arXiv subjects

A. H. Romero

Publications and source records attributed to A. H. Romero.

32 records · Page 2Linked to original sources

arXiv2008

Lattice Properties of PbX (X = S, Se, Te): Experimental Studies and ab initio Calculations Including Spin-Orbit Effects

During the past five years the low temperature heat capacity of simple semiconductors and insulators has received renewed attention. Of particular interest has been its dependence on isotopic masses and the effect of spin- orbit coupling in ab initio calculations. Here we concentrate on the lead chalcogenides PbS, PbSe and PbTe. These materials, with rock salt structure, have different natural isotopes for both cations and anions, a fact that allows a systematic experimental and theoretical study of isotopic effects e.g. on the specific heat. Also, the large spin-orbit splitting of the 6p electrons of Pb and the 5p of Te allows, using a computer code which includes spin-orbit interaction, an investigation of the effect of this interaction on the phonon dispersion relations and the temperature dependence of the specific heat and on the lattice parameter. It is shown that agreement between measurements and calculations significantly improves when spin-orbit interaction is included.

cond-mat.mtrl-sci↗

arXiv2007

Temperature-dependent Raman scattering of natural and isotopically substituted PbS

Lead sulfide is an important semiconductor that has found technological applications for over a century. Raman spectroscopy, a standard tool for the investigation and characterization of semiconductors, has limited application to this material because of the forbidden nature of its first order scattering and its opacity to visible lasers. Nevertheless, useful vibrational spectra from two-phonon processes are obtained with red lasers, probably because of a resonance in the concomitant electronic transitions. Here we report temperature dependent spectra, covering the 10-300 K range, for two samples with different sulfur isotopic compositions. The results are analyzed by comparison with ab initio calculations of the lattice dynamics of PbS and the corresponding densities of one and two-phonon states. Emphasis is placed on the analysis of the two phonon band centered at ~430 cm-1.

cond-mat.mtrl-sci↗

arXiv2007

Effect of the spin-orbit interaction on the thermodynamic properties of crystals: The specific heat of bismuth

In recent years, there has been increasing interest in the specific heat $C$ of insulators and semiconductors because of the availability of samples with different isotopic masses and the possibility of performing \textit{ab initio} calculations of its temperature dependence $C(T)$ using as a starting point the electronic band structure. Most of the crystals investigated are elemental (e.g., germanium) or binary (e.g., gallium nitride) semiconductors. The initial electronic calculations were performed in the local density approximation and did not include spin-orbit interaction. Agreement between experimental and calculated results was usually found to be good, except for crystals containing heavy atoms (e.g., PbS) for which discrepancies of the order of 20% existed at the low temperature maximum found for $C/T^3$. It has been conjectured that this discrepancies result from the neglect of spin-orbit interaction which is large for heavy atoms ($Δ_0\sim$1.3eV for the $p$ valence electrons of atomic lead). Here we discuss measurements and \textit{ab initio} calculations of $C(T)$ for crystalline bismuth ($Δ_0\sim$1.7 eV), strictly speaking a semimetal but in the temperature region accessible to us ($T >$ 2K) acting as a semiconductor. We extend experimental data available in the literature and notice that the \textit{ab initio} calculations without spin-orbit interaction exhibit a maximum at $\sim$8K, about 20% lower than the measured one. Inclusion of spin-orbit interaction decreases the discrepancy markedly: The maximum of $C(T)$ is now only 7% larger than the measured one. Exact agreement is obtained if the spin-orbit hamiltonian is reduced by a factor of $\sim$0.8.

