arXiv subjects

V. B. Shenoy

Publications and source records attributed to V. B. Shenoy.

At least 19 recordsLinked to original sources

arXiv2013

The Equilibrium Shape of Graphene Domains on Ni(111)

We have determined the equilibrium shape of graphene domains grown on Ni(111) via carbon segregation at 925°C. In situ, spatially-resolved electron diffraction measurements were used to determine the crystallographic orientation of the edges of the graphene domains. In contrast to recent theoretical predictions of a nearly-circular shape, we show that graphene domains, which nucleate with random shapes, all evolve toward a triangular equilibrium shape with 'zig-zag' edges. Only one of the two possible zig-zag edge orientations is observed.

cond-mat.mtrl-sci↗

arXiv2011

Novel effects of localization due to `intrinsic disorder' in the `two-fluid' model for manganites

We discuss the effects of a novel polaronic disorder in the recently proposed two-fluid model for manganites. Using effective field theory as well as direct numerical simulations, we show that this disorder can have dramatic effects in terms of the transition from ferromagnetic insulator to ferromagnetic metal upon hole-doping, including an Anderson localized regime where variable range hopping may be observed.

cond-mat.str-el↗

arXiv2004

First-principles calculations of step formation energies and step interactions on TiN(001)

We study the formation energies and repulsive interactions of monatomic steps on the TiN(001) surface, using density functional total-energy calculations. The calculated formation energy of [100] oriented steps agree well with recently reported experimental values; these steps are shown to have a rumpled structure, with the Ti atoms undergoing larger displacements than the N atoms. For steps that are parallel to [110], our calculations predict a nitrogen (N) termination, as the corresponding formation energy is several hundred meV/Å\ smaller than that of Ti-terminated steps.

cond-mat.mtrl-sci↗

arXiv2004

Finding the reconstructions of semiconductor surfaces via a genetic algorithm

In this article we show that the reconstructions of semiconductor surfaces can be determined using a genetic procedure. Coupled with highly optimized interatomic potentials, the present approach represents an efficient tool for finding and sorting good structural candidates for further electronic structure calculations and comparison with scanning tunnelling microscope (STM) images. We illustrate the method for the case of Si(105), and build a database of structures that includes the previously found low-energy models, as well as a number of novel configurations.

cond-mat.mtrl-sci↗

arXiv2004

Influence of step-edge barriers on the morphological relaxation of nanoscale ripples on crystal surfaces

We show that the decay of sinusoidal ripples on crystal surfaces, where mass transport is limited by the attachment and detachment of atoms at the step-edges, is remarkably different from the decay behavior that has been reported until now. Unlike the decreasing or at most constant rate of amplitude decay of sinusoidal profiles observed in earlier work, we find that the decay rate increases with decreasing amplitude in this kinetic regime. The rate of shape invariant amplitude relaxation is shown to be inversely proportional to both the square of the wavelength and the current amplitude. We have also carried out numerical simulations of the relaxation of realistic sputter ripples.

cond-mat.mtrl-sci↗

arXiv2004

On the energetic origin of self-limiting trenches formed around Ge/Si quantum dots

At high growth temperatures, the misfit strain at the boundary of Ge quantum dots on Si(001) is relieved by formation of trenches around the base of the islands. The depth of the trenches has been observed to saturate at a level that depends on the base-width of the islands. Using finite element simulations, we show that the self-limiting nature of trench depth is due to a competition between the elastic relaxation energy gained by the formation of the trench and the surface energy cost for creating the trench. Our simulations predict a linear increase of the trench depth with the island radius, in quantitative agreement with the experimental observations of Drucker and coworkers.

cond-mat.mtrl-sci↗

arXiv2004

Comparative study of dimer vacancies and dimer-vacancy lines on Si(001) and Ge(001)

