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

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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.

Published in:

Journal of Applied Physics  (Volume:110 ,  Issue: 2 )

Date of Publication:

Jul 2011

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