Comment on 'DFT investigation of structural, electronic and optical properties of pure and Er-doped ZnO: Modified Becke-Johnson exchange potential'

摘要

Recently, Alkahtani et al. [1] studied the structural, electronic and optical properties of pure ZnO and Er-doped ZnO using generalized gradient approximation plus modified Becke-Johnson exchange potential. They doped erbium (Er) atom to ZnO zinc-blende structure. They did not perform spin polarized calculations, so their obtained electronic and optical properties are wrong. Also, the intra-band transition has not been considered in the their optical investigations. The correct form of these properties is presented and discussed in this paper. (C) 2017 Elsevier GmbH. All rights reserved.