Although the clean Si(001) and Ge(001) surfaces are very similar, experiments to date have shown that dimer-vacancy (DV) defects self-organize into vacancy lines (VLs) on Si(001), but not on Ge(001). In this paper, we perform empirical-potential calculations aimed at understanding the differences between the vacancies on Si(001) and Ge(001). We identify three energetic parameters that characterize the DVs on the two surfaces: the formation energy of a single DV, the attraction between two DVs in adjacent dimer rows, and the strain sensitivity of the formation energy of DVs and VLs. At the empirical level of treatment of the atomic interactions (Tersoff potentials), all three parameters are favorable for the self-assembly of DVs on the Si(001) surface rather than on Ge(001). The most significant difference between the defects on Si(001) and on Ge(001) concerns the formation energy of single DVs, which is three times larger in the latter case. By calculating the strain-dependent formation energies of DVs and VLs, we propose that the experimental observation of self-assembly of vacancies on clean Ge(001) could be achieved by applying compressive strains of the order of 2%.

cond-mat.mtrl-sci↗

arXiv2004

Growth of epitaxial nanowires by controlled coarsening of strained islands

We show that elongated nanowires can be grown on crystal surfaces by allowing large strained two-dimensional islands to desorb by varying the adatom supersaturation or chemical potential. The width of the wires formed in this process is determined by a competition between the repulsive elastic interactions of the long edges of the wires and the thermodynamic driving force which tends to decrease the distance between these edges. The proposed mechanism allows for control of the wire sizes by changing the growth conditions, in particular, the vapor pressure of the material that is being deposited.

cond-mat.mtrl-sci↗

arXiv2003

Atomic-scale perspective on the origin of attractive step interactions on Si(113)

Recent experiments have shown that steps on Si(113) surfaces self-organize into bunches due to a competition between long-range repulsive and short-range attractive interactions. Using empirical and tight-binding interatomic potentials, we investigate the physical origin of the short-range attraction, and report the formation and interaction energies of steps. We find that the short-range attraction between steps is due to the annihilation of force monopoles at their edges as they combine to form bunches. Our results for the strengths of the attractive interactions are consistent with the values determined from experimental studies on kinetics of faceting.

cond-mat↗

arXiv2003

Structure and stability of the Si(105) surface

Recent experimental studies have shown that well-annealed, unstrained Si(105) surfaces appear disordered and atomically rough when imaged using scanning tunnelling microscopy (STM). We construct new models for the Si(105) surface that are based on single- and double-height steps separated by Si(001) terraces, and propose that the observed surface disorder of Si(105) originates from the presence of several structural models with different atomic-scale features but similar energies. This degeneracy can be removed by applying compressive strains, a result that is consistent with recent observations of the structure of the Ge/Si(105) surface.

cond-mat↗

arXiv2002

A variational approach to nonlinear dynamics of nanoscale surface modulations

In this paper, we propose a variational formulation to study the singular evolution equations that govern the dynamics of surface modulations on crystals below the roughening temperature. The basic idea of the formulation is to expand the surface shape in terms of a complete set of basis functions and to use a variational principle equivalent to the continuum evolution equations to obtain coupled nonlinear ordinary differential equations for the expansion coefficients. Unlike several earlier approaches that rely on ad hoc regularization procedures to handle the singularities in the evolution equations, the only inputs required in the present approach are the orientation dependent surface energies and the diffusion constants. The method is applied to study the morphological equilibration of patterned unidirectional and bidirectional sinusoidal modulations on semiconductor surfaces through surface diffusion.

cond-mat.mtrl-sci↗

arXiv2002

Ab-initio density functional studies of stepped TaC surfaces

We report on density functional total energy calculations of the step formation and interaction energies for vicinal TaC(001) surfaces. Our calculations show that double and triple-height steps are favored over single-height steps for a given vicinal orientation, which is in agreement with recent experimental observations. We provide a description of steps in terms of atomic displacements and charge localization and predict an experimentally observable rumpled structure of the step-edges, where the Ta atoms undergo larger displacements compared to the C atoms.

cond-mat↗

arXiv2002

Strain induced stabilization of stepped Si and Ge surfaces near (001)

