Ab initio electronic band structure study of III–VI layered semiconductors

Daniel Olguín, Alberto Rubio-Ponce and Andrés Cantarero ()

The European Physical Journal B: Condensed Matter and Complex Systems, 2013, vol. 86, issue 8, 1-9

Abstract: We present a total energy study of the electronic properties of the rhombohedral γ-InSe, hexagonal ε-GaSe, and monoclinic GaTe layered compounds. The calculations have been done using the full potential linear augmented plane wave method, including spin-orbit interaction. The calculated valence bands of the three compounds compare well with angle resolved photoemission measurements and a discussion of the small discrepancies found has been given. The present calculations are also compared with recent and previous band structure calculations available in the literature for the three compounds. Finally, in order to improve the calculated band gap value we have used the recently proposed modified Becke-Johnson correction for the exchange-correlation potential. Copyright EDP Sciences, SIF, Springer-Verlag Berlin Heidelberg 2013

Keywords: Solid State and Materials (search for similar items in EconPapers)
Date: 2013
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DOI: 10.1140/epjb/e2013-40141-1

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