Mn-Cr intersite independent magnetic behavior and electronic structures of LaMn3Cr4O12: Study from first-principles

The magnetic and electronic structures of LaMn3Cr4O12 are investigated using the full-potential linearized augmented plane wave method within both the generalized gradient approximation (GGA) and GGA + U (electronic correlation) methods. The calculated results indicate that LaMn3Cr4O12 is an antiferromagnetic insulator. The magnetic ordering is demonstrated to be G-type within both Mn-site and Cr-site spins. However, there is no obvious magnetic coupling between Mn-site and Cr-site sublattices, which is verified by the separate distribution of their corresponding partial density of states. Moreover, the magnetic coupling constants of JCr-Cr and JMn-Mn are predicted to be - 5.0 (- 2.8) and - 0.83 (- 0.63) meV within GGA (GGA + U), respectively, consistent with the experimentally observed two independent Néel temperatures (TN¹ and TN²). The calculated densities of states reveal the experimentally reported charge formula of LaMn³⁺3Cr³⁺4O12.