Physics – Condensed Matter – Materials Science
Scientific paper
2011-08-15
Physics
Condensed Matter
Materials Science
Scientific paper
It is known that one of the traditional short comes of the codes based on Density Functional Theory is its impossibility to account for the band gap of semiconductors. This is the case of several known codes as Abinit, Siesta, Hamilt, and others. It is also the case for Wien 2K. Very recently, in the so call codeWien 2011, this difficulty was overcome. In this paper, we report our analysis of this recent progress. We have calculated, using this code, the band structure of several semiconductors and found an important improvement in the overall agreement with experiment which remains nevertheless in some very few cases as big as 20% off. In spite of it, this new progress opens the possibility for surface and interface calculations involving semiconductors which were not possible with the necessary accuracy using the former versions of any code implementing Density functional Theory and therefore some important findings remained uncertain. Further, the recommendation to optimize within the Local Density Approximation and to use the lattice constant found in this way into the new code to proceed with a calculation is analyzed in detail and found appropriate, It remains, nevertheless, according to us, as a point to fix in more detail in the future.
Baquero Rafael
Camargo Julio A.
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