<i>Ab initio</i>investigations of optical properties of the high-pressure phases of ZnO

Abstract

We present a detailed investigation on optical properties of high-pressure phase ZnO in $B1$ (NaCl) and $B2$ (CsCl) structures, including dielectric function, refractive index, absorption, and electron energy-loss spectrum. Theoretical calculations are performed using the ab initio pseudopotential density functional method, in which we employ the Perdew-Burke-Eruzerhof form of the generalized gradient approximation available in the CASTEP code together with plane wave basis sets for expanding the periodic electron density. Both structures are optimized under the respective structural phase transition pressures; for the $B1$ structure it is $9\phantom{\rule{0.3em}{0ex}}\mathrm{GPa}$, which has been verified to be in agreement with theory [Jaffe et al., Phys. Rev. B 62, 1660 (2000)] and experiment [Desgreniers, Phys. Rev. B 58, 14102 (1998)], while for the $B2$ structure a transition pressure of $256\phantom{\rule{0.3em}{0ex}}\mathrm{GPa}$ is predicted in theory [Jaffe et al., Phys. Rev. B 62, 1660 (2000)]. We find that their electronic structures and optical properties under high pressure are quite different from those under ambient pressure.