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- W2091182023 abstract "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 $mathrm{O}phantom{rule{0.2em}{0ex}}2p$ $(mathrm{S}phantom{rule{0.2em}{0ex}}3p)$ states form doubly degenerate sharp $ensuremath{pi}$ 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 $mathrm{Au}phantom{rule{0.2em}{0ex}}6s$-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." @default.
- W2091182023 created "2016-06-24" @default.
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- W2091182023 date "2008-04-09" @default.
- W2091182023 modified "2023-10-16" @default.
- W2091182023 title "Ballistic conductance of oxygen and sulfur-incorporated zigzag Au atomic wires" @default.
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- W2091182023 doi "https://doi.org/10.1103/physrevb.77.155415" @default.
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