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Electronic structure and ferromagnetism of Mn-substituted CuAlS2, CuGaS2, CuInS2, CuGaSe2, and CuGaTe2
PHYSICAL REVIEW B 69, (2004) 104422-1-104422-8 ,-0001,():
The electronic and magnetic properties of Mn doping at either cation sites in the class of Ⅰ-Ⅲ-Ⅵ2 chalcopyrites are studied by first-principles calculation. It is found that Mn doping at the Ⅲ site provides holes and stabilizes the ferromagnetic interaction between neutral Mn defects; the neutral MnoCu also stabilizes the ferromagnetism, although it provides electrons to the conduction band, instead of holes. The ferromagnetic stability is generally weaker when the cation or the anion becomes heavier in these chalcopyrites, i.e., along the sequences CuAlS2→CuGaS2→CuInS2 and CuGaS2→CuGaSe2→CuGaTe2. Interestingly, CuAlO2 in the chalcopyrite structure is predicted to have lower FM energy than CuAlS2 despite its lighter anion and shorter bonds. In general, Ⅲ site substitution gives stabler ferromagnetism than Cu substitution. Thus, the preferred growth conditions are Cu-rich and Ⅲ-poor, which maximize MnⅢ replacement. In n-type samples, when MnⅢ is negatively charged, the antiferromagnetic coupling is preferred. In p-type samples, the ground state of positively charged Mn+Cu is also antiferromagnetism. The main feature of the calculated electronic properties of Mn defect at either Cu or Ⅲ site is explained using a simple picture of dangling bond hybride and crystal-field resonance.
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