Electronic and optical properties of the orthorhombic compounds FeX2 (X = P, As and Sb)

First principles calculations, by means of the full-potential linearized augmented plane wave (FP-LAPW) method within the local density approximation (LDA), were carried out for the structural, electronic and optical properties of the orthorhombic compounds FeP2, FeAs2 and FeSb2. The structural properties are determined through the total energy minimization and the relaxation of the internal parameters. The modified Becke-Johnson (mBJ) method is applied for the electronic structure of FeSb2. Our LDA-calculation shows that the first two compounds are indirect-gap semiconductors, while for the third one it predicts a small hole-pocket at the R point. The mBJ gives a semiconducting state with an indirect energy gap of 0.248 eV for FeSb2. The overall shape of the calculated imaginary parts of the dielectric tensor is similar for the three compounds. The assignment of the structures in the optical spectra and band structure transitions are investigated. The electronic dielectric constant along (0 1 0) direction is the largest for the three compounds. For FeAs2, the calculated components of reflectivity have the same trend of variation as the measured ones in the energy range 1.54-3.1 eV. (C) 2013 Elsevier B.V. All rights reserved.