Systematic investigation of physical properties of MgXO (X = Cr, Mn, Fe, Co, Ni); a computational approach

Material development is primarily dependent on their design and theoretical exploration. Density functional theory is a great tool to achieve this goal. Here, MgXO (X = Cr, Mn, Fe, Co, Ni) are considered in order to reveal their full characteristics using density functional theory. MgXO (X = Cr, Mn, Fe, Co, Ni) are investigated in terms of their structural, elastic, mechanical, thermodynamic, electronic, and dynamic properties. The formation energies for MgXO (X = Cr, Mn, Fe, Co, Ni) are found to be negative implying synthesisability and dynamic stability of these materials. The evolution of elastic constants of materials demonstrates that all materials satisfy the Born stability criterion, hence MgXO (X = Cr, Mn, Fe, Co, Ni) are mechanically stable. Several polycrystalline parameters are derived by using elastic constants and evaluated. All materials are found be brittle, hard (Vickers hardness) and magnetic. They exhibit some degree of anisotropy in Young/Shear modulus and Poisson’s ratio. The electronic band structures for MgCrO, MgMnO and MgFeO indicated a semi-metallic nature whereas for MgCoO and MgNiO indicated metallic nature because both the majority and minority energy bands cut the Fermi level. The phonon modes are found to be in positive frequencies that confirms dynamical stability. The materials’ free energy, entropy, specific heat capacity, Debye and melting temperatures, minimum thermal conductivity and Grüneisen parameters are also obtained and discussed.