Local structure of condensed zinc oxide

Abstract

The high-pressure local structure of zinc oxide has been studied at room temperature using combined energy-dispersive x-ray-diffraction and x-ray-absorption spectroscopy experiments. The structural parameter u and the lattice-parameter ratio $c/a$ of the wurtzite phase is given as a function of pressure and compared with results from ab initio calculations based on a plane-wave pseudopotential method within the density-functional theory. It is shown that an accurate study of ZnO requires the explicit treatment of the d electrons of Zn as valence electrons. In good agreement with present calculations, our experimental data do not show any variation of $u(P)$ in the low-pressure wurtzite phase between 0 and 9 GPa, pressure at which the phase transition to the rocksalt phase occurs. Moreover, no dramatic modification of the r-phase K-edge position up to $\ensuremath{\sim}20\mathrm{GPa}$ is observed, indicating the absence of metallization. In view of all these results, theoretical models identifying the wurtzite-to-rocksalt transition as an homogeneous path are discussed.