arXiv subjects

Carlos P. Herrero

Publications and source records attributed to Carlos P. Herrero.

At least 55 records · Page 3Linked to original sources

arXiv2009

Vibrational properties and diffusion of hydrogen on graphene

Hydrogen and deuterium chemisorption on a single layer of graphene has been studied by path-integral molecular dynamics simulations. Finite-temperature properties of these point defects were analyzed in the range from 200 to 1500 K, by using a tight-binding potential fitted to density-functional calculations. On one side, vibrational properties of the adatoms are studied at their equilibrium positions, linked to C atoms. The vibrations display an appreciable anharmonicity, as derived from comparison between kinetic and potential energy, as well as between vibrational energy for hydrogen and deuterium. On the other side, adatom motion has been studied by quantum transition-state theory. At room temperature, quantum effects are found to enhance the hydrogen diffusivity on the graphene sheet by a factor of 20.

cond-mat.mtrl-sci↗

arXiv2009

Isotope effects on the lattice parameter of cubic SiC

Path-integral molecular dynamics simulations in the isothermal-isobaric (NPT) ensemble have been carried out to study the dependence of the lattice parameter of 3C-SiC upon isotope mass. This computational method allows a quantitative and nonperturbative study of such anharmonic effect. Atomic nuclei were treated as quantum particles interacting via a tight-binding-type potential. At 300 K, the difference Delta a between lattice parameters of 3C-SiC crystals with 12C and 13C amounts to 2.1 x 10^{-4} A. The effect due to Si isotopes is smaller, and amounts to 3.5 x 10^{-5} A when replacing 28Si by 29Si. Results of the PIMD simulations are interpreted in terms of a quasiharmonic approximation for the lattice vibrations.

cond-mat.mtrl-sci↗

arXiv2008

Compressibility of solid helium

The compressibility of solid helium (3He and 4He) in the hcp and fcc phases has been studied by path-integral Monte Carlo. Simulations were carried out in both canonical (NVT) and isothermal-isobaric (NPT) ensembles at temperatures between 10 and 300 K, showing consistent results in both ensembles. For pressures between 4 and 10 GPa, the bulk modulus B is found to decrease by about 10 %, when temperature increases from the low-temperature limit to the melting temperature. The isotopic effect on the bulk modulus of helium crystals has been quantified in a wide range of parameters. At 25 K and pressures on the order of 1 GPa, the relative difference between 3He and 4He amounts to about 2 %. The thermal expansion has been also quantified from results obtained in both NPT and NVT simulations.

cond-mat.mtrl-sci↗

arXiv2008

Path-integral molecular dynamics simulation of 3C-SiC

Molecular dynamics simulations of 3C-SiC have been performed as a function of pressure and temperature. These simulations treat both electrons and atomic nuclei by quantum mechanical methods. While the electronic structure of the solid is described by an efficient tight-binding Hamiltonian, the nuclei dynamics is treated by the path integral formulation of statistical mechanics. To assess the relevance of nuclear quantum effects, the results of quantum simulations are compared to others where either the Si nuclei, the C nuclei or both atomic nuclei are treated as classical particles. We find that the experimental thermal expansion of 3C-SiC is realistically reproduced by our simulations. The calculated bulk modulus of 3C-SiC and its pressure derivative at room temperature show also good agreement with the available experimental data. The effect of the electron-phonon interaction on the direct electronic gap of 3C-SiC has been calculated as a function of temperature and related to results obtained for bulk diamond and Si. Comparison to available experimental data shows satisfactory agreement, although we observe that the employed tight-binding model tends to overestimate the magnitude of the electron-phonon interaction. The effect of treating the atomic nuclei as classical particles on the direct gap of 3C-SiC has been assessed. We find that non-linear quantum effects related to the atomic masses are particularly relevant at temperatures below 250 K.

