We have performed first-principles density-functional projector augmented-wave calculations to investigate the energetics of Mg and B adsorption on polar zinc oxide (ZnO) surfaces, thereby to understand the origin of the peculiar affinities between an epitaxial MgB2 film and the ZnO substrate. We found that the (0001) Zn surface is relatively inert, while the (000 (1) over bar) O surface is very reactive in the adsorption of atomic species, where a triplaner BO3 (a hump of MgO3) binding unit is formed as a consequence of the B (Mg) atom adsorption on the surface. These binding units would be formed at an early stage in the epitaxial growth of MgB2 film on the ZnO substrate, and subsequently lead to the formation of the reaction products that were recently found in the interface between the MgB2 film and the ZnO substrate.
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