cond-mat.mtrl-sci↗

arXiv2007

Heat Capacity of PbS: Isotope Effects

In recent years, the availability of highly pure stable isotopes has made possible the investigation of the dependence of the physical properties of crystals, in particular semiconductors, on their isotopic composition. Following the investigation of the specific heat ($C_p$, $C_v$) of monatomic crystals such as diamond, silicon, and germanium, similar investigations have been undertaken for the tetrahedral diatomic systems ZnO and GaN (wurtzite structure), for which the effect of the mass of the cation differs from that of the anion. In this article we present measurements for a semiconductor with rock salt structure, namely lead sulfide. Because of the large difference in the atomic mass of both constituents ($M_{\rm Pb}$= 207.21 and ($M_{\rm S}$=32.06 a.m.u., for the natural isotopic abundance) the effects of varying the cation and that of the anion mass are very different for this canonical semiconductor. We compare the measured temperature dependence of $C_p \approx C_v$, and the corresponding derivatives with respect to ($M_{\rm Pb}$ and $M_{\rm S}$), with \textit{\textit{ab initio}} calculations based on the lattice dynamics obtained from the local density approximation (LDA) electronic band structure. Quantitative deviations between theory and experiment are attributed to the absence of spin-orbit interaction in the ABINIT program used for the electronic band structure calculations.

cond-mat.mtrl-sci↗

arXiv2004

From subdiffusion to superdiffusion of particles on solid surfaces

We present a numerical and partially analytical study of classical particles obeying a Langevin equation that describes diffusion on a surface modeled by a two dimensional potential. The potential may be either periodic or random. Depending on the potential and the damping, we observe superdiffusion, large-step diffusion, diffusion, and subdiffusion. Superdiffusive behavior is associated with low damping and is in most cases transient, albeit often long. Subdiffusive behavior is associated with highly damped particles in random potentials. In some cases subdiffusive behavior persists over our entire simulation and may be characterized as metastable. In any case, we stress that this rich variety of behaviors emerges naturally from an ordinary Langevin equation for a system described by ordinary canonical Maxwell-Boltzmann statistics.

cond-mat.stat-mech↗

arXiv2003

Diffusion on a solid surface: Anomalous is normal

We present a numerical study of classical particles diffusing on a solid surface. The particles' motion is modeled by an underdamped Langevin equation with ordinary thermal noise. The particle-surface interaction is described by a periodic or a random two dimensional potential. The model leads to a rich variety of different transport regimes, some of which correspond to anomalous diffusion such as has recently been observed in experiments and Monte Carlo simulations. We show that this anomalous behavior is controlled by the friction coefficient, and stress that it emerges naturally in a system described by ordinary canonical Maxwell-Boltzmann statistics.

cond-mat.stat-mech↗

arXiv2000

Pinholes May Mimic Tunneling

Interest in magnetic-tunnel junctions has prompted a re-examination of tunneling measurements through thin insulating films. In any study of metal-insulator-metal trilayers, one tries to eliminate the possibility of pinholes (small areas over which the thickness of the insulator goes to zero so that the upper and lower metals of the trilayer make direct contact). Recently, we have presented experimental evidence that ferromagnet-insulator-normal trilayers that appear from current-voltage plots to be pinhole-free may nonetheless in some cases harbor pinholes. Here, we show how pinholes may arise in a simple but realistic model of film deposition and that purely classical conduction through pinholes may mimic one aspect of tunneling, the exponential decay in current with insulating thickness.

cond-mat.mtrl-sci↗

arXiv2000

Harvesting Thermal Fluctuations: Activation Process Induced by a Nonlinear Chain in Thermal Equilibrium

We present a model in which the immediate environment of a bistable system is a molecular chain which in turn is connected to a thermal environment of the Langevin form. The molecular chain consists of masses connected by harmonic or by anharmonic springs. The distribution, intensity, and mobility of thermal fluctuations in these chains is strongly dependent on the nature of the springs and leads to different transition dynamics for the activated process. Thus, all else (temperature, damping, coupling parameters between the chain and the bistable system) being the same, the hard chain may provide an environment described as diffusion-limited and more effective in the activation process, while the soft chain may provide an environment described as energy-limited and less effective. The importance of a detailed understanding of the thermal environment toward the understanding of the activation process itself is thus highlighted.

