“…Our ab initio calculations were based on spin-polarized DFT within the formulation proposed by Perdew–Burke–Ernzerhof (PBE) for the exchange–correlation energy functional, which provide an accurate description of the physical properties addressed in this work such as alloys, lattice parameters, magnetic anisotropy energies, and so forth. ,− The Kohn–Sham equations were solved using the all-electron projected augmented-wave method, , as implemented in the widely used Vienna Ab initio Simulation Package (VASP), version 5.4.4. , The equilibrium geometries for all calculations were obtained using the scalar-relativistic approximation to describe the valence electrons, that is, spin–orbit coupling (SOC) was not taken into account for the valence states, however, the SOC within the non-collinear spin approach was considered to calculate the magnetic properties . For all calculations, we employed a self-consistent electronic convergence criteria of 10 –6 eV, while the optimized structures were obtained once the atomic forces are smaller than 0.010 eV Å –1 on all atoms.…”