Pressure-Induced Cubic-to-Hexagonal Phase Transition in Cu2 O
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
Abstract ：Phase transition and band structure of Cu2 O are systematically investigated by using the HSE06 range-separated hybrid functional. Cubic Cu2 O 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.
出版日期: 2014-11-28
:
77.80.bn
(Strain and interface effects)
64.70.-p
(Specific phase transitions)
71.20.-b
(Electron density of states and band structure of crystalline solids)
引用本文:
. [J]. 中国物理快报, 2014, 31(11): 117701-117701.
2 O. Chin. Phys. Lett., 2014, 31(11): 117701-117701.
链接本文:
https://cpl.iphy.ac.cn/CN/10.1088/0256-307X/31/11/117701
或
https://cpl.iphy.ac.cn/CN/Y2014/V31/I11/117701
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2014, Vol. 31 
