### Abstract

Stimulated by our recent findings suggesting that the I-III-VI_{2} 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 CuGaS_{2}. Our calculations confirm the previous theoretical predictions on CuGaSe_{2}, 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 4μ_{B} 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 T_{c} in ordered CuMn_{x}Ga_{1-x}S_{2} alloys gives T_{c} ∼ 160 K, therefore suggesting the possible importance of this class of ferromagnetic semiconductors for spintronic applications.

Original language | English |
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Article number | 205206 |

Pages (from-to) | 2052061-2052066 |

Number of pages | 6 |

Journal | Physical Review B - Condensed Matter and Materials Physics |

Volume | 66 |

Issue number | 20 |

Publication status | Published - Nov 15 2002 |

### ASJC Scopus subject areas

- Electronic, Optical and Magnetic Materials
- Condensed Matter Physics

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## Cite this

_{2}chalcopyrites: An ab initio study of ferromagnetic semiconductors.

*Physical Review B - Condensed Matter and Materials Physics*,

*66*(20), 2052061-2052066. [205206].