Generalized gradient approximations (GGA's) for the exchange-correlation energy improve upon the local spin density (LSD) description of atoms, molecules, and solids. We present a simple derivation of a simple GGA, in which all parameters (other…
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This paper deals with the ground state of an interacting electron gas in an external potential v(r). It is proved that there exists a universal functional of the density, Fn(r), independent of v(r), such that the expression Ev(r)n(r)dr+Fn(r) has as…
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We present an efficient scheme for calculating the Kohn-Sham ground state of metallic systems using pseudopotentials and a plane-wave basis set. In the first part the application of Pulays DIIS method (direct inversion in the iterative subspace) to…
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We present a detailed description and comparison of algorithms for performing ab-initio quantum-mechanical calculations using pseudopotentials and a plane-wave basis set. We will discuss: (a) partial occupancies within the framework of the linear…
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A method is given for generating sets of special points in the Brillouin zone which provides an efficient means of integrating periodic functions of the wave vector. The integration can be over the entire Brillouin zone or over specified portions…
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We review recent work on Raman spectroscopy of graphite and graphene. We focus on the origin of the D and G peaks and the second order of the D peak. The G and 2D Raman peaks change in shape, position and relative intensity with number of graphene…
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The formal relationship between ultrasoft (US) Vanderbilt-type pseudopotentials and Blochl's projector augmented wave (PAW) method is derived. It is shown that the total energy functional for US pseudopotentials can be obtained by linearization of…
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The exact density functional for the ground-state energy is strictly self-interaction-free (i.e., orbitals demonstrably do not self-interact), but many approximations to it, including the local-spin-density (LSD) approximation for exchange and…
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The atomic force microscope (AFM) is not only a tool to image the topography of solid surfaces at high resolution. It can also be used to measure force-versus-distance curves. Such curves, briefly called force curves, provide valuable information on…
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Transparent, conductive, and ultrathin graphene films, as an alternative to the ubiquitously employed metal oxides window electrodes for solid-state dye-sensitized solar cells, are demonstrated. These graphene films are fabricated from exfoliated…
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From a theory of Hohenberg and Kohn, approximation methods for treating an inhomogeneous system of interacting electrons are developed. These methods are exact for systems of slowly varying or high density. For the ground state, they lead to…
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The carrier collection efficiency (ηc) and energy conversion efficiency (ηe) of polymer photovoltaic cells were improved by blending of the semiconducting polymer with C60 or its functionalized derivatives. Composite films of…
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Problems associated with large-scale pattern growth of graphene constitute one of the main obstacles to using this material in device applications. Recently, macroscopic-scale graphene films were prepared by two-dimensional assembly of graphene…
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We have measured force curves as a function of the lateral position on top of human platelets with the atomic force microscope. These force curves show the indentation of the cell as the tip loads the sample. By analyzing these force curves we were…
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This article describes recent technical developments that have made the total-energy pseudopotential the most powerful ab initio quantum-mechanical modeling method presently available. In addition to presenting technical details of the…
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First-principles calculations have evolved from mere aids in explaining and supporting experiments to powerful tools for predicting new materials and their properties. In the first part of this review we describe the state-of-the-art computational…
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Insights into conducting research and the writing of scientific papers are given by Prof. Whitesides in this short essay. The manuscript and its guidelines has been circulated within the Whitesides' research group since 1989.
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Recent Raman scattering studies in different types of graphene samples are reviewed here. We first discuss the first-order and the double resonance Raman scattering mechanisms in graphene, which give rise to the most prominent Raman features. The…
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A systematic first-principles calculation for the total energies of 78 pure elemental solids has been performed at zero Kelvin using the projector augmented-wave method within the generalized gradient approximation. The total energy differences,…
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A symmetry-general approach for the least-squares, therefore precise, extraction of elastic coefficients for strained materials is reported. It analyzes stresses calculated ab initio for properly selected strains. The problem, its implementation,…
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LecturerDepartment of Mechanical Engineering, University of Western Macedonia -
Student (Postgraduate)Abbottābād, Pakistan -
Post DocDepartment of Materials Science and Engineering, Northwestern University -
LecturerLondon, United Kingdom -
Post DocUniversity of California, Berkeley