Abstract
In this work, we have investigated the ground state electronic and magnetic properties of CaNbO3 perovskite using the density functional theory, along with the Hubbard corrections. The study of structural, electronic, and magnetic properties was carried out using semi-empirical parameters. The structural properties reveal that Nb-O bond lengths are unequal in all directions, and ∠O-Nb-O bond angles are not equal to 90°, which makes NbO6 octahedra distorted. The electronic behavior of the compound, considering the strong correlation effect, shows a metal–insulator transition. The reason for this transition is found to be Jahn–Teller distortion. The stable magnetic state of the compound is obtained to be a G-type antiferromagnetic, using various U values.
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