An ab initio Study on the Mechanical Stability, Spin-Dependent Electronic Properties, Molecular Orbital Predictions, and Optical Features of Antiperovskite A(3)InN (A = Co, Ni)

[Image: see text] Structural, mechanical, spin-dependent electronic, magnetic, and optical properties of antiperovskite nitrides A(3)InN (A = Co, Ni) along with molecular orbital diagram are investigated here by using an ab initio density functional theory (DFT). The mechanical stability, deformation, damage tolerance and ductile nature of A(3)InN are confirmed from elastic calculations. Different mechanical anisotropy factors are also discussed in detail. The spin dependent electronic properties such as the band structure and density of states (DOS) of A(3)InN are studied and, the dispersion curves and DOS at Fermi level are different for up and down spins only in case of Co(3)InN. These calculations also suggest that Co(3)InN and Ni(3)InN behave as ferromagnetic and nonmagnetic, respectively. The induced total magnetic moment of Co(3)InN is found 2.735 μ(B)/cell in our calculation. Mulliken bond population analysis shows that the atomic bonds of A(3)InN are contributed by both ionic and covalent bonds. Molecular orbital diagrams of A(3)InN antiperovskites are proposed by analyzing orbital projected band structures. The formation of a molecular orbital energy diagram for Co(3)InN is similar to Ni(3)InN with respect to hybridization and orbital sequencing. However, the orbital positions with respect to the Fermi level (E(F)) and separations between them are different. The Fermi surface of A(3)InN is composed of multiple nonspherical electron and hole type sheets in which Co(3)InN displays a spin-dependent Fermi surface. The various ground-state optical functions such as real and imaginary parts of the dielectric constant, optical conductivity, reflectivity, refractive index, absorption coefficient, and loss function of A(3)InN are studied with implications. The reflectivity spectra reveal that A(3)InN reflects >45% of incident electromagnetic radiations in both the visible and ultraviolet region, which is an ideal feature of coating material for avoiding solar heating.