On the Single-Atom Conductance of Ti

Abstract

Using non-equilibrium Green's function method, we have theoretically investigated electron transmission through [0001]-, [1120]-, and [1100]-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