ISSN:
1089-7690
Source:
AIP Digital Archive
Topics:
Physics
,
Chemistry and Pharmacology
Notes:
For a general spin dimer that has different numbers of unpaired electrons at the two spin sites, we examined the relationship between the spin exchange parameter J and the energy difference between the broken-symmetry and highest-spin states of the spin dimer on the basis of the spin-Hamiltonian H(circumflex)=−JS(circumflex)1⋅S(circumflex)2. The resulting relationship was shown to be a generalization of Noodleman's formulas derived from the broken-symmetry method within density functional theory. We proposed a new method of calculating spin exchange parameters J within density functional theory on the basis of Slater's transition state concept. The intrachain J values of magnetic solids A2MnF5 (A=Rb, Cs, NH4, Na, Li) were calculated by using the "transition-state" and Noodleman's methods. The J values calculated by the transition-state method are in much better quantitative agreement with experiment. © 2001 American Institute of Physics.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1063/1.1342758
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