A First Principle calculation of CaMoN3 perovskites material
Author(s):
Hardik dave, Mitesh Solanki, Aditya Vora
Keywords:
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
Article Details
Unique Paper ID: 153266

Publication Volume & Issue: Volume 8, Issue 6

Page(s): 421 - 426
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