Ballistic conductance of oxygen and sulfur-incorporated zigzag Au atomic wires

We study the effects of oxygen and sulfur impurity atoms on the electronic structure and ballistic conductance of zigzag-shaped Au monoatomic wires by a first-principles calculation based on the embedded Green's-function technique. In contrast to the straight wires in which the O 2p (S 3p) states form doubly degenerate sharp pi resonant levels at the Fermi energy (E-F), one of them is broadened due to symmetry lowering accompanied by zigzag deformations, shifts to lower energies, and exhibits a Fano-type resonance dip in the ballistic conductance. The other state, which does not couple with the Au 6s-like band, remains a sharp resonant peak at E-F in the density of states and in the conductance. It splits into two peaks corresponding to majority and minority spin electrons when spin polarization is taken into consideration.