Fig. 7: Variation of total energy with time for 8 selected supertetragonal perovskites.
From: Accelerated discovery of supertetragonal perovskites with giant polarization via machine learning
a CaSnO3, b SrPbO3, c CaWO3, d EuPbO3, e EuSnO3 f SnFeO3 g CaTaO3 and h BiVO3. The AIMD simulations are performed at room temperature (300 K) by using the Nosé-Hoover method. Geometrical structures of each compound before and after AIMD simulations are presented. Min and max represent the minimum and maximum energy points, respectively.