cond-mat.mtrl-sci↗

arXiv2008

Kinetic-growth self-avoiding walks on small-world networks

Kinetically-grown self-avoiding walks have been studied on Watts-Strogatz small-world networks, rewired from a two-dimensional square lattice. The maximum length L of this kind of walks is limited in regular lattices by an attrition effect, which gives finite values for its mean value < L >. For random networks, this mean attrition length < L > scales as a power of the network size, and diverges in the thermodynamic limit (large system size N). For small-world networks, we find a behavior that interpolates between those corresponding to regular lattices and randon networks, for rewiring probability p ranging from 0 to 1. For p < 1, the mean self-intersection and attrition length of kinetically-grown walks are finite. For p = 1, < L > grows with system size as N^{1/2}, diverging in the thermodynamic limit. In this limit and close to p = 1, the mean attrition length diverges as (1-p)^{-4}. Results of approximate probabilistic calculations agree well with those derived from numerical simulations.

cond-mat.dis-nn↗

arXiv2008

Antiferromagnetic Ising model in small-world networks

The antiferromagnetic Ising model in small-world networks generated from two-dimensional regular lattices has been studied. The disorder introduced by long-range connections causes frustration, which gives rise to a spin-glass phase at low temperature. Monte Carlo simulations have been carried out to study the paramagnetic to spin-glass transition, as a function of the rewiring probability p, which measures the disorder strength. The transition temperature Tc goes down for increasing disorder, and saturates to a value Tc ~ 1.7 J for p > 0.4, J being the antiferromagnetic coupling. For small p and at low temperature, the energy increases linearly with p. In the strong-disorder limit p=1, this model is equivalent to a short-range +-J spin glass in random networks.

cond-mat.dis-nn↗

arXiv2008

Molar volume of solid isotopic helium mixtures

Solid isotopic helium mixtures have been studied by path-integral Monte Carlo simulations in the isothermal-isobaric ensemble. This method allowed us to study the molar volume as a function of temperature, pressure, and isotopic composition. At 25 K and 0.2 GPa, the relative difference between molar volumes of isotopically-pure crystals of 3He and 4He is found to be about 3%. This difference decreases under pressure, and for 12 GPa it is smaller than 1%. For isotopically-mixed crystals, a linear relation between lattice parameters and concentrations of helium isotopes is found, in agreement with Vegard's law. The virtual crystal approximation, valid for isotopic mixtures of heavier atoms, does not give reliable results for solid solutions of helium isotopes.

cond-mat.mtrl-sci↗

arXiv2007

Diffusion of muonium and hydrogen in diamond

Jump rates of muonium and hydrogen in diamond are calculated by quantum transition-state theory, based on the path-integral centroid formalism. This technique allows us to study the influence of vibrational mode quantization on the effective free-energy barriers Delta F for impurity diffusion, which are renormalized respect to the zero-temperature classical calculation. For the transition from a tetrahedral (T) site to a bond-center (BC) position, Delta F is larger for hydrogen than for muonium, and the opposite happens for the transition from BC to T. The calculated effective barriers decrease for rising temperature, except for the muonium transition from T to BC sites. Calculated jump rates are in good agreement to available muon spin rotation data.

cond-mat.mtrl-sci↗

arXiv2006

Solid helium at high pressure: A path-integral Monte Carlo simulation

Solid helium (3He and 4He) in the hcp and fcc phases has been studied by path-integral Monte Carlo. Simulations were carried out in the isothermal-isobaric (NPT) ensemble at pressures up to 52 GPa. This allows one to study the temperature and pressure dependences of isotopic effects on the crystal volume and vibrational energy in a wide parameter range. The obtained equation of state at room temperature agrees with available experimental data. The kinetic energy, E_k, of solid helium is found to be larger than the vibrational potential energy, E_p. The ratio E_k/E_p amounts to about 1.4 at low pressures, and decreases as the applied pressure is raised, converging to 1, as in a harmonic solid. Results of these simulations have been compared with those yielded by previous path integral simulations in the NVT ensemble. The validity range of earlier approximations is discussed.

