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

2012; American Institute of Physics; Volume: 100; Issue: 20 Linguagem: Inglês

10.1063/1.4718602

1520-8842

Ronaldo Rodrigues Pelá, Marcelo Marques, Leonardo L. G. Ferreira, J. Furthmüller, L. K. Teles,

Ga2O3 and related materials

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 3.3 eV below the Fermi level, in good agreement with the most recent experimental results of 3.5 and 3.7 eV. An analytical expression that fits the calculated Eg(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 3.9 eV for the gap bowing parameter. The results agree well with the most recent experimental data.