Abstract
The structural, elastic, electronic, and thermodynamic properties of the cubic NaAlO3-perovskite are calculated using the full potential linearized augmented plane wave with local orbital (FP-LAPW)+lo. The exchange-correlation energy, is treated in generalized gradient approximation (GGA) using the Perdew–Burke–Ernzerhof (PBE) parameterization. The calculated equilibrium parameter is in good agreement with other works. The bulk modulus, elastic constants and their related parameters, such as Young modulus, shear modulus, and Poisson ratio were predicted. The electronic band structure of this compound has been calculated using the Angel-Vosko (EV) generalized gradient approximation (GGA) for the exchange correlation potential. We deduced that NaAlO3-perovskite exhibit a wide-gap which it is an indirect from R to Γ point. The analysis of the density of states (DOS) curves shows ionic and covalent character bond for Al–O and Na–O respectively.To complete the fundamental characterization of NaAlO3 material we have analyzed the thermodynamic properties using the quasi-harmonic Debye model.
Sign-in/Register to access full text options 
Free) 
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a call
