Margine, E.R.E.R.MargineKolmogorov, A.N.A.N.KolmogorovReese, M.M.ReeseMrovec, M.M.MrovecElsässer, C.C.ElsässerMeyer, B.B.MeyerDrautz, R.R.DrautzPettifor, D.G.D.G.Pettifor2022-03-042022-03-042011https://publica.fraunhofer.de/handle/publica/22628410.1103/PhysRevB.84.1551202-s2.0-80455145422We develop p-d orthogonal tight-binding (OTB) models for the description of TiCx and TiNx compounds in the 1.0>x>0.5 composition range. For the parametrization of bond integrals we use a recently developed method allowing projection of the one-electron wave functions obtained within the density functional theory onto optimized atom-centered orbitals. The performance of the OTB models is investigated for a wide range of properties: binding energy of elements and compounds, density of states, formation energy of vacancy-ordered defects, elastic constants, and phonon dispersions. The models provide a good description of the ground state properties at 1:1 composition and show a fair transferability for various atomic environments in elemental and binary phases.en620530journal article