Chalcopyrite Magnetic Semiconductors: An Ab-Initio Study of Their Structural, Electronic and Magnetic Properties

Abstract

Stimulated by recent experimental observations of room temperature ferromagnetism of Mn(x)Cd(1-x)GeP2, we investigate the structural, electronic and magnetic properties of these systems as a function of Mn concentration by means of first-principles density-functional-theory-based codes. Moreover, we investigate the effect of the anion substitution (P vs As) in Mn-rich chalcopyrites. Our calculations indicate that the antiferromagnetic alignment is the most stable ordering for all the systems studied, at variance with that experimentally reported. Moreover, we find that there is a slight reduction of the total magnetic moment per Mn atom from ^ 5 Micro-B in all the Cd-rich P-based chalcopyrites to ^ 4 micro-B in the Mn rich MnGeP2 and MnGeAs2 systems.

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Document Details

Document Type
Technical Report
Publication Date
Apr 01, 2001
Accession Number
ADP012281

Entities

People

  • A. Continenza
  • A. J. Freeman
  • S. Picozzi
  • W. T. Geng
  • Y. J. Zhao

Organizations

  • Northwestern University

Tags

Communities of Interest

  • Advanced Electronics
  • Energy and Power Technologies

DTIC Thesaurus Topics

  • Agreements
  • Band Gaps
  • Charge Density
  • Crystal Structure
  • Crystals
  • Energy Bands
  • Energy Gaps
  • Fermi Levels
  • Magnetic Moments
  • Magnetic Properties
  • Materials
  • Optical Materials
  • P Band
  • Semiconductors
  • Symposia
  • Technical Information Centers
  • Wave Functions

Readers

  • Materials Science and Engineering.
  • Quantum spin resonance or Electron Paramagnetic Resonance spectroscopy.

Technology Areas

  • Microelectronics