Ab initio investigations of optical properties of the high-pressure phases of ZnO
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 pseudopotcntial density functional method, in which we employ the Pcrdew-Burkc-Eruzcrhof 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 (he B1 structure it is 9 GPa. which has been verified to be in agreement with theory Jaffe et al., Phys. Rev. B 62, 1660 (2000) and experiment Dcsgrenicrs. Phys. Rev. B 58, 14102 (1998). while for the B2 structure a transition pressure of 256 GPa is predicted in theory Jaffc et al., Phys. Rev. B 62, 1660 (2000). We find that their electronic structures and optical properties under high pressure arc quite different from those under ambient pressure.
Jian Sun Hui-Tian Wang Julong He Yongjun Tian
National Laboratory of Solid State Microstructures and Department of Physics, Nanjing University, Na Key Laboratory of Metastable Materials Science and Technology, Yanslian University, Qinhuangdao 0660
国际会议
杭州
英文
33-37
2007-04-01（万方平台首次上网日期，不代表论文的发表时间）