We report on calculations of the formation energies of several [100] and [110] oriented step structures on biaxially stressed Si and Ge (001) surfaces. It is shown that a novel rebonded [100] oriented single-height step is strongly stabilized by compressive strain compared to most well-known step structures. We propose that the side walls of ``hut''-shaped quantum dots observed in recent experiments on SiGe/Si films are made up of these steps. Our calculations provide an explanation for the nucleationless growth of shallow mounds, with steps along the [100] and [110] directions in low- and high-misfit films, respectively, and for the stability of the (105) facets under compressive strain.

cond-mat↗

arXiv2002

A continuum description of the energetics and evolution of stepped surfaces in strained nanostructures

As a departure from existing continuum approaches for describing the stability and evolution of surfaces of crystalline materials, this article provides a description of surface evolution based on the physics of the main feature imposed by the discrete nature of the material, namely, crystallographic surface steps. It is shown that the formation energy of surface steps depends on the sign of extensional strain of the crystal surface, and this behavior plays a crucial role in surface evolution. The nature of this dependence implies that there is no energetic barrier to nucleation of islands on the growth surface during deposition, and that island faces tend toward natural orientations which have no counterpart in unstrained materials. This behavior is expressed in terms of a small number of parameters that can be estimated through atomistic analysis of stepped surfaces. The continuum framework developed is then applied to study the time evolution of surface shape of an epitaxial film being deposited onto a substrate. The kinetic equation for mass transport is enforced in a weak form by means of a variational formulation [...].

cond-mat↗

arXiv1999

Mesoscopic Analysis of Structure and Strength of Dislocation Junctions in FCC Metals

We develop a finite element based dislocation dynamics model to simulate the structure and strength of dislocation junctions in FCC crystals. The model is based on anisotropic elasticity theory supplemented by the explicit inclusion of the separation of perfect dislocations into partial dislocations bounding a stacking fault. We demonstrate that the model reproduces in precise detail the structure of the Lomer-Cottrell lock already obtained from atomistic simulations. In light of this success, we also examine the strength of junctions culminating in a stress-strength diagram which is the locus of points in stress space corresponding to dissolution of the junction.

cond-mat.mtrl-sci↗

arXiv1999

Step-Bunching Transitions on Vicinal Surfaces and Quantum n-mers

We study vicinal crystal surfaces within the terrace-step-kink model on a discrete lattice. Including both a short-ranged attractive interaction and a long-ranged repulsive interaction arising from elastic forces, we discover a series of phases in which steps coalesce into bunches of $n_b$ steps each. The value of $n_b$ varies with temperature and the ratio of short to long range interaction strengths. For bunches with large number of steps, we show that, at T=0, our bunch phases correspond to the well known periodic groove structure first predicted by Marchenko. An extension to $T>0$ is developed. We propose that the bunch phases have been observed in very recent experiments on Si surfaces, and further experiments are suggested. Within the context of a mapping of the model to a system of bosons on a 1D lattice, the bunch phases appear as quantum n-mers.

cond-mat.soft↗

arXiv1998

Bunching Transitions on Vicinal Surfaces and Quantum N-mers

We study vicinal crystal surfaces with the terrace-step-kink model on a discrete lattice. Including both a short-ranged attractive interaction and a long-ranged repulsive interaction arising from elastic forces, we discover a series of phases in which steps coalesce into bunches of n steps each. The value of n varies with temperature and the ratio of short to long range interaction strengths. We propose that the bunch phases have been observed in very recent experiments on Si surfaces. Within the context of a mapping of the model to a system of bosons on a 1D lattice, the bunch phases appear as quantum n-mers.

cond-mat↗

arXiv1997

First and Second Sound Modes of a Bose-Einstein Condensate in a Harmonic Trap

We have calculated the first and second sound modes of a dilute interacting Bose gas in a spherical trap for temperatures ($0.6<T/T_{c}<1.2$) and for systems with $10^4$ to $10^8$ particles. The second sound modes (which exist only below $T_{c}$) generally have a stronger temperature dependence than the first sound modes. The puzzling temperature variations of the sound modes near $T_{c}$ recently observed at JILA in systems with $10^3$ particles match surprisingly well with those of the first and second sound modes of much larger systems.

cond-mat↗