Table 2 Wurtzite AlN properties obtained with COMB3\(_{{\mathrm{QTE}}^{+}}^{2022}\) and COMB3\(_{\mathrm{QEq}}^{2016^{*}}\) are compared to the COMB3\(_{{\mathrm{QEq}}}^{2016}\) AlN publication, and DFT as well as experimental findings.
Wurtzite | COMB3\(_{{\mathrm{QTE}}^{+}}^{2022}\) | COMB3\(_{\mathrm{QEq}}^{2016^{*}}\) | COMB3\(_{\mathrm{QEq}}^{2016}\) | DFT/Exp. |
|---|---|---|---|---|
a (Å) | 3.14 | 3.10 | 3.119 | |
c/a | 1.60 | 1.62 | 1.629 | |
\(C_{11}\) (GPa) | 510 | 453 | 4639 | |
\(C_{12}\) (GPa) | 95 | 87 | 929 | |
\(C_{13}\) (GPa) | 115 | 103 | 1049 | |
\(C_{33}\) (GPa) | 494 | 463 | 4379 | |
\(C_{44}\) (GPa) | 223 | 191 | 1949 | |
\(\Delta H_{\mathrm{f}}\) (eV/atom) | − 1.49 | − 1.30 | − 1.509 |
