First Principles Calculations Using Linear Response Theory for Ferroelectrics.

Abstract

To advance the fundamental understanding of the electronic bonding, atomic geometry and vibrational properties of ferroelectrics, a first principles linear response approach based on the linearized augmented plane wave (LAPW) method was developed and applied. Ferroelectrics, linear response theory, density functional theory.

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Document Details

Document Type
Technical Report
Publication Date
Jan 30, 1995
Accession Number
ADA300323

Entities

People

  • Henry Krakauer

Organizations

  • College of William & Mary

Tags

Communities of Interest

  • Air Platforms

DTIC Thesaurus Topics

  • Brillouin Zones
  • Contracts
  • Density Functional Theory
  • Dielectric Permittivity
  • Ferroelectric Materials
  • First Principles Calculations
  • Frequency
  • Instability
  • Lattice Dynamics
  • Materials
  • Military Research
  • Perovskites
  • Phase Transformations
  • Physics
  • Plane Waves
  • Technical Information Centers
  • Transitions

Fields of Study

  • Physics

Readers

  • Nuclear and Radiation Engineering.
  • Quantum spin resonance or Electron Paramagnetic Resonance spectroscopy.

Technology Areas

  • Microelectronics