Revisiting the ground state phase stability of super-heavy element Flerovium

Abstract

Abstract We apply density-functional theory (DFT) using full potential linearized augmented plane wave (FP-LAPW) method to revisiting the electronic structure properties of super-heavy element 114, namely Flerovium (Fl). For the structural properties, among the four phases investigated here (fcc, bcc, hcp, and sc), we found that the face-centered-cubic phase is the ground state of Fl, discarding the hexago- nal-close-packed ground state phase found previously. Interestingly, it is found that the bcc phase competes strongly with the fcc phase for the ground stability, since the total energy difference between the fcc and bcc structures are extremely small (~1 meV). The other structures (i.e. hcp and sc) remain energetically higher, and thus do not compete for the phase stability of this element. The lattice dynamics calculations provide strong support for the calculated static ground state phase of super-heavy element 114, capturing the dynamical stability of the face-centered cubic phase and the dynamical instability of the body-centered cubic phase.