The structural transformation and electronic structure of ZnO under hydrostatic pressure are investigated using the HSE06 range-separated hybrid functional.We show that wurtzite ZnO under pressure undergoes a structur...The structural transformation and electronic structure of ZnO under hydrostatic pressure are investigated using the HSE06 range-separated hybrid functional.We show that wurtzite ZnO under pressure undergoes a structural transition to a graphite-like phase.We also find that the band gap of wurtzite phase is always direct,whereas the new phase can display either direct or indirect band structure.Furthermore,the gap is greatly enhanced by pressure and no semi-metallic phase is observed.This is drastically different from our previous results of AlN and GaN[Appl.Phys.Lett.100(2012)022104].展开更多
基金Supported by the Fundamental Research Funds for the Central Universities under Grant No 2012LWB54.
文摘The structural transformation and electronic structure of ZnO under hydrostatic pressure are investigated using the HSE06 range-separated hybrid functional.We show that wurtzite ZnO under pressure undergoes a structural transition to a graphite-like phase.We also find that the band gap of wurtzite phase is always direct,whereas the new phase can display either direct or indirect band structure.Furthermore,the gap is greatly enhanced by pressure and no semi-metallic phase is observed.This is drastically different from our previous results of AlN and GaN[Appl.Phys.Lett.100(2012)022104].
