First Principles Investigation of Structural, Electronic and Mechanical Properties of NaVF 3

Abstract

In this research, first principles calculations of NaVF₃ perovskite are performed using the Quantum ESPRESSO software package. The structural, electronic, magnetic, and mechanical properties of NaVF₃ are computed. The electronic structure reveals that it exhibits half-metallic ferromagnetism, with conducting nature in the spin-up channel and non-conducting in the spin-down channel. The half-metallicity and ferromagnetism in NaVF₃ are further confirmed by the integral magnetic moment of  3 μ_B. The mechanical properties analysis reveals that NaVF₃ is mechanically stable, ductile, and displays significant elastic anisotropy.