P6222 phase of yttrium above 206 GPa from first principles

Abstract

The structural phase transitions of yttrium under high pressure up to 300 GPa have been studied by using the first-principles, pseudopotential plane-wave method based on density functional theory. The experimental rare-earth structure sequence with increasing pressure is successfully reproduced. The yet unknown distorted face-centered cubic (dfcc) phase is determined to be of the R3̄m space group. In addition, the P6222 phase is predicted to be energetically more stable beyond the pressure range for dfcc. Accurate phonon-dispersion calculations demonstrate that the P6222 phase is dynamically stable beyond pressure of about 206 GPa. The corresponding projected band structures, density of states, and charge density differences are given in order to clarify the electronic origins of the stability of the P6 222 phase under pressure.