SrTiO3 from DFT calculations. b Probability distributions of the unit cells adopting a [100]-component of local polarization at various temperatures. c Snapshots of the dipole configurations at different temperatures obtained from MD simulations under 2.0% uniaxial strain conditions. Each white arrow in these graphs represents the local electric dipole within a unit cell, with a background color illustrating the polarization direction.
