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Abstract In the present study, we extensively explored the crystal structures of Cu2O on increasing the pressure from 0 GPa to 24 GPa using the first-principles density functional calculations. A series of… Click to show full abstract
Abstract In the present study, we extensively explored the crystal structures of Cu2O on increasing the pressure from 0 GPa to 24 GPa using the first-principles density functional calculations. A series of pressure-induced structure phase transitions of Cu2O are examined. The calculated results show that the phase transitions (Pn-3m phase → R-3m phase → P-3m1 phase) occur at 5 GPa and 12 GPa, respectively. The P-3m1 phase is found to be the metallic phase via band-gap closure under high pressure.
Keywords:
phase;
pressure phase;
phase transitions;
high pressure;
gpa;
pressure
Journal Title: Solid State Sciences
Year Published: 2017
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Journal Title: Solid State Sciences
Year Published: 2017
Link to full text (if available)
Share on Social Media: Sign Up to like & get
recommendations!