Prediction of Magnetic and Electronic Phenomena in Molecular-Assembled Crystals

Abstract

This grant supported two postdoctoral fellows who worked on a variety of problems related to the prediction of materials properties from first principles. Projects included optimization of a parallel code for calculating magnetic anisotropy parameters; application of the method to molecule-based magnets; studies of structural and electronic properties of interfaces between ferromagnets and semiconductors; and investigation and quantification of vibrational contributions to the Van der Waals interaction between molecules.

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Document Details

Document Type
Technical Report
Publication Date
Dec 19, 2008
Accession Number
ADA491900

Entities

People

  • Amy Y. Liu
  • Kyungwha Park
  • Tunna Baruah

Organizations

  • Georgetown University

Tags

Communities of Interest

  • Advanced Electronics

DTIC Thesaurus Topics

  • Anisotropy
  • Charge Transfer
  • Chemical Compounds
  • Density Functional Theory
  • Department Of Defense
  • Experimental Data
  • Fermi Levels
  • Information Operations
  • Magnetic Anisotropy
  • Magnetic Materials
  • Magnetic Properties
  • Magnets
  • Materials
  • Molecules
  • Semiconductors
  • Transition Metals
  • Vibrational Spectra

Fields of Study

  • Physics

Readers

  • Quantum Chemistry
  • Quantum spin resonance or Electron Paramagnetic Resonance spectroscopy.

Technology Areas

  • Microelectronics
  • Microelectronics - Graphene