Orbital competition of Mn3+ and V3+ ions in Mn1+xV2-xO4.

The structure and magnetic properties of Mn1+xV2-xO4 (0 a) phase transition was observed. For x > 0.3, the system maintained the tetragonal lattice. The collinear and noncollinear magnetic transition was also observed for all compositions. To reveal the dynamics of the ground state, first principle simulation was applied to not only analyze the orbital effects of Mn2+, Mn3+, and V3+ ions, but also the related exchange energies.