Consistent Atomic Geometries and Electronic Structure of Five Phases of Potassium Niobate from Density-Functional Theory

Table 1

Lattice parameter and equilibrium unit-cell volume calculated with different exchange-correlation functionals for the cubic phase of . Data in brackets represent relative deviations from the experimental values in percent.

	LDA	PBE	PBEsol	AM05	RTPSS
(Å)	3.954 ()	4.024 ()	3.985 ()	3.989 ()	4.008 ()	4.022
()	61.72 ()	65.16 ()	63.28 ()	63.47 ()	64.38 ()	65.06

[41]; measured at 708 K.