Mn-Cr intersite independent magnetic behavior and electronic structures of LaMn3Cr4O12: Study from first-principles
作者： Shuhui Lv , Hongping Li , Xiaojuan Liu , Jian Meng
DOI: 10.1063/1.3610504
关键词: Electronic correlation 、 Spins 、 Inductive coupling 、 Ab initio quantum chemistry methods 、 Magnetic structure 、 Antiferromagnetism 、 Condensed matter physics 、 Néel temperature 、 Chemistry 、 Magnetoresistance 、 General Physics and Astronomy
摘要: The magnetic and electronic structures of LaMn3Cr4O12 are investigated using the full-potential linearized augmented plane wave method within both generalized gradient approximation (GGA) GGA + U (electronic correlation) methods. calculated results indicate that is an antiferromagnetic insulator. ordering demonstrated to be G-type Mn-site Cr-site spins. However, there no obvious coupling between sublattices, which verified by separate distribution their corresponding partial density states. Moreover, constants JCr-Cr JMn-Mn predicted − 5.0 (− 2.8) − 0.83 (− 0.63) meV GGA (GGA + U), respectively, consistent with experimentally observed two independent Neel temperatures (TN1 TN2). densities states reveal reported charge formula LaMn3+3Cr3+4O12.
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