Vibrational spectra of Ruthenium Carbide structures yielded by the structure search employing evolutionary algorithm

Abstract

Out of the three dynamically stable structures of Ruthenium Carbides yielded by the exhaustive structure search employing evolutionary algorithm, Born effective charges are computed for the semiconducting RuC in Zinc blende structure using density functional perturbation theory. Using the phonon frequencies and the Born effective charge tensors of Ru and C in this structure, infrared spectrum is generated for this system. Computations of these dynamical quantities and IR spectra from first principles can be helpful in the unambiguous determination of the stoichiometry and structure by comparison of the experimental measurements with the computational predictions. The positive formation energies of the three systems show that high pressure and possibly high temperature may be necessary for their synthesis. Formation energies of these systems at different pressures are computed. One of the structurally stable systems, Ru<inf>3</inf>C with hexagonal structure (P6¯m2), has negative formation energy at 200 GPa. The system reported from the first synthesis of Ruthenium Carbide also has the same symmetry, though it has a different stoichiometry. © 2015 Elsevier Ltd. All rights reserved.