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First-principles calculations based on density functional theory have been carried out for the photovoltaic material CuGaSe 2 up to 100GPa to clarify its possible structural phase transitions and electronic properties. Energy–Volume analysis confirms that CuGaSe 2 transforms from the tetragonal I4¯2d structure to the cubic Fm3¯m structure at 11.87GPa with a volume reduction of 13.33%,...
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