© November 2021| IJIRT | Volume 8 Issue 6 | ISSN: 2349-6002 IJIRT 153266 INTERNATIONAL JOURNAL OF INNOVATIVE RESEARCH IN TECHNOLOGY 421 A First Principle calculation of CaMoN 3 perovskites material Hardik Dave 1 , Mitesh Solanki 2 , Aditya Vora 3 1,3 Department of Physics, Gujarat University, Ahmedabad, Gujarat, India 2 Department of crystal growth and theoretical physics, pandit Deendayal Petroleum University, Gandhinagar, Gujarat. India Abstract - In the framework of density functional theory, the electronic structure of nitrogen-based CaMoN3 was calculated in QUANTUM ESSPRESSO. Currently, GGA-PBE was used to precisely reproduce the ground- state parameters, as well as electrical and phonon properties. a variety of crystals. the electronic wave function in periodic crystal and augmented charges were represented by plane waves with cut-off energies The Brillouin zone was integrated using mesh of k-points and the Monkhorst–Pack scheme. These convergence variables characterize the band structure and density of early described states. Density functional perturbation theory estimates phonon properties using the linear response method. And Elastics Constant calculation of CaMoN3 nitrogenase perovskite material. INTRODUCTION Many inorganic nitrides, which are significant technical materials[1], fall into one of two families: hexagonal main-group metal nitride semiconductors, as well as cubic transition-metal nitride semiconductors[2].superconductors, are a type of superconductor (TMNs). This experimental and theoretical research identifies a family of ternary MgxTM1xN (TM = Ti, Zr, Hf, etc.) compounds[3]. Nb nitrides that act as a bridge between these groups. Nonetheless, these materials having crystal forms generated from rocksalt that are comparable to binary TMNs[4], They have enormous semiconducting band structures and semiconducting band structures when viewed electrically. dielectric constants, and characteristics that are disorder-tunable [5]. In the last decade, there has been a surge of interest in semiconducting II-IV-N2 ternaries[4], which are structurally similar to III-N wurtzite compounds but include the main-group III3+ metal[6].substituted with metals from groups II2+ and IV4+ (for example, Instead of Ga 3+ [7], use Zn2 + [8] and Ge 4+ [9]. We recently extended this materials design idea to ternary nitrides. other main-group (for example, Sb 5+ in Zn2SbN3[2] and TM (Mo 6+ in Zn2SbN3. The elements ZnMo3N4 [2] in wurtzite-derived crystal formations. However, it is unclear if a comparable method might be applied. The use of first-principle calculations within the context of density functional theory (DFT) [10] to the analysis of physical characteristics of materials has proven effective[11]. The geometric structure created in this study is optimized using total energy minimization calculations, and the Nitrogen-based CaMoN3 is used. The system with the lowest free energy is chosen for electronic structure computation[12]. The connection between DFT calculations for the geometric structure, electronic structure, Density of State, Phonon Calculation, and Elastic Constant properties are used to examine. In this research article Figure 1. crystal structure of CaMoN3 perovskite material First Principle Calculation method The extremely GGA pseudopotential approach was used to calculate the electronic structure of Nitrogen-