Research Article
Consistent Atomic Geometries and Electronic Structure of Five Phases of Potassium Niobate from Density-Functional Theory
Table 2
Lattice parameters and , ratio , equilibrium unit-cell volume , atomic displacements along axis in percent of , and total-energy difference per formula unit with respect to cubic calculated with different exchange-correlation functionals for the tetragonal phase of . Data in brackets represent relative deviations from the experimental values in percent.
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[41]; measured at 543 K. |