Research Article

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

Table 6

Calculated total-energy differences with respect to the cubic phase in eV per formula unit with different exchange-correlation functionals for the five phases of .

Phase LDA PBE PBEsol AM05 RTPSS

0 0 0 0 0
P4mm
Amm2
R3m