The Electronic and Magnetic Structure of Fe-based Bulk Amorphous Metals: An Ab-initio Approach

Abstract

We applied the locally self-consistent multiple scattering (LSMS) method to the study Fe-based bulk amorphous metals. The LSMS method is an order-N approach to the electronic structure calculation for solid state materials based on density functional theory and local density approximation. Using LSMS method, we performed electronic structure calculations for the supercell samples generated by ab-initio molecular dynamics simulation. The equilibrium atomic volume and the bulk modulus are calculated based on the energy versus volume curve. The magnetic moment distribution in the samples is determined for both collinear and noncollinear cases. A comparison with the experimental results is also made.

Open PDF

Document Details

Document Type
Technical Report
Publication Date
Jan 01, 2002
Accession Number
ADA511766

Entities

People

  • Don Nicholson
  • Marek Mihalkovic
  • Mike Widom
  • Siddartha Naidu
  • Yang Wang

Organizations

  • Carnegie Mellon University

Tags

Communities of Interest

  • Biomedical
  • Energy and Power Technologies

DTIC Thesaurus Topics

  • Abstracts
  • Bulk Modulus
  • Computational Chemistry Methods
  • Dynamics
  • Ground State
  • Magnetic Fields
  • Magnetic Moments
  • Magnetic Properties
  • Materials
  • Mathematics
  • Metals
  • Molecular Dynamics
  • Physical Properties
  • Quantum Properties
  • Quenching
  • Simulations
  • Spine

Fields of Study

  • Physics

Readers

  • Quantum Chemistry
  • Thin Film Deposition Science.

Technology Areas

  • Microelectronics
  • Microelectronics - Graphene