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赵宇军

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期刊论文

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

赵宇军Yu-Jun Zhao Priya Mahadevan and Alex Zungera

APPLIED PHYSICS VOL.84 NO.19 (2004) 3773-3775,-0001,():

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摘要/描述

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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