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…
Properties
In this subdiscipline:
6,504 papers
Popular papers
-
-
Thermoelectric materials, which can generate electricity from waste heat or be used as solid-state Peltier coolers, could play an important role in a global sustainable energy solution. Such a development is contingent on identifying materials with…
-
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…
-
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…
-
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…
-
The method we introduced in 1992 for measuring hardness and elastic modulusby instrumented indentation techniques has widely been adopted and used in the characterization of small-scale mechanical behavior. Since its original development, the method…
-
Atomic force microscopy (AFM) force-distance curves have become a fundamental tool in several fields of research, such as surface science, materials engineering, biochemistry and biology. Furthermore, they have great importance for the study of…
-
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.
-
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…
-
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…
-
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…
-
Based on a first-principles approach, we present scaling rules for the band gaps of graphene nanoribbons (GNRs) as a function of their widths. The GNRs considered have either armchair or zigzag shaped edges on both sides with hydrogen passivation.…
-
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…
-
Microstructural design has attracted increasing interest in modern development of hard coatings for wear-resistant applications. In plasma-assisted vapor deposited thin films, the materials microstructure can be designed during growth or…
-
The properties of small clusters of Lennard-Jones atoms were studied by using molecular dynamics simulations. Clusters containing from 13 to 147 atoms were found to undergo a transition, analogous to a melting transition for bulk materials, from a…
-
Modified embedded atom method (MEAM) potentials for fcc elements Cu, Ag, Au, Ni, Pd, Pt, Al, and Pb have been newly developed using the original first nearest-neighbor MEAM and the recently developed second nearest-neighbor MEAM formalisms. It was…
-
Graphene is a rapidly rising star on the horizon of materials science and condensed-matter physics. This strictly two-dimensional material exhibits exceptionally high crystal and electronic quality, and, despite its short history, has already…
-
This work characterizes an aspect of human bone micro-structure, pertinent to fracture initiation and arrest. It addresses how the orientation of elementary components proximate to osteocyte lacunae influences secondary osteon micro-biomechanics.…
-
Technological improvements in rechargeable solid-state batteries are being driven by an ever-increasing demand for portable electronic devices. Lithium-ion batteries are the systems of choice, offering high energy density, flexible and lightweight…
-
Titanium dioxide is the most investigated single-crystalline system in the surface science of metal oxides, and the literature on rutile (110), (100), (001), and anatase surfaces is reviewed. This paper starts with a summary of the wide variety of…
Popular tags
Sign up today - FREE
Mendeley saves you time finding and organizing research. Learn more
- All your research in one place
- Add and import papers easily
- Access it anywhere, anytime
Start using Mendeley in seconds!
Active members
-
Student (Postgraduate)Abbottābād, Pakistan -
Post DocDepartment of Materials Science and Engineering, Northwestern University -
Post DocUniversity of California, Berkeley -
LecturerDepartment of Mechanical Engineering, University of Western Macedonia -
Post DocFriedrich-Alexander University