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

Table 10

Calculated valence-band edge and conduction-band edge at high-symmetry points for the different phases of . Energies are given in eV relative to the position of the valence-band maximum. The valence-band maximum and the conduction-band minimum are italicized.

Cubic			Tetragonal			Orthorhombic			Monoclinic			Rhombohedral
()			(P4mm)			(Amm2)			()			(R3m)
		3.14			3.23			4.10		0	6.34		0	7.35
		3.27			3.96			6.30			3.92			6.13
		6.11		0	6.26			3.87			3.63			3.98
	0	7.51			6.16			3.59			4.14			3.80
								6.30			6.34			5.71
							0	7.36			3.90