Table VI.

Structures used in the Bethe-Salpeter equations to compute near-edge spectra in PbTiO3. These are not the average crystallographic structures at the corresponding temperature, but are specifically created such that Ti is off-centered along each coordinate by the root mean square fluctuation as calculated by AIMD simulations.

		T=300 K:
Ion	x	y	z
Pb	0.0000	0.0000	0.1056
Ti	0.5113	0.5113	0.5483
O	0.9944	0.5000	0.4982
O	0.5000	0.9944	0.4982
O	0.5000	0.5000	0.9758
		T=600 K:
Ion	x	y	z
Pb	0.0000	0.0000	0.0739
Ti	0.5169	0.5169	0.5404
O	0.9915	0.5000	0.4993
O	0.5000	0.9915	0.4993
O	0.5000	0.5000	0.9798
		T=900 K:
Ion	x	y	z
Pb	0.0000	0.0000	0.0000
Ti	0.5240	0.5240	0.5240
O	0.9880	0.5000	0.5000
O	0.5000	0.9880	0.5000
O	0.5000	0.5000	0.9880