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We present an experimental and theoretical study of the conductance and stability of Mg atomic-sized contacts. Using Mechanically Controllable Break Junctions (MCBJ), we have observed that the room temperature conductance histograms exhibit a series of peaks, which suggests the existence of a shell effect. Its periodicity, however, cannot be simply explained in terms of either an atomic or electronic shell effect. We have also found that at room temperature, contacts of the diameter of a single atom are absent. A possible interpretation could be the occurrence of a metal-to-insulator transition as the contact radius is reduced, in analogy with what it is known in the context of Mg clusters. However, our first principle calculations show that while an infinite linear chain can be insulating, Mg wires with larger atomic coordinations, as in realistic atomic contacts, are alwaysmetallic. Finally, at liquid helium temperature our measurements show that the conductance histogram is dominated by a pronounced peak at the quantum of conductance. This is in good agreement with our calculations based on a tight-binding model that indicate that the conductance of a Mg one-atom contact is dominated by a single fully open conduction channel., Comment: 14 pages, 5 figures

Recent experiments in ferromagnetic atomic-sized contacts have shown that the anisotropic magnetoresistance (AMR) is greatly enhanced and has an asymmetric angular dependence as compared with that of bulk samples. The origin of these effects is still under debate. In this work we present a theoretical analysis of the AMR in atomic contacts of the 3d ferromagnetic materials. Our results strongly suggest that the anomalous AMR stems from the reduced symmetry of the atomic contact geometries. We also present calculations supporting the idea that the pronounced voltage- and temperature dependence in some experiments can be attributed to impurities near the constrictions., Comment: 4 pages, 3 figures

Recently, different experiments on the transport through atomic-sized contacts made of ferromagnetic materials have produced contradictory results. In particular, several groups have reported the observation of half-integer conductance quantization, which requires having full spin polarization and perfectly conducting channels. Motivated by these surprising results, we have studied theoretically the conductance of ideal atomic contact geometries of the ferromagnetic 3d materials Fe, Co, and Ni using a realistic tight-binding model. Our analysis shows that in the absence of magnetic domains, the d bands of these transition metals play a key role in the electrical conduction. In the contact regime this fact has the following important consequences for the three materials: (i) there are partially open conduction channels and therefore conductance quantization is not expected, (ii) the conductance of the last plateau is typically above G_0=2e^2/h, (iii) both spin species contribute to the transport and thus there is in general no full current polarization, and (iv) both the value of the conductance and the current polarization are very sensitive to the contact geometry and to disorder. In the tunneling regime we find that a strong current polarization can be achieved., Comment: 9 pages, 5 figures

Conductance histograms are a valuable tool to study the intrinsic conduction properties of metallic atomic-sized contacts. These histograms show a peak structure, which is characteristic of the type of metal under investigation. Despite the enormous progress in the understanding of the electronic transport in metallic nanowires, the origin of this peak structure is still a basic open problem. In the present work we tackle this issue, extending our theoretical analysis of Au conductance histograms [Dreher et al., PRB 72, 075435 (2005)] to different types of metals, namely, Ag, Pt and ferromagnetic Ni. We combine classical molecular dynamics simulations of the breaking of nanocontacts with conductance calculations based on a tight-binding model. This combination gives us access to crucial information such as contact geometries, strain forces, minimum cross-sections, the conductance, transmissions of the individual conduction channels and, in the case of Ni, the spin polarization of the current. We shall also briefly discuss investigations of Al atomic-sized contacts. From our analysis we conclude that the differences in the histograms of these metals are due to (i) the very different electronic structures, which means different atomic orbitals contributing to the transport, and (ii) the different mechanical properties, which in a case like Pt lead to the formation of special structures, namely monoatomic chains. Of particular interest are results for Ni that indicate the absence of any conductance quantization, and show how the current polarization evolves (including large fluctuations) from negative values in thick contacts to even positive values in the tunneling regime after rupture of the contact. Finally, we also present a detailed analysis of the breaking forces of these metallic contacts., Comment: 22 pages, 19 figures

We calculate the effect of electron-vibration coupling on conduction through atomic gold wires, which was measured in the experiments of Agra\"it et al. [Phys. Rev. Lett. 88, 216803 (2002)]. The vibrational modes, the coupling constants, and the inelastic transport are all calculated using a tight-binding parametrization and the non-equilibrium Green function formalism. The electron-vibration coupling gives rise to small drops in the conductance at voltages corresponding to energies of some of the vibrational modes. We study systematically how the position and height of these steps vary as a linear wire is stretched and more atoms are added to it, and find a good agreement with the experiments. We also consider two different types of geometries, which are found to yield qualitatively similar results. In contrast to previous calculations, we find that typically there are several close-lying drops due to different longitudinal modes. In the experiments, only a single drop is usually visible, but its width is too large to be accounted for by temperature. Therefore, to explain the experimental results, we find it necessary to introduce a finite broadening to the vibrational modes, which makes the separate drops merge into a single, wide one. In addition, we predict how the signatures of vibrational modes in the conductance curves differ between linear and zigzag-type wires., Comment: 19 pages, 12 figures

We have determined the transmission coefficients of atomic-sized Zn contacts using a new type of breakjunction which contains a whisker as a central bridge. We find that in the last conductance plateau the transport is unexpectedly dominated by a well-transmitting single conduction channel. We explain the experimental findings with the help of a tight-binding model which shows that in an one-atom Zn contact the current proceeds through the 4s and 4p orbitals of the central atom., Comment: revtex4, 5 pages, 5 figures