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. 2016 Feb 15;6:20803. doi: 10.1038/srep20803

Table 3. Computed electronic and structural properties of w-AlN using PBE and PBE0 compared to the experimental values, including the lattice constant, the direct band gap (Eg), the crystal field splitting (ΔCF) and the electronic and static dielectric constants.

  Lattice parameters Electronic properties Dielectric constants
a(Å) c/a u Eg (eV) ΔCF(meV) Electronic (Inline graphic /Inline graphic) Static (Inline graphic /Inline graphic)
PBE 3.130 1.603 0.382 4.09 −201 4.42/4.63 8.33/9.77
PBE0 3.107 1.601 0.382 6.35 −223 4.06/4.22 7.71/8.95
Experiment 3.11036 1.60136 0.38236 6.0–6.336 −23036 4.13 ± 0.0267/4.27 ± 0.0567 (not known)/9.1868, 8.5 (poly-crystalline)69