فهرست نشریات علمی دسترسی آزاد ایران

Based on the calculations of density functional theoryand Generalized Gradient approximation (GGA),mechanical, electronic, optical and thermoelectricproperti BaFe2-xZnxAs2 (x=0,1,2) have been investigatedin orthorhombic phase. For all three BaFe2-xZnxAs2(x=0,1,2), the energy curves have an equilibrium point interms of their volume. For x=1 and x=2, the bonds takeon an ionic shape. Electronic calculations show that byapplying the modified Becke-Johonsom (mBJ)approximation, the x=2 compound is converted to a ptypesemiconductor with a gap of 0.11 eV. However,magnetic behavior can be seen for the other twoimpurities. At x=2, the band structure illustrates a directgap. Optical diagrams display that the parts of thedielectric function exhibit strong metallic behavior forimpurities x=0, 1, and also an optical gap can be detected.Moreover, the Seebeck coefficient provides that a goodstability is observed in its behavior at room temperatureonwards to reach the saturation limit of 200 μvK-1.Additionally, the figure of merit reaches a saturation limitin the range of 0.6 to 0.7 at this temperature range.