Figure4

Figure 4. (Upper panel) Structural configurations along the lowest-energy transition pathway from wurtzite (WZ) to rocksalt (RS) in CdSe. Red and green spheres represent Cd and Se atoms, respectively. (Middle panel) Calculated phonon dispersion curves for the transition states of CdSe. (Lower panel) Arrows indicate the eigenvectors of the softened phonon modes at the Y point of the P1 structure and at the A and M points of the Cm structure.