Compositional Dependence of Formation Energies of Substitutional and Interstitial Mn in Partially Compensated (Ga,Mn)As

Details Compositional Dependence of Formation Energies of Substitutional and Interstitial Mn in Partially Compensated (Ga,Mn)As Compositional Dependence of Formation Energies of Substitutional and Interstitial Mn in Partially Compensated (Ga,Mn)As

2004-06-14

arxiv.org/abs/cond-mat/0406314v1

Physics

Condensed Matter

Materials Science

presented at XXXIII International School on the Physics of Semiconducting Compounds, "Jaszowiec 2004"

Scientific paper

We use the density-functional theory to calculate the total energy of mixed crystals (Ga,Mn)As with a small concentration of various donors. We find that the formation energy of Mn depends strongly on the partial concentrations of Mn in the substitutional and interstitial positions, and on the concentration of other dopants. The composition dependence of the formation energies represents an effective feedback mechanism, resulting in the self-compensation property of (Ga,Mn)As. We show that the partial concentrations of both substitutional and interstitial Mn increase proportionally to the total concentration of Mn.

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