cond-mat.stat-mech↗

arXiv2006

Rare-gas solids under pressure: A path-integral Monte Carlo simulation

Rare-gas solids (Ne, Ar, Kr, and Xe) under hydrostatic pressure up to 30 kbar have been studied by path-integral Monte Carlo simulations in the isothermal-isobaric ensemble. Results of these simulations have been compared with available experimental data and with those obtained from a quasiharmonic approximation (QHA). This comparison allows us to quantify the overall anharmonicity of the lattice vibrations and its influence on several structural and thermodynamic properties of rare-gas solids. The vibrational energy increases with pressure, but this increase is slower than that of the elastic energy, which dominates at high pressures. In the PIMC simulations, the vibrational kinetic energy is found to be larger than the corresponding potential energy, and the relative difference between both energies decreases as the applied pressure is raised. The accuracy of the QHA increases for rising pressure.

cond-mat.mtrl-sci↗

arXiv2006

Hydrogen and muonium in diamond: A path-integral molecular dynamics simulation

Isolated hydrogen, deuterium, and muonium in diamond have been studied by path-integral molecular dynamics simulations in the canonical ensemble. Finite-temperature properties of these point defects were analyzed in the range from 100 to 800 K. Interatomic interactions were modeled by a tight-binding potential fitted to density-functional calculations. The most stable position for these hydrogenic impurities is found at the C-C bond center. Vibrational frequencies have been obtained from a linear-response approach, based on correlations of atom displacements at finite temperatures. The results show a large anharmonic effect in impurity vibrations at the bond center site, which hardens the vibrational modes with respect to a harmonic approximation. Zero-point motion causes an appreciable shift of the defect level in the electronic gap, as a consequence of electron-phonon interaction. This defect level goes down by 70 meV when replacing hydrogen by muonium.

cond-mat.mtrl-sci↗

arXiv2006

A path-integral molecular dynamics simulation of diamond

Diamond is studied by path integral molecular dynamics simulations of the atomic nuclei in combination with a tight-binding Hamiltonian to describe its electronic structure and total energy. This approach allows us to quantify the influence of quantum zero-point vibrations and finite temperatures on both the electronic and vibrational properties of diamond. The electron-phonon coupling mediated by the zero-point vibration reduces the direct electronic gap of diamond by 10 %. The calculated decrease of the direct gap with temperature shows good agreement with the experimental data available up to 700 K. Anharmonic vibrational frequencies of the crystal have been obtained from a linear-response approach based on the path integral formalism. In particular, the temperature dependence of the zone-center optical phonon has been derived from the simulations. The anharmonicity of the interatomic potential produces a red shift of this phonon frequency.At temperatures above 500 K, this shift is overestimated in comparison to available experimental data. The predicted temperature shift of the elastic constant c_{44} displays reasonable agreement with the available experimental results.

cond-mat.mtrl-sci↗

arXiv2005

Kinetic growth walks on complex networks

Kinetically grown self-avoiding walks on various types of generalized random networks have been studied. Networks with short- and long-tailed degree distributions $P(k)$ were considered ($k$, degree or connectivity), including scale-free networks with $P(k) \sim k^{-γ}$. The long-range behaviour of self-avoiding walks on random networks is found to be determined by finite-size effects. The mean self-intersection length of non-reversal random walks, $ $, scales as a power of the system size $N$: $ \sim N^β$, with an exponent $β= 0.5$ for short-tailed degree distributions and $β< 0.5$ for scale-free networks with $γ< 3$. The mean attrition length of kinetic growth walks, $ $, scales as $ \sim N^α$, with an exponent $α$ which depends on the lowest degree in the network. Results of approximate probabilistic calculations are supported by those derived from simulations of various kinds of networks. The efficiency of kinetic growth walks to explore networks is largely reduced by inhomogeneity in the degree distribution, as happens for scale-free networks.

