Nuclear Dynamics at the Balance Energy

We study the mass dependence of various quantities (like the average and maximum density, collision rate, participant-spectator matter, temperature as well as time zones for higher density) by simulating the reactions at the energy of vanishing flow. This study is carried out within the framework of Quantum Molecular Dynamics model. Our findings clearly indicate an existence of a power law in all the above quantities calculated at the balance energy. The only significant mass dependence was obtained for the temperature reached in the central sphere. All other quantities are rather either insensitive or depend weakly on the system size at balance energy. The time zone for higher density as well as the time of maximal density and collision rate follow a power law inverse to the energy of vanishing flow.Comment: 9 figures, Submitted to Phys. Rev.

On the balance energy and nuclear dynamics in peripheral heavy-ion collisions

We present here the system size dependence of balance energy for semi-central and peripheral collisions using quantum molecular dynamics model. For this study, the reactions of $Ne^{20}+Ne^{20}$, $Ca^{40}+Ca^{40}$, $Ni^{58}+Ni^{58}$, $Nb^{93}+Nb^{93}$, $Xe^{131}+Xe^{131}$ and $Au^{197}+Au^{197}$ are simulated at different incident energies and impact parameters. A hard equation of state along with nucleon-nucleon cross-sections between 40 - 55 mb explains the data nicely. Interestingly, balance energy follows a power law $\propto{A^{\tau}}$ for the mass dependence at all colliding geometries. The power factor $\tau$ is close to -1/3 in central collisions whereas it is -2/3 for peripheral collisions suggesting stronger system size dependence at peripheral geometries. This also suggests that in the absence of momentum dependent interactions, Coulomb's interaction plays an exceedingly significant role. These results are further analyzed for nuclear dynamics at the balance point.Comment: 13 pages, 9 figures Accepted in IJMPE (in press

Enhanced Raman and photoluminescence response in monolayer MoS2_2 due to laser healing of defects

Bound quasiparticles, negatively charged trions and neutral excitons, are associated with the direct optical transitions at the K-points of the Brillouin zone for monolayer MoS$_2$. The change in the carrier concentration, surrounding dielectric constant and defect concentration can modulate the photoluminescence and Raman spectra. Here we show that exposing the monolayer MoS$_2$ in air to a modest laser intensity for a brief period of time enhances simultaneously the photoluminescence (PL) intensity associated with both trions and excitons, together with $\sim$ 3 to 5 times increase of the Raman intensity of first and second order modes. The simultaneous increase of PL from trions and excitons cannot be understood based only on known-scenario of depletion of electron concentration in MoS$_2$ by adsorption of O$_2$ and H$_2$O molecules. This is explained by laser induced healing of defect states resulting in reduction of non-radiative Auger processes. This laser healing is corroborated by an observed increase of intensity of both the first order and second order 2LA(M) Raman modes by a factor of $\sim$ 3 to 5. The A$_{1g}$ mode hardens by $\sim$ 1.4 cm$^{-1}$ whereas the E$^1_{2g}$ mode softens by $\sim$ 1 cm$^{-1}$. The second order 2LA(M) Raman mode at $\sim$ 440 cm$^{-1}$ shows an increase in wavenumber by $\sim$ 8 cm$^{-1}$ with laser exposure. These changes are a combined effect of change in electron concentrations and oxygen-induced lattice displacements.Comment: 15 pages, 5 figures, Journal of Raman Spectroscopy, 201

Phonon Anomalies, Orbital-Ordering and Electronic Raman Scattering in iron-pnictide Ca(Fe0.97Co0.03)2As2: Temperature-dependent Raman Study

We report inelastic light scattering studies on Ca(Fe0.97Co0.03)2As2 in a wide spectral range of 120-5200 cm-1 from 5K to 300K, covering the tetragonal to orthorhombic structural transition as well as magnetic transition at Tsm ~ 160K. The mode frequencies of two first-order Raman modes B1g and Eg, both involving displacement of Fe atoms, show sharp increase below Tsm. Concomitantly, the linewidths of all the first-order Raman modes show anomalous broadening below Tsm, attributed to strong spin-phonon coupling. The high frequency modes observed between 400-1200 cm-1 are attributed to the electronic Raman scattering involving the crystal field levels of d-orbitals of Fe2+. The splitting between xz and yz d-orbital levels is shown to be ~ 25 meV which increases as temperature decreases below Tsm. A broad Raman band observed at ~ 3200 cm-1 is assigned to two-magnon excitation of the itinerant Fe 3d antiferromagnet.Comment: Accepted for Publication in JPC

Metallic monoclinic phase in VO2_2 induced by electrochemical gating: in-situ Raman study

We report in-situ Raman scattering studies of electrochemically top gated VO$_2$ thin film to address metal-insulator transition (MIT) under gating. The room temperature monoclinic insulating phase goes to metallic state at a gate voltage of 2.6 V. However, the number of Raman modes do not change with electrolyte gating showing that the metallic phase is still monoclinic. The high frequency Raman mode A$_g$(7) near 616 cm$^{-1}$ ascribed to V-O vibration of bond length 2.06 \AA~ in VO$_6$ octahedra hardens with increasing gate voltage and the B$_g$(3) mode near 654 cm$^{-1}$ softens. This shows that the distortion of the VO$_6$ octahedra in the monoclinic phase decreases with gating. The time dependent Raman data at fixed gate voltages of 1 V (for 50 minute, showing enhancement of conductivity by a factor of 50) and 2 V (for 130 minute, showing further increase in conductivity by a factor of 5) show similar changes in high frequency Raman modes A$_g$(7) and B$_g$(3) as observed in gating. This slow change in conductance together with Raman frequency changes show that the governing mechanism for metalization is more likely to the diffusion controlled oxygen vacancy formation due to the applied electric field.Comment: 5 pages, 6 figure

