<i>Ab initio</i>calculation of structural phase transitions in AlN crystal

Density functional theory and the quasiharmonic approximation have been used to study the phase diagram of aluminum nitride. AlN was exposed to pressures ranging from $\ensuremath{-}20\phantom{\rule{0.3em}{0ex}}\text{to}\phantom{\rule{0.3em}{0ex}}20\phantom{\rule{0.3em}{0ex}}\mathrm{GPa}$. The phono... View More