132 research outputs found
Ab initio calculations of structures and stabilities of (NaI)_nNa+ and (CsI)_nCs+ cluster ions
Ab initio calculations using the Perturbed Ion model, with correlation
contributions included, are presented for nonstoichiometric (NaI)_nNa+ and
(CsI)_nCs+ (n=1-14) cluster ions. The ground state and several low-lying
isomers are identified and described. Rocksalt ground states are common and
appear at cluster sizes lower than in the corresponding neutral systems. The
most salient features of the measured mobilities seem to be explained by
arguments related to the changes of the compactness of the clusters as a
function of size. The stability of the cluster ions against evaporation of a
single alkali halide molecule shows variations that explain the enhanced
stabilities found experimentally for cluster sizes n=4, 6, 9, and 13. Finally,
the ionization energies and the orbital eigenvalue spectrum of two (NaI)_13Na+
isomers are calculated and shown to be a fingerprint of the structure.Comment: 8 pages plus 13 postscript figures, LaTeX. Accepted for publication
in Phys, Rev. B; minor changes including a more complete comparison to pair
potential result
Electron Confinement Induced by Diluted Hydrogen-like Ad-atoms in Graphene Ribbons
We report the electronic properties of two-dimensional systems made of
graphene nanoribbons which are patterned with ad-atoms in two separated
regions. Due to the extra electronic confinement induced by the presence of the
impurities, we find resonant levels, quasi-bound and impurity-induced localized
states, which determine the transport properties of the system. Regardless of
the ad-atom distribution in the system, we apply band-folding procedures to
simple models and predict the energies and the spatial distribution of those
impurity-induced states. We take into account two different scenarios: gapped
graphene and the presence of randomly distributed ad-atoms in a low dilution
regime. In both cases the defect-induced resonances are still detected. Our
findings would encourage experimentalist to synthesize these systems and
characterize their quasi-localized states employing, for instance, scanning
tunneling spectroscopy (STS). Additionally, the resonant transport features
could be used in electronic applications and molecular sensor devices.Comment: 12 pages, 11 figures, submitted (minor changes
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
Magnetic anisotropy in Ni2MnGa
We study here, within the density-functional theory, the magnetic anisotropy energy (MAE) in Ni2MnGa which is a prototype of a magnetic shape-memory alloy. We calculate the MAE, which is a key property for the magnetic shape-memory effect, for tetragonal structure with different ratios of the c and a lattice constants, reproducing the experimental easy axes both in compression and elongation of the structure. Good agreement between the theory and the experiments in the actual values of the MAE is also found when the nonstoichiometry of the experimental samples is modeled with a simple rigid band approximation. In addition, we estimate the magnetostriction coefficient, confirming the difference between the ordinary magnetostriction and the magnetic shape-memory effect. Equally important, we study the microscopic origin of the MAE in Ni2MnGa with the spin density and the orbital moment anisotropy and extend the analysis of the orbital moment anisotropy to the ternary compounds. These results show that the largest contribution to the MAE comes from Ni, in spite of the larger magnetic moment in the Mn sites.Peer reviewe
Charging mechanism for the bond elongation observed in suspended chains of gold atoms
Abnormally large bond lengths (3.5–5.0Å) between gold atoms forming small chains suspended between two electrodes have been observed in some experiments. Using the density functional theory we explore the possibility that the elongation could arise from the electrical charging of the chains induced in nonequilibrium by the electron beam of the transmission electron microscope used to image the nanowires in those experiments.Peer reviewe
Coexistence of ferro- and antiferromagnetic order in Mn-doped NiMnGa
Ni-Mn-Ga is interesting as a prototype of a magnetic shape-memory alloy
showing large magnetic field induced strains. We present here results for the
magnetic ordering of Mn-rich Ni-Mn-Ga alloys based on both experiments and
theory. Experimental trends for the composition dependence of the magnetization
are measured by a vibrating sample magnetometer (VSM) in magnetic fields of up
to several tesla and at low temperatures. The saturation magnetization has a
maximum near the stoichiometric composition and it decreases with increasing Mn
content. This unexpected behaviour is interpreted via first-principles
calculations within the density-functional theory. We show that extra Mn atoms
are antiferromagnetically aligned to the other moments, which explains the
dependence of the magnetization on composition. In addition, the effect of Mn
doping on the stabilization of the structural phases and on the magnetic
anisotropy energy is demonstrated.Comment: 4 pages, 3 figure
Differential protein expression analysis to study the pathogenicity of the protozoa parasite Trichomonas Gallinae
Comunicaciones a congreso
- …