Abstract
Using non-equilibrium Green's function method, we have theoretically investigated electron transmission through [0001]-, [11-20]-, and [1-100]-oriented single-atom contacts (SACs) of Ti and found that all these SACs show transmission 2.3-2.4 at the Fermi level. The transmission sensitively varies with small perturbations of contact geometry but maintains its likeliest value at ∼ 2. Our results are compared with the experimental conductance histogram of Ti observed in our previous work (e-J. Surf. Sci. Nanotech. 12, 1 (2014)). [DOI: 10.1380/ejssnt.2015.435]
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