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Electronic structure and exchange constants in magnetic semiconductors digital alloys: chemical and band-gap effects

S. Picozzi·M. Lezaic·S. Blügel
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Abstract

First-principles simulations have been performed for [001]-ordered Mn/Ge and Mn/GaAs "digital alloys", focusing on the effects of i) a larger band-gap and ii) a different semiconducting host on the electronic structure of the magnetic semiconductors of interest. Our results for the exchange constants in Mn/Ge, evaluated using a frozen-magnon scheme, show that a larger band-gap tends to give a stronger nearest-neighbor ferromagnetic coupling and an overall enhanced in-plane ferromagnetic coupling even for longer-ranged coupling constants. As for the chemical effects on the exchange constants, we show that Mn/GaAs shows a smaller nearest-neighbor ferromagnetic coupling than Mn/Ge, but exchange constants for higher Mn-Mn distance show an overall increased ferromagnetic behavior in Mn/GaAs. As a result, from the magnetic-coupling point of view, the two systems behave on average rather similarly.

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S. Picozzi, M. Lezaic, S. Blügel. 2006-03-22. Electronic structure and exchange constants in magnetic semiconductors digital alloys: chemical and band-gap effects. https://doi.org/10.1002/pssa.200669574

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