Quantum Structural Methods for the Solid State and Surfaces

Abstract

Our intention is to give a brief survey of advanced theoretical methods used to determine the electronic and geometric structure of solids and surfaces. The electronic structure encompasses the energies and wavefunctions (and other properties derived from them) of the electronic states in solids, while the geometric structure refers to the equilibrium atomic positions. Quantities that can be derived from the electronic structure calculations include the electronic (electron energies, charge densities), vibrational (phonon spectra), structural (lattice constants. equilibrium structures), mechanical (bulk moduli, elastic constants) and optical (absorption, transmission) properties of crystals. We will also report on techniques used to study solid surfaces, with particular examples drawn from chemisorption on transition metal surfaces.

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Document Details

Document Type
Technical Report
Publication Date
Jan 01, 1999
Accession Number
ADA413986

Entities

People

  • Emily A. Carter
  • Frank Starrost

Organizations

  • University of California, Los Angeles

Tags

Communities of Interest

  • Energy and Power Technologies

DTIC Thesaurus Topics

  • Band Structures
  • Band Theory Of Solids
  • Chemistry
  • Computational Chemistry
  • Computational Chemistry Methods
  • Computational Science
  • Crystal Structure
  • Density Functional Theory
  • Electron Density
  • Electron Energy
  • Electronic Structure Methods
  • Electronic Structure Theory
  • Energy Bands
  • Fermi Levels
  • First Principles Calculations
  • Levitons
  • Solid State Physics

Fields of Study

  • Physics

Readers

  • Materials Science and Engineering.
  • Quantum Dot Semiconductor Device Photonics and Graphene Optoelectronic Materials and THz Physics.
  • Systems Analysis and Design

Technology Areas

  • Microelectronics
  • Microelectronics - Graphene
  • Quantum Computing