Comments on Electronic and thermodynamic properties of B2-FeSi from first principles [Physica B 406 (2011) 363367]

摘要

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) 363367) 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.