2004
DOI: 10.5488/cmp.7.1.79
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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 importanc… Show more

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Cited by 2 publications
(1 citation statement)
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References 62 publications
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“…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.…”
Section: Phase Transformation By the Pla Processmentioning
confidence: 99%
“…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.…”
Section: Phase Transformation By the Pla Processmentioning
confidence: 99%