Low symmetry perovskites

Castelli, I. E., Thygesen, K. S., and Jacobsen, K. W.

Bandgap Engineering of Double Perovskites for One- and Two-photon Water Splitting.

MRS Proc. 1523, mrsf121523qq0706.

Castelli, I. E., García-Lastra, J. M., Hüser, F., Thygesen, K. S., and Jacobsen, K. W.

Stability and bandgaps of layered perovskites for one- and two-photon water splitting.

New Journal Of Physics 15, 105026.

Key-value pairs

key description unit
dion_jacobsen 1: A=Na Mg K Rb or 2: A=Rb Sr Cs Ba  
gllbsc_dir_gap Direct bandgap calculated with GLLB-SC eV
gllbsc_disc Derivative discontinuity calculated with GLLB-SC eV
gllbsc_ind_gap Indirect bandgap calculated with GLLB-SC eV
phase double ruddlesden-popper or dion-jacobsen  
ruddlesden_popper Ruddlesden popper phase A2BO4 A3B2O7 or A2BO3N