Comparison of predicted ferromagnetic tendencies of Mn substituting the Ga site in III–V’s and in I–III–VI2 chalcopyrite semiconductors

Yu-Jun Zhao; Mahadevan, Priya; Zunger, Alex
May 2004
Applied Physics Letters;5/10/2004, Vol. 84 Issue 19, p3753
Academic Journal
We report density-functional calculations of the ferromagnetic (FM) stabilization energy δ=EFM -EAFM for differently oriented Mn pairs in III-V's (GaN, GaP, GaAs) and chalcopyrite (CuGaS2, CuGaSe2, CuGaTe2) semiconductors. Ferromagnetism is found to be the universal ground state (δ<0) in all cases. The order of FM stability in III-V's is GaN>GaP>GaAs, whereas in chalcopyrites it is CuGaS2>CuGaSe2>CuGaTe2. Considering both groups, the order is GaN → GaP → GaAs → CuGaS2 → CuGaSe2 → GaSb ≈ CuGaTe2. The stronger FM stabilization in III-V's is attributed to the stronger covalent coupling between the Mn 3d and the anion p orbitals. In contrast to expectations based on Ruderman-Kittel-(Kasuya)-Yosida, (i) all Mn-Mn pair separations show FM, with no FM to antiferromagnetic oscillations and, (ii) FM is orientationally dependent, with 〉110〈 Mn-Mn pairs being the most FM.


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