Accurate pseudopotential description of the GW bandstructure of ZnO

作者：Dixit H^*; Saniz R; Lamoen D; Partoens B

来源：Computer Physics Communications, 2011, 182(9): 2029-2031.

DOI：10.1016/j.cpc.2011.02.001

• ZnO
• GW approximation

We present the GW band structure of ZnO in its wurtzite (WZ), zincblende (ZB) and rocksalt (RS) phases at the Gamma point, calculated within the GW approximation. We have used a Zn(20+) pseudopotential which is essential for the adequate treatment of the exchange interaction in the self-energy. The accuracy of the pseudopotential used is also discussed. The effect of the p-d hybridization on the GW corrections to the band gap is correlated by comparing the ZB and RS phase.

• 出版日期2011-9