Abstract

CAMARGO-MARTINEZ, J. A; CORREA-HIGUERA, L. J  and  BAQUERO, R. Analysis of the Performance of the mBJLDA Potential Considering Pressure Effects. Ciencia en Desarrollo [online]. 2014, vol.5, n.2, pp.117-124. ISSN 0121-7488.

In this paper a detailed analysis of the performance of the modified Becke-Johnson potential (mBJLDA) considering hydrostatic pressure effects is reported. The band gap was calculated for a set of semiconductors using the mBJLDA potential. These results were compared with those obtained by other methods of calculation, in order to have an objective judgement of this potential. It was found that the GW approximation (GWA) gives the most accurate predictions. The mBJLDA potential is slightly less precise, in general. The hybrid functionals are less accurate, on the overall. In 88% of the semiconductors considered the error was less than 10 %. Both, the GWA and the mBJLDA potential, reproduce the band gap of 15 of the 27 semiconductors considered with a 5 % error or less. Next, the behavior the mBJLDA potential was analyzed to describe the hydrostatic pressure effects. The pressure coefficients were calculated and also the volume deformation potential for a set of semiconductors using this potential. The calculated values correlate quite well with other theoretical reports. With these results, it was concluded that the mBJLDA potential performs reasonable well in describing the hydrostatic pressure effects on the band gap of semiconductors.

Keywords : Band Gap Problem; GW Approximation; Hybrid Functionals; Hydrostatic Pressure; mBJLDA Potential; Wien2k Code.

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