Symmetry-dependent phonon renormalization in monolayer MoS2 transistor

Strong electron-phonon interaction which limits electronic mobility of semiconductors can also have significant effects on phonon frequencies. The latter is the key to the use of Raman spectroscopy for nondestructive characterization of doping in graphene-based devices. Using in-situ Raman scattering from single layer MoS$_2$ electrochemically top-gated field effect transistor (FET), we show softening and broadening of A$_{1g}$ phonon with electron doping whereas the other Raman active E$_{2g}^{1}$ mode remains essentially inert. Confirming these results with first-principles density functional theory based calculations, we use group theoretical arguments to explain why A$_{1g}$ mode specifically exhibits a strong sensitivity to electron doping. Our work opens up the use of Raman spectroscopy in probing the level of doping in single layer MoS$_2$-based FETs, which have a high on-off ratio and are of enormous technological significance.Comment: 5 pages, 3 figure

Critical behavior at de-pinning of a driven disordered vortex matter in 2H-NbS2

We report unusual jamming in driven ordered vortex flow in 2H-NbS2. Reinitiating movement in these jammed vortices with a higher driving force, and halting it thereafter once again with a reduction in drive, unfolds a critical behavior centered around the de-pinning threshold via divergences in the lifetimes of transient states, validating the predictions of a recent simulation study, which also pointed out a correspondence between plastic de-pinning in vortex matter and the notion of random organization proposed in the context of sheared colloids undergoing diffusive motion.Comment: Phys. Rev. B (in press, 2012). The paper has 14 pages of Text+ Refs. with 4 figures. (Note as some of the figure files are large in size, to enable faster download, the file size has been kept small and the figure resolution are low. The online version of the paper to appear in PRB will contain the higher resolution figures

Structure of poly(propyl ether imine) (PETIM) dendrimer from fully atomistic molecular Dynamics Simulation and by Small Angle X-ray scattering

We study the structure of carboxylic acid terminated neutral poly (propyl ether imine) (PETIM) dendrimer from generation 1 through 6 (G1-G6) in a good solvent (water) by fully atomistic molecular dynamics (MD) simulations. We determine as a function of generation such structural properties as: radius of gyration, shape tensor, asphericity, fractal dimension, monomer density distribution, and end-group distribution functions. The sizes obtained from the MD simulations have been validated by Small Angle X-Ray Scattering (SAXS) experiment on dendrimer of generation 2 to 4 (G2-G4). A good agreement between the experimental and theoretical value of radius of gyration has been observed. We find a linear increase in radius of gyration with the generation. In contrast, Rg scales as ~ N^x with the number of monomers. We find two distinct exponents depending on the generations: x = 0.47 for G1-G3 and x = 0.28 for G3-G6 which reveals their non-space filling nature. In comparison with the amine terminated PAMAM dendrimer, we find Rg of G-th generation PETIM dendrimer is nearly equal to that of (G+1)-th generation of PAMAM dendrimer as observed by Maiti et. al. [Macromolecules,38, 979 2005]. We find substantial back folding of the outer sub generations into the interior of the dendrimer. Due to their highly flexible nature of the repeating branch units, the shape of the PETIM dendrimer deviates significantly from the spherical shape and the molecules become more and more spherical as the generation increases. The interior of the dendrimer is quite open with internal cavities available for accommodating guest molecules suggesting using PETIM dendrimer for guest-host applications. We also give a quantitative measure of the number of water molecules present inside the dendrimer.Comment: 33 page

Sharp Raman Anomalies and Broken Adiabaticity at a Pressure Induced Transition from Band to Topological Insulator in Sb2Se3

The nontrivial electronic topology of a topological insulator is thus far known to display signatures in a robust metallic state at the surface. Here, we establish vibrational anomalies in Raman spectra of the bulk that signify changes in electronic topology: an E2 g phonon softens unusually and its linewidth exhibits an asymmetric peak at the pressure induced electronic topological transition (ETT) in Sb2Se3 crystal. Our first-principles calculations confirm the electronic transition from band to topological insulating state with reversal of parity of electronic bands passing through a metallic state at the ETT, but do not capture the phonon anomalies which involve breakdown of adiabatic approximation due to strongly coupled dynamics of phonons and electrons. Treating this within a four-band model of topological insulators, we elucidate how nonadiabatic renormalization of phonons constitutes readily measurable bulk signatures of an ETT, which will facilitate efforts to develop topological insulators by modifying a band insulator

Raman anomalies as signatures of pressure induced electronic topological and structural transitions in black phosphorus: Experiments and Theory

We report high pressure Raman experiments of Black phosphorus up to 24 GPa. The line widths of first order Raman modes A$^1_g$, B$_{2g}$ and A$^2_g$ of the orthorhombic phase show a minimum at 1.1 GPa. Our first-principles density functional analysis reveals that this is associated with the anomalies in electron-phonon coupling at the semiconductor to topological insulator transition through inversion of valence and conduction bands marking a change from trivial to nontrivial electronic topology. The frequencies of B$_{2g}$ and A$^2_g$ modes become anomalous in the rhombohedral phase at 7.4 GPa, and new modes appearing in the rhombohedral phase show anomalous softening with pressure. This is shown to originate from unusual structural evolution of black phosphorous with pressure, based on first-principles theoretical analysis.Comment: 13pages, 12figure