GaMnAs: Position of Mn- d levels and majority spin band gap predicted from GGA-1/2 calculations

Among all magnetic semiconductors, GaMnAs seems to be the most important one. In this work, we present accurate first-principles calculations of GaMnAs within the GGA-1/2 approach: We concentrate our efforts in obtaining the position of the peak of Mn-d levels in the valence band and also the majori...

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Bibliographic Details
Published in:Applied physics letters 2012-05, Vol.100 (20), p.202408-202408-4
Main Authors: Pelá, R. R., Marques, M., Ferreira, L. G., Furthmüller, J., Teles, L. K.
Format: Article
Language:English
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Summary:Among all magnetic semiconductors, GaMnAs seems to be the most important one. In this work, we present accurate first-principles calculations of GaMnAs within the GGA-1/2 approach: We concentrate our efforts in obtaining the position of the peak of Mn-d levels in the valence band and also the majority spin band gap. For the position of the Mn-d peak, we find a value of 3.3eV below the Fermi level, in good agreement with the most recent experimental results of 3.5 and 3.7eV. An analytical expression that fits the calculated E g ( x ) for majority spin is derived in order to provide ready access to the band gap for the composition range from 0 to 0.25. We found a value of 3.9eV for the gap bowing parameter. The results agree well with the most recent experimental data.
ISSN:0003-6951
1077-3118
DOI:10.1063/1.4718602