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Volumn 82, Issue 10, 2010, Pages

Coupled frustrated quantum spin- 1 2 chains with orbital order in volborthite Cu3 V2 O7 (OH )2.2 H2 O

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EID: 77957580466     PISSN: 10980121     EISSN: 1550235X     Source Type: Journal    
DOI: 10.1103/PhysRevB.82.104434     Document Type: Article
Times cited : (46)

References (44)
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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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    • Only spin degrees of freedom are varied, keeping the orbital GS preserved.
    • Only spin degrees of freedom are varied, keeping the orbital GS preserved.
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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)
  • 36
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    • note
    • + 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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    • 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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    • 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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