A Density Functional Theory Study of the Electronic Properties of Isovalent Mg-Substituting-Ba for BaFe2As2

Doping at various positions of BaFe₂As₂, providing stable chemical pressure and adjusting carriers, has always been a popular research topic. In the work, we conducted a comprehensive theoretical study on the isovalent Mg-substituting-Ba for BaFe₂As₂ by using the density functional theory (DFT) method. All DFT calculations were performed with the set of GTH-PBE/DZVP-MOLOPT-SR-GTH. By exhaustively post-processing the DFT-calculated wavefunction, the electronic properties such as HOCO, ELF, BO, charge population, LOL-π, IRI, etc., were reported. Up to now, the investigations of electronic properties for novel Mg-doped BaFe₂As₂ based on the generated wavefunction are barely, thus it is well expected that our results with the corresponding method will benefit the research of the Fe-based superconductors family.