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].
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机译：Molecular Structure-Property Engineering of Low-Band-Gap Copolymers, Based on Fluorene, for Efficient Bulk Heterojunction Solar Cells: A Density Functional Theory Study
机译：New Findings from University of Delaware in Machine Learning Provides New Insights (Predicting Band Gaps and Band-edge Positions of Oxide Perovskites Using Density Functional Theory and Machine Learning)
