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- W2302023536 abstract "Phase transition and band structure of Cu2O are systematically investigated by using the HSE06 range-separated hybrid functional. Cubic Cu2O under pressure transforms to the metastable hexagonal phase. Our further investigations reveal that the first-order phase transition is driven by the elastic and dynamical instabilities. Furthermore, the stable band gap of cubic phase is always direct and greatly enhanced by pressure, whereas the hexagonal phase shows the semi-metallic band structure." @default.
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- W2302023536 date "2014-11-01" @default.
- W2302023536 modified "2023-10-14" @default.
- W2302023536 title "Pressure-Induced Cubic-to-Hexagonal Phase Transition in Cu <sub>2</sub> O" @default.
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