### 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 |
---|---|

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 |

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### ASJC Scopus subject areas

- Condensed Matter Physics

### Cite this

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

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

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

**Mn-doped CuGaS _{2} chalcopyrites : An ab initio study of ferromagnetic semiconductors.** / Picozzi, Silvia; Zhao, Yu Jun; Freeman, Arthur J; Delley, Bernard.

Research output: Contribution to journal › Article

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

*Physical Review B - Condensed Matter and Materials Physics*, vol. 66, no. 20, 205206, pp. 2052061-2052066.

_{2}chalcopyrites: An ab initio study of ferromagnetic semiconductors. Physical Review B - Condensed Matter and Materials Physics. 2002 Nov 15;66(20):2052061-2052066. 205206.

}

TY - JOUR

T1 - Mn-doped CuGaS2 chalcopyrites

T2 - An ab initio study of ferromagnetic semiconductors

AU - Picozzi, Silvia

AU - Zhao, Yu Jun

AU - Freeman, Arthur J

AU - Delley, Bernard

PY - 2002/11/15

Y1 - 2002/11/15

N2 - 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.

AB - 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.

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M3 - Article

VL - 66

SP - 2052061

EP - 2052066

JO - Physical Review B-Condensed Matter

JF - Physical Review B-Condensed Matter

SN - 1098-0121

IS - 20

M1 - 205206

ER -