Fig. 1: Reduced Parameter Space for 12-Atom Zirconia Supercell.
From: Parametrically constrained geometry relaxations for high-throughput materials science
An illustration of the new relaxation scheme. a The phonon band structures of cubic ZrO\({}_{2}\). The inset illustrates the eigenvector of the imaginary mode that drives the system toward the tetragonal structure in a six-atom supercell. b A two-dimensional potential-energy surface for ZrO2. The minimum energy structure is set to 0.0 eV, and the contour lines correspond to a 0.2 eV increase in energy. The maroon dot represents a structure corresponding to a high-temperature cubic phase of the material. The outsets show the one-dimensional potential-energy surface along each mode.
