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Mn-Cr intersite independent magnetic behavior and electronic structures of LaMn3Cr4O12: Study from first-principles.
- Source :
-
Journal of Applied Physics . Jul2011, Vol. 110 Issue 2, p023711. 6p. - Publication Year :
- 2011
-
Abstract
- 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. [ABSTRACT FROM AUTHOR]
- Subjects :
- *MANGANESE
*CHROMIUM
*MAGNETISM
*ELECTRONIC structure
*LANTHANUM
*TRANSITION metals
Subjects
Details
- Language :
- English
- ISSN :
- 00218979
- Volume :
- 110
- Issue :
- 2
- Database :
- Academic Search Index
- Journal :
- Journal of Applied Physics
- Publication Type :
- Academic Journal
- Accession number :
- 63502123
- Full Text :
- https://doi.org/10.1063/1.3610504