cond-mat.stat-mech↗

arXiv1999

Enhanced Pulse Propagation in Non-Linear Arrays of Oscillators

The propagation of a pulse in a nonlinear array of oscillators is influenced by the nature of the array and by its coupling to a thermal environment. For example, in some arrays a pulse can be speeded up while in others a pulse can be slowed down by raising the temperature. We begin by showing that an energy pulse (1D) or energy front (2D) travels more rapidly and remains more localized over greater distances in an isolated array (microcanonical) of hard springs than in a harmonic array or in a soft-springed array. Increasing the pulse amplitude causes it to speed up in a hard chain, leaves the pulse speed unchanged in a harmonic system, and slows down the pulse in a soft chain. Connection of each site to a thermal environment (canonical) affects these results very differently in each type of array. In a hard chain the dissipative forces slow down the pulse while raising the temperature speeds it up. In a soft chain the opposite occurs: the dissipative forces actually speed up the pulse while raising the temperature slows it down. In a harmonic chain neither dissipation nor temperature changes affect the pulse speed. These and other results are explained on the basis of the frequency vs energy relations in the various arrays.

cond-mat.stat-mech↗

arXiv1999

Electron-Phonon Correlations, Polaron Size, and the Nature of the Self-Trapping Transition

We analyze electron-phonon correlation functions measured in 1D polaron ground states of the Holstein Hamiltonian using the Global-Local variational method. The spatial collapse of electron-phonon correlations is found to occur in concert with transition behavior in other polaron properties, providing mutually confirming evidence for a self-trapping line in 1D. The spatial extent of electron-phonon correlations is used to quantify polaron size, and is analyzed over a wide range of parameters. Distinct scaling behaviors are found to be characteristic of the region below the self-trapping transition and above it, contrary to some widely-held expectations and leading naturally to the notion of the polaron size as an order parameter for a self-trapping transition that becomes critical in the adiabatic limit.

cond-mat.supr-con↗

arXiv1999

One-Dimensional Arrays of Oscillators: Energy Localization in Thermal Equilibrium

All systems in thermal equilibrium exhibit a spatially variable energy landscape due to thermal fluctuations. Thus at any instant there is naturally a thermodynamically driven localization of energy in parts of the system relative to other parts of the system. The specific characteristics of the spatial landscape such as, for example, the energy variance, depend on the thermodynamic properties of the system and vary from one system to another. The temporal persistence of a given energy landscape, that is, the way in which energy fluctuations (high or low) decay toward the thermal mean, depends on the dynamical features of the system. We discuss the spatial and temporal characteristics of spontaneous energy localization in 1D anharmonic chains in thermal equilibrium.

cond-mat.stat-mech↗

arXiv1999

The Self-Trapping Line of the Holstein Molecular Crystal Model in One Dimension

The ground state of the Holstein molecular crystal model in one dimension is studied using the Global-Local variational method, analyzing in particular the total energy, kinetic energy, phonon energy, and interaction energy over a broad region of the polaron parameter space. Through the application of objective criteria, a unique curve is identified that simply, accurately, and robustly locates the self-trapping transition separating small polaron and large polaron behavior.

cond-mat↗

arXiv1998

Nonclassical Kinetics in Constrained Geometries: Initial Distribution Effects

We present a detailed study of the effects of the initial distribution on the kinetic evolution of the irreversible reaction A+B -> 0 in one dimension. Our analytic as well as numerical work is based on a reaction-diffusion model of this reaction. We focus on the role of initial density fluctuations in the creation of the macroscopic patterns that lead to the well-known kinetic anomalies in this system. In particular, we discuss the role of the long wavelength components of the initial fluctuations in determining the long-time behavior of the system. We note that the frequently studied random initial distribution is but one of a variety of possible distributions leading to interesting anomalous behavior. Our discussion includes an initial distribution with correlated A-B pairs and one in which the initial distribution forms a fractal pattern. The former is an example of a distribution whose long wavelength components are suppressed, while the latter exemplifies one whose long wavelength components are enhanced, relative to those of the random distribution.

physics.chem-ph↗

arXiv1998

Electronic Kinetic Energy in the Polaron Ground State and the Location of the Self-Trapping Transition

In this paper we discuss the electronic kinetic energy in the ground state of the Holstein Hamiltonian in one space dimension using the Global-Local variational method together with perturbation theory at weak and strong coupling. The electronic kinetic energy is detailed over a broad region of the polaron parameter space, and is analyzed to accurately determine the location of the self-trapping transition. The self-trapping line so determined separates the small polaron regime from the large polaron regime, constituting a polaron phase diagram.

cond-mat↗