Conductance through 3d impurities in gold chains doped with oxygen

M. A. BARRAL; S. DI NAPOLI; G. BLESIO; P. ROURA-BAS; A. CAMJAYI; L. O. MANUEL; A.A. ALIGIA

JOURNAL OF CHEMICAL PHYSICS

AMER INST PHYSICS

Lugar: New York; Año: 2017 vol. 146 p. 92315 - 92315

0021-9606

Combining ab initio calculations and effective models derived from them, we discuss the electronic structure of oxygen doped gold chains when one Au atom is replaced by any transition-metal atom of the 3d series. The effect of O doping is to bring extended Au 5d xz and 5d yz states to the Fermi level, which together with the Au states of zero angular momentum projection leads to three possible channels for the screening of the magnetism of the impurity. For most 3d impurities the expectedphysics is similar to that of the underscreened Kondo model, with singular Fermi liquid behavior. For Fe and Co under a tetragonal crystal field introduced by leads, the system might display a non-Fermiliquid behavior. Ni and Cu impurities are described by a S = 1 two channel Kondo model and an SU(4) impurity Anderson model in the intermediate valence regime, respectively. In both cases, the system is a Fermi liquid, but the conductance shows some observable differences with the ordinary SU(2) Anderson model.