LiFe{sub 2}Cl{sub n} (n = 4–6) clusters: Double-exchange mediated molecular magnets
- Physics Department, Virginia Commonwealth University, Richmond, Virginia 23284 (United States)
A systematic study of LiFe{sub 2}Cl{sub n} (n = 4–6) clusters, based on gradient corrected density functional theory (DFT), shows that the electron contributed by Li can transform antiferromagnetic Fe{sub 2}Cl{sub n} (n = 4 and 6) clusters into ferromagnetic clusters. In Fe{sub 2}Cl{sub 6} (Fe{sub 2}Cl{sub 4}) cluster, the Fe atoms in +3 (+2) oxidation states are aligned antiferromagnetically, consistent with the super-exchange model. The extra electron from Li atom creates a charge disproportionation in the LiFe{sub 2}Cl{sub 6} (LiFe{sub 2}Cl{sub 4}) cluster that mediates the double-exchange interaction between the Fe atoms. Antiferromagnetic to ferromagnetic transition can also be induced by hole doping as seen to be the case with Fe{sub 2}Cl{sub 5} which has a ferromagnetic ground state. Simultaneous electron and hole doping is also seen to impact on the magnetic properties of LiFe{sub 2}Cl{sub 5} which can be viewed as (Fe{sub 2}Cl{sub 4}+LiCl). While Fe{sub 2}Cl{sub 4} is antiferromagnetic and LiCl is nonmagnetic, the ground state of LiFe{sub 2}Cl{sub 5} is ferromagnetic. We also analyzed the results with on-site Coulomb interaction U by performing DFT+U calculations. These results can be useful in the synthesis of functional molecular magnets.
- OSTI ID:
- 22350983
- Journal Information:
- Applied Physics Letters, Vol. 105, Issue 16; Other Information: (c) 2014 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA); ISSN 0003-6951
- Country of Publication:
- United States
- Language:
- English
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