The mechanism responsible for the wurtzite-to-rocksalt structural phase transition in zinc oxide has been studied through the ab initio calculations of the full phonon properties. We derive a new and general path of the transformation from the parent to the daughter phase which involves an intermediate tetragonal phase. This hypothesis has been tested through analogous calculations on other wide-gap semiconductors, and confirmed in GaN and InN, but not in AlN and SiC. As a consequence of these results, we formulate a general prediction on the effect of d-electrons on the structural and elastic properties of wurtzite semiconductors under pressure.
作者
我是这篇论文的作者
点击您的名字以认领此论文并将其添加到您的个人资料中。
推荐
暂无数据