Possible impurity-induced ferromagnetism in II-GE-V2 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 Cd1-xMnxGeP2 and Zn1-xMnxGeP2 point to a possible important role of II-IV-V2 chalcopyrite semiconductors in "spintronic" " studies. Here, structural, electronic, and magnetic properties of (i) Mn-doped II-Ge-VI2 (II=Zn or Cd and V=P or As) chalcopyrites and (ii) the role of S as impurity in Cd1-xMnxGeP2 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 x = 0.25, 0.50, and 1.0. This prediction is in agreement with a recent experimental finding that Zn1-xMnxGeP2 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 Cd1-xMnxGeP2 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 μB with each S substituting P.

Original languageEnglish
Article number094415
Pages (from-to)944151-944156
Number of pages6
JournalPhysical Review B - Condensed Matter and Materials Physics
Volume65
Issue number9
Publication statusPublished - Mar 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
magnetic moments
Chemical analysis
magnetic properties
room temperature
predictions
electronics

ASJC Scopus subject areas

  • Condensed Matter Physics

Cite this

Possible impurity-induced ferromagnetism in II-GE-V2 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, 094415, 01.03.2002, p. 944151-944156.

Research output: Contribution to journalArticle

Zhao, Yu Jun ; Picozzi, S. ; Continenza, A. ; Geng, W. T. ; Freeman, Arthur J. / Possible impurity-induced ferromagnetism in II-GE-V2 chalcopyrite semiconductors. In: Physical Review B - Condensed Matter and Materials Physics. 2002 ; Vol. 65, No. 9. pp. 944151-944156.
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