| CONDENSED MATTER: ELECTRONIC STRUCTURE, ELECTRICAL, MAGNETIC, AND OPTICAL PROPERTIES |
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Pressure-Induced Cubic-to-Hexagonal Phase Transition in Cu2O |
| LIU Kun, DUAN Yi-Feng**, LV Dong, WU Hong-Bo, QIN Li-Xia, SHI Li-Wei, TANG Gang |
Department of Physics, China University of Mining and Technology, Xuzhou 221116
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| Cite this article: |
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LIU Kun, DUAN Yi-Feng, LV Dong et al 2014 Chin. Phys. Lett. 31 117701 |
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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.
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Published: 28 November 2014
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| PACS: |
77.80.bn
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(Strain and interface effects)
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64.70.-p
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(Specific phase transitions)
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71.20.-b
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(Electron density of states and band structure of crystalline solids)
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