Materials Literature
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We investigate the hetero-epitaxial growth of thin film deposited on a (001) substrate via molecular dynamics simulations, using six fcc transition metals as our modeling systems. By studying the radial distribution function in the film layers, we demonstrate the importance of the sign of lattice mismatch on the layer…
Using the first-principles density-functional theory plan-wave pseudopotential method, we investigate the structure and magnetism in 25% Mn substitutive and interstitial doped monoclinic, tetragonal and cubic ZrO2 systematically. Our studies show that the introduction of Mn impurities into ZrO2 not only stabilizes the…
To probe the influence of the surface on the overall nature of zinc oxide nanocrystals (ZnO NCs) this paper examines the effects of surface modifiers: cobalt Co(II) and trimethylsilanolate, on the properties of ZnO NCs. A clear relationship between the surface, photocatalytic (PC), and photoluminescent (PL) character…
We carried out a first-principles investigation on the microscopic properties of nickel-related defect centers in diamond. Several configurations, involving substitutional and interstitial nickel impurities, have been considered either in isolated configurations or forming complexes with other defects, such as vacanci…
We present a density-functional theory trend study addressing the binding of the trans-cis conformational switch azobenzene (C6H5-N=N-C6H5) at three coinage metal surfaces. From the reported detailed energetic, geometric, and electronic structure data we conclude that the governing factor for the molecule-surface inte…
Rivaling the best one: Thermal [2+2] cycloadditions of TCNE, TCNQ, and F(4)-TCNQ to N,N-dimethylanilino-substituted cyanoalkynes afforded a new class of organic super-acceptors featuring efficient intramolecular charge-transfer interactions. These acceptors rival the acceptor F(4)-TCNQ in the propensity for reversible…
The authors introduce a general mechanism, based on electrostatic and magnetostatic considerations, for designing three-dimensional isotropic metamaterials that possess an enhanced refractive index over an extremely large frequency range. The mechanism allows nearly independent control of effective electric permittivi…
In a recent Comment, Decca et al. [Phys. Rev. A 79, 026101 (2009); arXiv:0809.3576] discussed the origin of the anomalies recently reported by us in Phys. Rev. A 78, 036102(R) (2008); arXiv:0812.0028 . Here we restate our view, corroborated by their considerations, that quantitative geometrical and electrostatic chara…
In this letter we discuss the Higgs mechanism in the linear and static translational gauge theory of dislocations. We investigate the role of the Nambu-Goldstone field and the Proca field in the dislocation gauge theory. In addition, we give the constitutive relations for (homogeneous) anisotropic, hemitropic and isot…
We present the first large-scale molecular dynamics simulations of hexane on graphite that completely reproduces all experimental features of the melting transition. The canonical ensemble simulations required and used the most realistic model of the system: (i) fully atomistic representation of hexane; (ii) explicit…
Single-walled carbon nanotubes (SWCNTs) are quasi-one-dimensional systems with poor Coulomb screening and enhanced electron-phonon interaction, and are good candidates for excitons and exciton-phonon couplings in metallic state. Here we report back scattering reflection experiments on individual metallic SWCNTs. An ex…
In this paper we solve the multiple peeling problem by applying a fracture mechanics approach to a complex system of films, adhering to the substrate and having a common hinge, where the pulling force is applied. The simplest V-shaped system, consisting of two identical peeling tapes is considered as a case study (to…
The properties of hydrogen-helium mixtures at Mbar pressures and intermediate temperatures (4000 to 10000 K) are calculated with first-principles molecular dynamics simulations. We determine the equation of state as a function of density, temperature, and composition and, using thermodynamic integration, we estimate t…
Based on our comprehensive theoretical investigation and known experimental results for small boron clusters, we predict the existence of a novel aromatic inorganic molecule, B12H6. This molecule, which we refer to as borozene, has remarkably similar properties to the well-known benzene. Borozene is planar, possesses…
Anisotropies of electrical resistivity, upper critical field, London penetration depth, and critical currents have been measured in single crystals of the optimally doped iron pnictide superconductor $\text{Ba}{({\text{Fe}}_{1\ensuremath{-}x}{\text{Co}}_{x})}_{2}{\text{As}}_{2}$ ($x=0.074$ and ${T}_{c}\ensuremath{\sim…
An antitrapping current scheme for quantitative phase-field model [A. Karma, Phys. Rev. Lett. 87, 115701 (2001)] is extended to solidification process in a dilute binary alloy system involving diffusion in the solid. It is demonstrated in an asymptotic analysis that in the case of an arbitrary value of the solid diffu…
We present a topological model for the composition dependence of glass transition temperature and fragility. Whereas previous topological models are derived for zero temperature conditions, our approach incorporates the concept of temperature-dependent constraints that freeze in as the system is cooled from high tempe…
We present the theory, design, and realization of a polarization-insensitive metamaterial absorber for terahertz frequencies. Effective-medium theory is used to describe the absorptive properties of the metamaterial in terms of optical constants---a description that has been thus far lacking. From our theoretical appr…
We report that homogeneous colloidal suspensions of chemically modified graphene sheets were readily produced in a wide variety of organic solvent systems. Two different sets of solubility parameters are used to rationalize when stable colloidal suspensions of graphene oxide sheets and, separately, of reduced graphene…
Simulation work centered on double patterning processes often assumes that the problem can be approximated by considering the summation of two simple planar simulations which exhibit no interaction. Although previous work has shown that this assumption seems reasonable for interleaved line or trench patterns, it is le…