Density functional theory studies of structural, electronic and optical properties of cubic 3d-transition metal nitrides

The structural, elastic, electronic and optical properties of transition metal nitrides XN (X = Sc, Ti, V, Cr, Mn, Fe, Co, Ni, Cu and Zn) are investigated by ab initio Density Functional Theory (DFT) calculations. We find that all these XN compounds have negative heats of formation, indicating thermodynamic stability. In addition, their elastic properties results show good mechanical stability, indicating possible experimental synthesis. Band structures and density of states (DOS) analysis show that TiN, VN, CrN, CuN, CoN, NiN and ZnN are metallic, whilst MnN and FeN are half-metallic, with ScN being semiconducting. The electron charge density analysis shows charge transfer from X to N due to their electronegativity. Furthermore, analysis of the optical properties of XN compounds show that ZnN and NiN possesses the highest reflectivity and have the strongest absorption in the energy range of 0-61 eV. In addition, the plasma frequencies in these XN compounds can change from metallic to dielectric response if the incident light can be increased above 61 eV.

Automated summary

In this study, the properties of transition metal nitrides XN were investigated using ab initio DFT calculations. The compounds were found to be thermodynamically stable with good mechanical stability, and with some being metallic, while others were half-metallic or semiconducting. Analysis of charge transfer and optical properties also revealed interesting trends among the different XN compounds.