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.

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Key-value pairs

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