Mn-doped CuGaS2 chalcopyrites: An ab initio study of ferromagnetic semiconductors

Silvia Picozzi, Yu Jun Zhao, Arthur J Freeman, Bernard Delley

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Abstract

Stimulated by our recent findings suggesting that the I-III-VI2 chalcopyrites could be a different class of ferromagnetic semiconductors, we performed first-principles calculations within density-functional theory and the generalized gradient approximation for Mn-doped CuGaS2. Our calculations confirm the previous theoretical predictions on CuGaSe2, that the ferromagnetic spin configuration is strongly favored. Mn is found to be, as expected, both a source of localized magnetic moments and an acceptor; thus, our results seem to support the general idea that ferromagnetism is stabilized through a carrier-mediated interaction. For all the systems, we find a half-metallic character, consistent with the integer value of the total magnetic moment of 4μB per Mn atom. This is particularly important for spin-injection applications: in a significant energy range (i.e., about 0.5 eV in the dilute case) around the Fermi level relevant for spin injection, the holes will have a well-defined spin. A simple Heisenberg model to estimate the Curie temperature Tc in ordered CuMnxGa1-xS2 alloys gives Tc ∼ 160 K, therefore suggesting the possible importance of this class of ferromagnetic semiconductors for spintronic applications.

Original languageEnglish
Article number205206
Pages (from-to)2052061-2052066
Number of pages6
JournalPhysical Review B - Condensed Matter and Materials Physics
Volume66
Issue number20
Publication statusPublished - Nov 15 2002

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Magnetic moments
Semiconductor materials
Magnetoelectronics
Ferromagnetism
Curie temperature
Fermi level
Density functional theory
magnetic moments
injection
Atoms
ferromagnetism
integers
density functional theory
gradients
chalcopyrite
estimates
configurations
predictions
approximation
atoms

ASJC Scopus subject areas

  • Condensed Matter Physics

Cite this

Mn-doped CuGaS2 chalcopyrites : An ab initio study of ferromagnetic semiconductors. / Picozzi, Silvia; Zhao, Yu Jun; Freeman, Arthur J; Delley, Bernard.

In: Physical Review B - Condensed Matter and Materials Physics, Vol. 66, No. 20, 205206, 15.11.2002, p. 2052061-2052066.

Research output: Contribution to journalArticle

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