RSS 1.0Physics
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Physics (Scholarly Publications)
Physics (Scholarly Publications)
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Density controlled conductivity of pristine graphene films
(2013)Single or few layer graphene can be considered an exciting pseudo-two-dimensional molecular material that potentially has a wide range of applications. A critical bottleneck may arise with issues in their controlled assembly ... -
Origin of the transition voltage in gold-vacuum-gold atomic junctions
(2013)The origin and the distance dependence of the transition voltage of gold–vacuum–gold junctions are investigated by employing first-principles quantum transport simulations. Our calculations show that atomic protrusions ... -
The high-throughput highway to computational materials design
(2013)High-throughput computational materials design is an emerging area of materials science. By combining advanced thermodynamic and electronic-structure methods with intelligent data mining and database construction, and ... -
Structural origins of conductance fluctuations in gold-thiolate molecular transport junctions
(2013)We report detailed atomistic simulations combined with high-fidelity conductance calculations to probe the structural origins of conductance fluctuations in thermally evolving Aubenzene-1,4-dithiolate-Au junctions. We ... -
Tailoring highly conductive graphene nanoribbons from small polycyclic aromatic hydrocarbons: a computational study
(2013)Pyrene, the smallest two-dimensional mesh of aromatic rings, with various terminal thiol substitutions, has been considered as a potential molecular interconnect. Charge transport through two terminal devices has been ... -
Band structures of rare gas solids within the GW approximation
(2005)Band structures for solid rare gases s Ne, Ar d have been calculated using the GW approximation. All electron and pseudopotential ab initio calculations were performed using Gaussian orbital basis sets and the ... -
Role of defects in ferromagnetism in Zn1-xCoxO: A hybrid density functional study
(2006)Experimental studies of Zn1−xCoxO as thin films or nanocrystals have found ferromagnetism and Curie temperatures above room temperature and that p- or n-type doping of Zn1−xCoxO can change its magnetic state. Bulk Zn1−xCoxO ... -
Small polarons and magnetic anti-phase boundaries in Ca2−xNaxCuO2Cl2 (x=0.06,0.12): origin of striped phases in cuprates
(2008)We report hybrid density functional theory calculations on hole doped Ca2−xNaxCuO2Cl2 performed in 4×4, 4√2×4√2, and 8×2 supercells with hole concentrations x=0.0625 and x=0.125. Holes at the lower concentration form small ... -
Electronic Structure and Lattice Vibrations of Ca2CuO2Cl2: a hybrid density functional study
(2008)The electronic structure and phonon modes of Ca 2 CuO 2 Cl 2 have been calculated using hybrid density functional theory HDFT methods. The material is correctly predicted to be an antiferromagnetic insulator with ... -
Hybrid density functional theory applied to magnetite: Crystalstructure, charge order, and phonons
(2009)The electronic structure and equilibrium structure of magnetite (Fe3O4) in the high temperature cubic Fd3¯m and low temperature monoclinic P2/c unit cells have been computed using the Perdew-Wang generalized gradient ... -
First Principles Calculation of the Structure and Dielectric Properties of Bi2Ti2O7
(2010)The structure, vibrational modes, and phonon contribution to the dielectric function of the pyrochlore Bi 2 Ti 2 O 6 O were calculated using first-principles methods. Total-energy minimization calculations were ... -
Raman study of phonon modes in bismuth pyrochlores
(2010)The Raman spectra of the cubic bismuth pyrochlores Bi3/2Zn0.92Nb3/2O6.92, Bi3/2ZnTa3/2O7, Bi3/2MgNb3/2O7, and Bi3/2MgTa3/2O7 have been measured at room temperature. The frequencies of the Raman modes, obtained from ... -
Optical and phonon excitations of modified Pandey chains at the Si(111)-2×1 surface
(2011)The modified Pandey π-bonded chain structure for the (2×1) reconstruction of the Si(111) surface has two nearly degenerate structures in which one or the other of two atoms in the π chain is the outermost atom at the ... -
High resolution electron energy loss spectroscopy of clean and hydrogen covered Si(001) surfaces: First principles calculations
(2012)Surface phonons, conductivities, and loss functions are calculated for reconstructed (2×1), p(2×2) and c(4×2) clean Si(001) surfaces, and (2×1) H and D covered Si(001) surfaces. Surface conductivities perpendicular to the ... -
Reflectance anisotropy spectroscopy of Si(111)-(3 x 1)Li and Ag surfaces
(2013)The Si(111)-(3 × 1)Li and Ag surface structures consist of Si honeycomb chains separated by channels occupied by Li or Ag atoms. The dimerization of neighboring Ag atoms results in a larger c (12 × 2)Ag superstructure. ... -
Transition levels of defects in ZnO: Total energy and Janak's theorem methods
(2012)Transition levels of defects are commonly calculated using either methods based on total energies of defects in relevant charge states or energy band single particle eigenvalues. The former method requires calculation of ... -
Oxidation of ZnO thin films during pulsed laser deposition process
(2013)Pulsed laser deposition of ZnO thin films, using KrF laser, is analysed. The films were deposited on (001) sapphire substrates at 400 °C, at two different oxygen pressures (0·3 and 0·4 mbar) and two different target–substrate ... -
Controllable broadband nonlinear optical response of graphene dispersions by tuning vacuum pressure.
(2013)Nonlinear scattering, originating from laser induced solvent micro-bubbles and/or micro-plasmas, is regarded as the principal mechanism for nonlinear optical (NLO) response of graphene dispersions at ns timescale. In this ... -
Thermoelectric behavior of organic thin film nanocomposites
(2013)Organic thin film nanocomposites, prepared by liquid-phase exfoliation, were investigated for their superior electrical properties and thermoelectric behavior. Single-walled carbon nanotubes (SWNT) were stabilized by ...