Possible impurity-induced ferromagnetism in (formula presented) chalcopyrite semiconductors

Yu Jun Zhao, S. Picozzi, A. Continenza, W. T. Geng, Arthur J Freeman

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Abstract

Recently reported room-temperature ferromagnetic (FM) semiconductors (formula presented) and (formula presented) point to a possible important role of (formula presented) chalcopyrite semiconductors in “spintronic” studies. Here, structural, electronic, and magnetic properties of (i) Mn-doped (formula presented) (formula presented) or Cd and (formula presented) or As) chalcopyrites and (ii) the role of S as impurity in (formula presented) are studied by first-principles density functional calculations. We find that the total energy of the antiferromagnetic (AFM) state is lower than the corresponding FM state for all systems with Mn composition (formula presented) 0.50, and 1.0. This prediction is in agreement with a recent experimental finding that (formula presented) experiences a FM to AFM transition for T less than 47 K. Furthermore, a possible transition to the half-metallic FM phase is predicted in (formula presented) due to the electrons introduced by n-type S doping, which indicates the importance of carriers for FM coupling in magnetic semiconductors. As expected, the total magnetic moment for the FM phase is reduced by one (formula presented) with each S substituting P.

Original languageEnglish
Pages (from-to)1-6
Number of pages6
JournalPhysical Review B - Condensed Matter and Materials Physics
Volume65
Issue number9
DOIs
Publication statusPublished - Jan 1 2002

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Ferromagnetism
ferromagnetism
Impurities
Semiconductor materials
Magnetic semiconductors
impurities
Magnetoelectronics
Magnetic moments
Electronic properties
Density functional theory
Structural properties
Magnetic properties
Doping (additives)
Electrons
Chemical analysis
Temperature
chalcopyrite

ASJC Scopus subject areas

  • Electronic, Optical and Magnetic Materials
  • Condensed Matter Physics

Cite this

Possible impurity-induced ferromagnetism in (formula presented) chalcopyrite semiconductors. / Zhao, Yu Jun; Picozzi, S.; Continenza, A.; Geng, W. T.; Freeman, Arthur J.

In: Physical Review B - Condensed Matter and Materials Physics, Vol. 65, No. 9, 01.01.2002, p. 1-6.

Research output: Contribution to journalArticle

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AU - Freeman, Arthur J

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AB - Recently reported room-temperature ferromagnetic (FM) semiconductors (formula presented) and (formula presented) point to a possible important role of (formula presented) chalcopyrite semiconductors in “spintronic” studies. Here, structural, electronic, and magnetic properties of (i) Mn-doped (formula presented) (formula presented) or Cd and (formula presented) or As) chalcopyrites and (ii) the role of S as impurity in (formula presented) are studied by first-principles density functional calculations. We find that the total energy of the antiferromagnetic (AFM) state is lower than the corresponding FM state for all systems with Mn composition (formula presented) 0.50, and 1.0. This prediction is in agreement with a recent experimental finding that (formula presented) experiences a FM to AFM transition for T less than 47 K. Furthermore, a possible transition to the half-metallic FM phase is predicted in (formula presented) due to the electrons introduced by n-type S doping, which indicates the importance of carriers for FM coupling in magnetic semiconductors. As expected, the total magnetic moment for the FM phase is reduced by one (formula presented) with each S substituting P.

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