arXiv subjects

J. A. Alonso

Publications and source records attributed to J. A. Alonso.

43 records · Page 3Linked to original sources

arXiv2000

Static critical behavior of the ferromagnetic transition in LaMnO3.14 manganite

The ferromagnetic phase transition in LaMnO3.14 is investigated by measuring the dc magnetization as a function of magnetic field and temperature. Modified Arrott plot and Kouvel Fisher analysis yield estimates for the critical exponents beta, and gama, with values between that predicted for the Heisenberg model and mean field theory. At low fields we found an anomalous small value of beta, indicating that the critical behavior is influenced by the range of magnetic fields used.

cond-mat.stat-mech↗

arXiv2000

Tight Binding Molecular Dynamics Studies of Boron Assisted Nanotube Growth

In this paper we report a theoretical study of the effects of the presence of boron in growing carbon nanotubes. We employ a well established Tight Binding model to describe the interactions responsible for the energetics of these systems, combined with the Molecular Dynamics simulation technique and Structural Relaxation calculations. We find, in agreement with the previous theoretical/experimental work of Blase {\em et al.} [{\em Phys. Rev. Lett.} {\bf 83}, 5078 (1999)], that boron favors (n,0) (zig-zag) tubular structures over (n,n) (arm-chair) ones by stabilizing the zig-zag edge. Furthermore, it is shown that boron has the effect of delaying the tube closure process, a fact which could explain the improved aspect ratio experimentally observed in nanotubes synthesized in the presence of boron. Our dynamical simulations lead us to propose a mechanism through which this extension of the closure time can be explained.

cond-mat.mtrl-sci↗

arXiv2000

Density Functional Study of adsorption of molecular hydrogen on graphene layers

Density functional theory has been used to study the adsorption of molecular H2 on a graphene layer. Different adsorption sites on top of atoms, bonds and the center of carbon hexagons have been considered and compared. We conclude that the most stable configuration of H2 is physisorbed above the center of an hexagon. Barriers for classical diffusion are, however, very small.

physics.chem-ph↗

arXiv1999

Specific heat and magnetic order in LaMnO_{3+δ}

Magnetic and specific-heat measurements are performed in three different samples of LaMnO_{3+δ}, with δ=0.11, 0.15 and 0.26, presenting important disorder effects, such as carrier localization, due to high amounts of La and Mn vacancies. For the samples with δ=0.11 and 0.15, magnetic measurements show signatures of a two-step transition: as the temperature is lowered, the system enters a ferromagnetic phase followed by a disorder-induced cluster-glass state. Spin-wave-like contributions and an unexpected large linear term are observed in the specific heat as a function of temperature. In the sample with the highest vacancy content, δ=0.26, the disorder is sufficient to suppress even short-range ferromagnetic order and yield a spin-glass-like state.

cond-mat↗

arXiv1998

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.

physics.atm-clus↗

arXiv1997

Structure and Bonding in Small Neutral Alkali-Halide Clusters

The structural and bonding properties of small neutral alkali-halide clusters (AX)n, with n less than or equal to 10, A=Li, Na, K, Rb and X=F, Cl, Br, I, are studied using the ab initio Perturbed Ion (aiPI) model and a restricted structural relaxation criterion. A trend of competition between rock-salt and hexagonal ring-like isomers is found and discussed in terms of the relative ionic sizes. The main conclusion is that an approximate value of r_C/r_A=0.5 (where r_C and r_A are the cationic and anionic radii) separates the hexagonal from the rock-salt structures. The classical electrostatic part of the total energy at the equilibrium geometry is enough to explain these trends. The magic numbers in the size range studied are n= 4, 6 and 9, and these are universal since they occur for all alkali-halides and do not depend on the specific ground state geometry. Instead those numbers allow for the formation of compact clusters. Full geometrical relaxations are considered for (LiF)n (n=3-7) and (AX)_3 clusters, and the effect of Coulomb correlation is studied in a few selected cases. These two effects preserve the general conclusions achieved thus far.

physics.atm-clus↗

arXiv1997

Theoretical Study of Small (NaI)n Clusters

A systematic theoretical study of stoichiometric clusters (NaI)n up to n=15 is performed using the ab initio Perturbed-Ion (PI) model. The structures obtained are compared to previous pair potential results, and observed differences between (NaI)n clusters and previous ab initio results for other alkali halide clusters are discussed. (NaI)n clusters with n up to 15 do not show yet a marked preference for geometries which are fragments of the bulk lattice. Instead, stacks of hexagonal rings or more open structures are obtained as ground structures in clusters with n=3, 6, 7, 9, 10, 12, 13 and 15, indicating that convergence to bulk structure is not achieved yet at this size range. Low lying isomers which are fragments of the crystal lattice exist, nevertheless, for those cases. The binding energies show that clusters with n=(4), 6, 9 and 12 molecules are specially stable. The binding energy has been decomposed in contributions which allow for an intuitive interpretation. Some electronic properties like ionization potentials and electronic energy levels are also studied.

physics.atm-clus↗