Table 5.

Calculated properties of ZnO.

Property	Values			Units
Unit cell dimensions[a]	a,b = 3.295 (3.25) c = 5.285 (5.207)			Å
Space group	P63mc
Optical permittivity[b]	5.09, 5.09, 6.0
Static permittivity[b]	10.83, 10.83, 11.67
Phonon frequency[c](intensity)	TO A 350.0 (17.1) E 372.1 (16.4)	LO (001) 502.0	LO (010) 511.2	cm−1 ((D/Å)2/amu)

[a] The experimental values taken from Ref. 32 are given in brackets.

[b] Only the diagonal components are given.

[c] The intensities are given in brackets, E and A indicate a doubly and non‐degenerate mode respectively.