Tight-Binding Description of Tic_{x}

Abstract

A parametrized non-orthogonal tight-binding (TB) method combined with the coherent-potential-approximation is applied to the study of the electronic structure of disordered off-stoichiometric TiC x , the lattice relaxation and the electronic spectra of the TiC (001) surface, the local relaxation and energetic states of TiC structures with one or two vacancies in both the non-metal and metal sublattices. The calculated results are in good agreement with available experimental and theoretical data. The importance of the overlap matrix elements of the TB Hamiltonian in describing the electronic structure of this class of compounds is emphasized.

TiCx–Ti2C nanocrystals and epitaxial graphene-based lamellae by pulsed laser ablation of bulk TiC in vacuum

“…Such inhomogeneity can be attributed to anisotropic stress induced by the PLA process and/or a capillarity effect. Alternatively, a Ti dopant below the present detection limit would cause distortion and hence, varied interspacings of the turbostratic graphene-based lamellae according to theoretical calculations using the tight-binding model 25 or pseudopotential plane wave and FP-LMTO method. 24 It is noteworthy that the 2-D turbostratic graphene-based lamellae and the encapsulated δ/δ′/δ″ nanocondensates are in artificial epitaxy.…”