Impact of structural distortion on electronic and magnetic properties of La2MnVO6 double perovskite: An ab initio approach

We have studied the detailed structural, electronic, and magnetic properties of La2MnVO6 double perovskite considering both ab initio and semiempirical parameters within the density functional formalism. We have also considered the strong electron correlation (density functional theory plus the Hubbard potential U) in our calculations to determine the ground state of the compound. Investigation of detailed structural properties with both ab initio and semiempirical parameters reveals that the structure obtained with the semiempirical parameters is more distorted, having more distorted octahedra than the theoretically optimized structure obtained with the variable-cell relaxation method. The stable magnetic phase of the compound is obtained as ferromagnetic with use of the energy minimization principle with the Hubbard potential. Study of the electronic properties shows that the compound is a half-metal with the ab initio parameters, whereas it behaves as a semimetal with the semiempirical parameters. The final ground state of the compound is concluded to be a ferromagnetic metal.