cond-mat.dis-nn↗

arXiv2004

Self-avoiding walks on scale-free networks

Several kinds of walks on complex networks are currently used to analyze search and navigation in different systems. Many analytical and computational results are known for random walks on such networks. Self-avoiding walks (SAWs) are expected to be more suitable than unrestricted random walks to explore various kinds of real-life networks. Here we study long-range properties of random SAWs on scale-free networks, characterized by a degree distribution $P(k) \sim k^{-γ}$. In the limit of large networks (system size $N \to \infty$), the average number $s_n$ of SAWs starting from a generic site increases as $μ^n$, with $μ= < k^2 > / < k > - 1$. For finite $N$, $s_n$ is reduced due to the presence of loops in the network, which causes the emergence of attrition of the paths. For kinetic growth walks, the average maximum length, $< L >$, increases as a power of the system size: $< L > \sim N^α$, with an exponent $α$ increasing as the parameter $γ$ is raised. We discuss the dependence of $α$ on the minimum allowed degree in the network. A similar power-law dependence is found for the mean self-intersection length of non-reversal random walks. Simulation results support our approximate analytical calculations.

cond-mat.dis-nn↗

arXiv2004

Ising model in scale-free networks: A Monte Carlo simulation

The Ising model in uncorrelated scale-free networks has been studied by means of Monte Carlo simulations. These networks are characterized by a degree (or connectivity) distribution $P(k) \sim k^{-γ}$. The ferromagnetic-paramagnetic transition temperature has been studied as a function of the parameter $γ$. For $γ> 3$ our results agree with earlier analytical calculations, which found a phase transition at a temperature $T_c(γ)$ in the thermodynamic limit. For $γ\leq 3$, a ferromagnetic-paramagnetic crossover occurs at a size-dependent temperature $T_{co}$, and the system is in the ordered ferromagnetic state at any temperature for a system size $N \to \infty$. For $γ= 3$ and large enough $N$, the crossover temperature is found to be $T_{co} \approx A \ln N$, with a prefactor $A$ proportional to the mean degree. For $2 < γ< 3$, we obtain $T_{co} \sim < k > N^z$, with an exponent $z$ that decreases as $γ$ increases. This exponent is found to be lower than predicted by earlier calculations.

cond-mat.stat-mech↗

arXiv2004

Interplay between exchange interactions and charging effects in metallic grains

We study the effect of the exchange interactions in small superconducting grains near the Coulomb blockade regime. We extend the standard description of the grain in terms of a single collective variable, the charge and its conjugated phase, to include the spin degree of freedom. The suppression of spin fluctuations enhances the tendency towards Coulomb blockade. The effective charging energy and conductance are calculated numerically in the regime of large grain-lead coupling.

cond-mat.mes-hall↗

arXiv2003

Self-avoiding walks and connective constants in small-world networks

Long-distance characteristics of small-world networks have been studied by means of self-avoiding walks (SAW's). We consider networks generated by rewiring links in one- and two-dimensional regular lattices. The number of SAW's $u_n$ was obtained from numerical simulations as a function of the number of steps $n$ on the considered networks. The so-called connective constant, $μ= \lim_{n \to \infty} u_n/u_{n-1}$, which characterizes the long-distance behavior of the walks, increases continuously with disorder strength (or rewiring probability, $p$). For small $p$, one has a linear relation $μ= μ_0 + a p$, $μ_0$ and $a$ being constants dependent on the underlying lattice. Close to $p = 1$ one finds the behavior expected for random graphs. An analytical approach is given to account for the results derived from numerical simulations. Both methods yield results agreeing with each other for small $p$, and differ for $p$ close to 1, because of the different connectivity distributions resulting in both cases.

cond-mat.dis-nn↗

arXiv2002

Ising model in small-world networks

The Ising model in small-world networks generated from two- and three-dimensional regular lattices has been studied. Monte Carlo simulations were carried out to characterize the ferromagnetic transition appearing in these systems. In the thermodynamic limit, the phase transition has a mean-field character for any finite value of the rewiring probability p, which measures the disorder strength of a given network. For small values of p, both the transition temperature and critical energy change with p as a power law. In the limit p -> 0, the heat capacity at the transition temperature diverges logarithmically in two-dimensional (2D) networks and as a power law in 3D.

cond-mat.dis-nn↗