Structural, Electronic, Elastic and Magnetic Properties of Ln(3)QIn (Ln = Ce, Pr and Nd; Q = C and N) anti-perovskites

Abstract

Structural, electronic, elastic and magnetic properties of Ln(3)QIn (Ln = Ce, Pr and Nd; Q = C and N) anti-perovskites were studied using density functional theory. The measured structural parameters were much reliable with experiments and decreased with the contraction of atomic radii of R and Q atoms. Electronic properties show that the overlapping of Ln-f states around the Fermi level is responsible for the metallic property of these compounds. The electrical resistivity of these compounds shows that the compounds under study show good conductivity at 25 degrees C. Elastic properties of these compounds show that they are mechanically stable with an anisotropic and ductile nature. Magnetic susceptibility and magnetic ordering show that all the compounds are A-type antiferromagnetic, having Neel temperatures of 9 K to 12 K, respectively. Due to the antiferromagnetic nature of these compounds, magnetic probes are unable to read the data stored in the antiferromagnetic moments, and data remains unaffected through disturbing magnetic fields.