Understanding the influences of Mg doping on the physical properties of SrMoO3 perovskite

The structural, mechanical, and electronic properties of perovskite molybdates are a topic of frequent study in materials science. In this study, the influence of Mg doping on the physical metallurgy of perovskite molybdates is investigated using first-principles calculations based on density functional theory (DFT) and molecular dynamics (MD) simulation. Our calculated optimized lattice parameters (3.9945, 3.8964, 3.8634, 3.8440, and 3.7952 Å [mentioned only DFT data, MD data listed in Table 2] for x = 0, 0.1, 0.2, 0.3, and 0.4 respectively) of SrMo1−xMgxO3 are highly consistent with other experimental results (3.9762, 3.9695, and 3.9649 Å for x = 0, 0.1, and 0.2 respectively) and some available theoretical results (3.9720 Å for x = 0, no previous data available for Mg-doped…