Investigation of Physical Properties of the BaRu2As2 by Using Density Functional Theory

Ab initio pseudopotential calculations have been made to investigate structural, electronic, vibrational, and superconducting properties of BaRu2As2. Electronic results show that the calculated density of states at the Fermi level (N(EF)) is 1.79 states/eV and N(EF) is mainly contributed by Ru 4d states and As 4p states. A linear response approach is used to determine phonon dispersion curves and phonon density of states for this compound. The phonon dispersion curves and phonon density of states indicate the optimized structure of BaRu2As2 is dynamically stable. Furthermore, the linear response method and theMigdal-Eliashberg approach have been used to calculate electron-phonon matrix elements for BaRu2As2. By using these matrix elements, the average electron-phonon coupling parameter is found to be weak strength such as λ=0.21 . This result confirms that very small electron-phonon interaction occurring in this compound. This low value of (λ) explains the absence of conventional superconductivity up to 0.1 K in this compound