Calculated versus Experimental Charge Density Distribution of Be Metal.

Abstract

We have performed self-consistent Linearized Augmented Plane Wave calculations of the charge density of metallic beryllium, with and without warping of the interstitial potential, using the Local Density Approximation for the exchange and correlation energy functional. Overall agreement with the newest x-ray form factors is good, and it is argued that the remaining discrepancies have their source in the inadequacy of the local Density Approximation and, for some reflections, in neglection the non-sphericity of the core charge density. Keywords: Electron charge density; and Atomic charge density.

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Document Details

Document Type
Technical Report
Publication Date
Jun 01, 1986
Accession Number
ADA168924

Entities

People

  • A. J. Pindor
  • C. J. Unrigar
  • S. H. Vosko

Organizations

  • Cornell Laboratory of Atomic and Solid State Physics

Tags

Communities of Interest

  • Air Platforms

DTIC Thesaurus Topics

  • Angular Momentum
  • Atomic Charge
  • Band Structures
  • Charge Density
  • Crystal Structure
  • Density Functional Theory
  • Electron Density
  • Electron Gas
  • Electrons
  • Experimental Data
  • New York
  • Physics
  • Plane Waves
  • Solid State Physics
  • Wave Functions
  • Waves
  • X Rays

Fields of Study

  • Physics

Readers

  • Calculus or Mathematical Analysis
  • Electromagnetic Wave Scattering and Antenna Radiation Engineering
  • Quantum spin resonance or Electron Paramagnetic Resonance spectroscopy.

Technology Areas

  • Microelectronics
  • Microelectronics - Graphene