OICC Press International Nano Letters 2228-5326 10 3 (September 2020) 2020 08 10 The effects of charge-doping and structural-parameter variations on magnetic behavior of BaFe2As2 compound 10.1007/s40089-020-00308-8 EN Tahereh Niazkar Department of Physics, Shiraz Branch, Islamic Azad University, Shiraz, IR Gholamabbas Shams Department of Physics, Shiraz Branch, Islamic Azad University, Shiraz, IR Zahra Soltani Department of Physics, Shiraz Branch, Islamic Azad University, Shiraz, IR Journal Article 2020 08 10 Abstract In this paper, the effect of charge- doping and structural parameters on magnetic properties of BaFe 2 As 2 compound were investigated by density functional theory (DFT). As can be seen, substituting Fe sites with Mn increases the competition between the stripe and checkerboard magnetic type in the system and hence, the lack of superconductivity in BaFe 2− x Mn x compound has been observed. Furthermore, the results show strong magneto-elastic effect because of the variations of structural parameters through doping to the system which finally lead to the unusual magnetic behavior in Ba 1− x Tl x Fe 2 As 2 around x  = 0.05. The calculations also confirm that comparing to charge-doping, structural parameters have a major role in these materials.