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See supplementary material at http://link.aps.org/supplemental/10.1103/ PhysRevB.82.104434 for finite lattices used for exact diagonalization, comparison of different exchange-correlation potentials, WF fits, numerical values of transfer integrals, and the basis set used in the DFT calculations
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77957605257
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Only spin degrees of freedom are varied, keeping the orbital GS preserved.
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Only spin degrees of freedom are varied, keeping the orbital GS preserved.
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35
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77957550309
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The situation is even more complicated because the choice of Ud depends on the relevant orbital (Ref.) and thus different values of Ud should be used for Cu(1) and Cu(2).
-
The situation is even more complicated because the choice of U d depends on the relevant orbital (Ref.) and thus different values of U d should be used for Cu(1) and Cu(2)
-
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37
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77957605749
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note
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+ materials, U d = 10 ± 1.5 eV for Cu(1) and U d = 7 ± 1.5 eV for Cu(2) were chosen as typical values with sizable error bars for the resulting exchange integrals to account for the uncertainties in U d. An extensive study of the details including the DCC will be published elsewhere
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40
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77957585446
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Note that due to boundary effects also for the classical model on that finite lattice the expression given above is modified to J2 class =0.340 | J1 | +0.166 Jic.
-
Note that due to boundary effects also for the classical model on that finite lattice the expression given above is modified to J 2 c l a s s = 0.340 | J 1 | + 0.166 J ic
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77957564728
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At low temperatures, finite-size effects are strong as evidenced by a sizable deviation between the results for different lattices as well as between N=18 and N=24 curves for the lattice 2.
-
At low temperatures, finite-size effects are strong as evidenced by a sizable deviation between the results for different lattices as well as between N = 18 and N = 24 curves for the lattice 2
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