A DFT study on transformation of TiN's atomic chain structure into atomic chain structures of HfN and ZrN

New spintronic, magnetic, magneto-optic, and biomedical applications call for two-dimensional magnetic materials with programmable electronic characteristics. Based on the fundamentals of density functional theory, the atomic chain structure of TiN in this study has been converted into the atomic chain structures of HfN and ZrN. The analysis of structural stability, density and projected density of states (DOS, PDOS), band structures, and magnetic behaviour of the proposed chain system configurations of Ti8-xZrxN8 and Ti8-xHfxN8 (where x belongs to {0–7}) has been done to observe the changes with respect to the existing bulk structures of TiN, ZrN, and HfN. The obtained results indicate that the systems under study possess an indirect band gap, higher conductivity, and consistent magnetic moment. These attributes of proposed atomic chain structures will certainly be useful for a variety of optoelectronic and biomedical applications.