First-Principles Study of Substitutional Metal Impurities in Graphene: Structural, Electronic and Magnetic Properties

We present a theoretical study using density functional calculations of the structural, electronic and magnetic properties of 3d transition metal, noble metal and Zn atoms interacting with carbon monovacancies in graphene. We pay special attention to the electronic and magnetic properties of these substitutional impurities and found that they can be fully understood using a simple model based on the hybridization between the states of the metal atom, particularly the d shell, and the defect levels associated with an unreconstructed D3h carbon vacancy. We identify three different regimes associated with the occupation of different carbon-metal hybridized electronic levels: (i) bonding states are completely filled for Sc and Ti, and these impurities are non-magnetic; (ii) the non-bonding d shell is partially occupied for V, Cr and Mn and, correspondingly, these impurties present large and localized spin moments; (iii) antibonding states with increasing carbon character are progressively filled for Co, Ni, the noble metals and Zn. The spin moments of these impurities oscillate between 0 and 1 Bohr magnetons and are increasingly delocalized. The substitutional Zn suffers a Jahn-Teller-like distortion from the C3v symmetry and, as a consequence, has a zero spin moment. Fe occupies a distinct position at the border between regimes (ii) and (iii) and shows a more complex behavior: while is non-magnetic at the level of GGA calculations, its spin moment can be switched on using GGA+U calculations with moderate values of the U parameter.Comment: 13 figures, 4 tables. Submitted to Phys. Rev. B on September 26th, 200

Chandra and optical/IR observations of CXOJ1415.2+3610, a massive, newly discovered galaxy cluster at z~1.5

(Abridged) We report the discovery of CXO J1415.2+3610, a distant (z~1.5) galaxy cluster serendipitously detected in a deep, high-resolution Chandra observation targeted to study the cluster WARP J1415.1+3612 at z=1.03. This is the highest-z cluster discovered with Chandra so far. Moreover, the total exposure time of 280 ks with ACIS-S provides the deepest X-ray observation currently achieved on a cluster at z>1.5. We perform an X-ray spectral fit of the extended emission of the intracluster medium (ICM) with XSPEC, and we detect at a 99.5% confidence level the rest frame 6.7-6.9 keV Iron K_\alpha line complex, from which we obtain z_X=1.46\pm0.025. The analysis of the z-3.6\mu m color-magnitude diagram shows a well defined sequence of red galaxies within 1' from the cluster X-ray emission peak with a color range [5 < z-3.6 \mu m < 6]. The photometric redshift obtained by spectral energy distribution (SED) fitting is z_phot=1.47\pm 0.25. After fixing the redshift to z=1.46, we perform the final spectral analysis and measure the average gas temperature with a 20% error, kT=5.8^{+1.2}_{-1.0} keV, and the Fe abundance Z_Fe = 1.3_{-0.5}^{+0.8}Z_\odot. We fit the background subtracted surface brightness with a single beta--model out to 35" and derive the deprojected electron density profile. The ICM mass is 1.09_{-0.2}^{+0.3}\times 10^{13} M_\odot within 300 kpc. The total mass is M_{2500}= 8.6_{-1.7}^{+2.1} \times 10 ^{13} M_\odot for R_{2500}=(220\pm 55) kpc. Extrapolating the profile at larger radii we find M_{500}= 2.1_{-0.5}^{+0.7} \times 10 ^{14} M_\odot for R_{500} = 510_{-50}^{+55}$ kpc. This analysis establishes CXOJ1415.2+3610 as one of the best characterized distant galaxy clusters based on X-ray data alone.Comment: 12 pages, 9 figures, A\&A in press, minor modifications in the tex

Stability of conductance oscillations in monatomic sodium wires

We study the stability of conductance oscillations in monatomic sodium wires with respect to structural variations. The geometry, the electronic structure and the electronic potential of sodium wires suspended between two sodium electrodes are obtained from self-consistent density functional theory calculations. The conductance is calculated within the framework of the Landauer-B\"utttiker formalism, using the mode-matching technique as formulated recently in a real-space finite-difference scheme [Phys. Rev. B \textbf{70}, 195402 (2004)]. We find a regular even-odd conductance oscillation as a function of the wire length, where wires comprising an odd number of atoms have a conductance close to the quantum unit $G_0=e^2/\pi\hbar$, and even-numbered wires have a lower conductance. The conductance of odd-numbered wires is stable with respect to geometry changes in the wire or in the contacts between the wire and the electrodes; the conductance of even-numbered wires is more sensitive. Geometry changes affect the spacing and widths of the wire resonances. In the case of odd-numbered wires the transmission is on-resonance, and hardly affected by the resonance shapes, whereas for even-numbered wires the transmission is off-resonance and sensitive to the resonance shapes. Predicting the amplitude of the conductance oscillation requires a first-principles calculation based upon a realistic structure of the wire and the leads. A simple tight-binding model is introduced to clarify these results.Comment: 16 pages, 20 figure

Anomalous magnetotransport in wide quantum wells

We present magneto transport experiments of quasi 3D PbTe wide quantum wells. A plateau-like structure in the Hall resistance is observed, which corresponds to the Shubnikov de Haas oscillations in the same manner as known from the quantum Hall effect. The onsets of plateaux in Rxy do not correspond to 2D filling factors but coincide with the occupation of 3D (bulk-) Landau levels. At the same time a non-local signal is observed which corresponds to the structure in Rxx and Rxy and fulfils exactly the Onsager-Casimir relation (Rij,kl(B) = Rkl,ij(-B)). We explain the behaviour in terms of edge channel transport which is controlled by a permanent backscattering across a system of "percolative EC - loops" in the bulk region. Long range potential fluctuations with an amplitude of the order of the subband splitting are explained to play an essential role in this electron system.Comment: postscript file including 3 figs, 5 page