Full text loading...
(a) Inversion energies as obtained from PBE and PBEsol calculations; the open circle corresponds to the ensemble average in a double cell with x = 0.25. (b) Configurational and (c) vibrational contributions to the inversion free energy. (d) Total inversion free energy; the vertical line marks the experimental value of the inversion degree.
Direct and indirect band gaps as a function of inversion degree, from screened hybrid functional calculations. In the inset, the band gaps as a function of the configurational equilibration temperature.
Calculated zone-centre phonon frequencies of normal CdIn2S4 spinel in comparison with experimental values (Refs. 7 and 20).
Article metrics loading...