On the dynamical stability of ferromagnetic Ru and Os in the bct structure: a first-principles study

摘要

Recent theoretical studies have predicted magnetic states for Ru and Os in the body-centred tetragonal structure (bct) with c/a < 1. In this study, we present first principles calculations of the phonon dispersion for ferromagnetic Ru-and Os-bct along the epitaxial and uniaxial Bain paths, to evaluate their dynamical stability. The phonon dispersions were computed using the density functional perturbation theory, including the gradient corrections to the exchange-correlation functional within the plane-waves ultrasoft-pseudopotential approximation. The phonon dispersion for the local minimum in the Bain path with c/a < 1 as well as the uniaxial and epitaxial strained structures are analysed. We find imaginary frequencies along different directions of the Brillouin zone, which indicates that both systems are dynamically unstable. Consequently, ferromagnetic Ru and Os in the bct with c/a < 1 are not truly metastable phases.