Comments on “Electronic and thermodynamic properties of B2-FeSi from first principles” [Physica B 406 (2011) 363-367] |
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Authors: | EC Ekuma |
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Institution: | Department of Physics and Astronomy, Louisiana State University (LSU), Baton Rouge, LA 70803, USA |
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Abstract: | Iron monosilicides (FeSi) is an important material with very interesting properties that can be harnessed for technological applications. Our attention has been drawn to the so-called first principle study of the electronic and thermodynamic properties of B2-FeSi by Zhao et al. (Physica B 406 (2011) 363-367) using pseudopotential plane wave method. They reported that FeSi in B2 phase is a narrow band gap material with a band gap of 0.05 eV using a generalized gradient approximation (GGA) potential implemented within the density functional theory (DFT) approximation. This comment comes to address an important oversight by these authors in the interpretation of their results. |
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Keywords: | Electronic properties Thermodynamic properties Band gap First principle GGA DFT |
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