Low symmetry perovskites

We have used density functional theory (DFT) calculations to investigate 300 oxides and oxynitrides in the Ruddlesden–Popper phase of the layered perovskite structure.

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

composition

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

project

ruddlesden_popper

Ruddlesden popper phase A2BO4 A3B2O7 or A2BO3N