Pressure-induced structural phase transition in wide-gap molecular solid CF4

Properties of materials are rather interesting under pressure, and much attention has been paid to structural transition induced by pressure. Here the high-pressure behavior of CF4 has been investigated between 0 and 150 GPa using the first-principles methods. Two structures with C2/c and P21/c symmetries are stable at 0–4.8 and 4.8–22.1 GPa. The lattice parameters agree with the experimental results. Besides, another low-enthalpy structure with space group I 4 ¯ 2 m is favored above 108.3 GPa. Phonon calculations also confirm its dynamical stability. This new high pressure phase of CF4 may therefore stimulate the experimental work. The electronic structures indicate that CF4 is a molecular solid under very high pressure.