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Volumn 80, Issue 20, 2009, Pages

Electronic structure and magnetic properties of Li2ZrCuO 4: A spin- 1/2 Heisenberg system close to a quantum critical point

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EID: 77954754595     PISSN: 10980121     EISSN: 1550235X     Source Type: Journal    
DOI: 10.1103/PhysRevB.80.205111     Document Type: Article
Times cited : (22)

References (50)
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    • Similarities between organic and cuprate superconductors
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  • 12
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    • Recent inelastic neutron-scattering data arXiv:0909.5687 yield α=0.31 for Li2 CuO2 and suggest that the ferromagnetic in-chain ordering in this compound is stabilized by the antiferromagnetic interchain interactions.
    • Recent inelastic neutron-scattering data arXiv:0909.5687 yield α = 0.31 for Li 2 CuO 2 and suggest that the ferromagnetic in-chain ordering in this compound is stabilized by the antiferromagnetic interchain interactions.
  • 22
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    • The total-energy calculations for the Li(1) position (Sec. ) have been carried out with both versions to ensure the independence from the basis set.
    • The total-energy calculations for the Li(1) position (Sec.) have been carried out with both versions to ensure the independence from the basis set.
  • 23
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  • 27
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    • Since in Ref. and in the ICSD(59618) the lattice parameters and internal coordinates are inconsistent or erroneous, we explicitly provide the parameters used in the calculations: space group Cccm (66), a=9.385 Å, b=5.895 Å, c=5.863 Å, Cu(0.0, 0.0, 0.5), Li(1)(0.21, 0.75, 0.0), Li(2)(0.0, 0.5, 0.25), Zr(0.25, 0.25, 0.0), O (1) (-0.0246,0.228,0.5 ), O(2)(0.2662, 0.0, 0.25).
    • Since in Ref. and in the ICSD(59618) the lattice parameters and internal coordinates are inconsistent or erroneous, we explicitly provide the parameters used in the calculations: space group C c c m (66), a = 9.385 Å, b = 5.895 Å, c = 5.863 Å, Cu(0.0, 0.0, 0.5), Li(1)(0.21, 0.75, 0.0), Li(2)(0.0, 0.5, 0.25), Zr(0.25, 0.25, 0.0), O (1) (- 0.0246, 0.228, 0.5), O(2)(0.2662, 0.0, 0.25).
  • 28
  • 29
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    • For the high-symmetry position (SYM) Li(1) is placed at (0.25, 0.75, 0.0).
    • For the high-symmetry position (SYM) Li(1) is placed at (0.25, 0.75, 0.0).
  • 30
    • 77954694539 scopus 로고    scopus 로고
    • O(1) was placed at (0.0, 0.228, 0.5). This structural variation decreases the Cu-O bond length by 0.01Å, and increases the Cu-O-Cu bond angle along the edge-shared chain by 0.8°.
    • O(1) was placed at (0.0, 0.228, 0.5). This structural variation decreases the Cu-O bond length by 0.01 Å, and increases the Cu-O-Cu bond angle along the edge-shared chain by 0.8°.
  • 31
    • 77954729185 scopus 로고    scopus 로고
    • The experimentally determined distance between the two possible sites of a split position is 0.757Å. For the VCA calculation the distance has been enlarged to 1.314Å.
    • The experimentally determined distance between the two possible sites of a split position is 0.757 Å. For the VCA calculation the distance has been enlarged to 1.314 Å.
  • 33
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    • The error bars take into account the differences between the two Li(1) models (see Fig. , top) and the numerical errors of the fitting procedure.
    • The error bars take into account the differences between the two Li(1) models (see Fig., top) and the numerical errors of the fitting procedure.
  • 34
    • 77954747554 scopus 로고    scopus 로고
    • We doubled the unit cell along the chain direction and stabilized the following periodic spin arrangements to calculate J1 and J2: ↑↑↑↑,↑↓↑↓,↓↑↑↑.
    • We doubled the unit cell along the chain direction and stabilized the following periodic spin arrangements to calculate J 1 and J 2: ↑ ↑ ↑ ↑, ↑ ↓ ↑ ↓, ↓ ↑ ↑ ↑.
  • 35
    • 77954710534 scopus 로고    scopus 로고
    • For Ud =5.5eV and Ud =8.0eV we obtain J1 =-16.7meV, J2 =4.1meV, α=0.25 and J1 =-10.1 meV, J2 =1.9meV, α=0.19, respectively.
    • For U d = 5.5 eV and U d = 8.0 eV we obtain J 1 = - 16.7 meV, J 2 = 4.1 meV, α = 0.25 and J 1 = - 10.1 meV, J 2 = 1.9 meV, α = 0.19, respectively.
  • 41
    • 77954723656 scopus 로고    scopus 로고
    • Besides the very small energy differences compared to the large total energy for different Li(1) elongations from the equilibrium position, the main problem for larger cells is the rather bad convergency behavior. The bad convergency is related to the well-known problem of "charge shuffling" between (with respect to their charge density) almost identical but crystallographically formally different atoms.
    • Besides the very small energy differences compared to the large total energy for different Li(1) elongations from the equilibrium position, the main problem for larger cells is the rather bad convergency behavior. The bad convergency is related to the well-known problem of "charge shuffling" between (with respect to their charge density) almost identical but crystallographically formally different atoms.
  • 44
    • 77954691436 scopus 로고    scopus 로고
    • note
    • The remaining parameters of the five-band extended Hubbard model read U d = 8.5 eV, U p = 4.1 eV, U p p = 2.9 eV, K p = 0.6 eV (Hund's rule coupling on O-sites), V p d = 0.65 eV (intersite Coulomb interaction, neglected in Ref.), ε d = 0, ε p x = 3.6 eV (in chain) and ε p y = 3.4 eV (perpendicular to the chain). The transfer integrals read t p y d = 0.662 eV, t p x d = 0.765 eV, t p x p x = 0.84 eV, t p y p y = - t p x p x / 4 in chain direction as well as 0.96 and - 0.24 eV in transversal direction (see also Ref., notice the different notation of the chain axis (see Fig.).
  • 45
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    • -6.
    • - 6.
  • 47
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    • Eskes, H.1    Jefferson, J.H.2
  • 49
    • 77954691066 scopus 로고    scopus 로고
    • Similar problems occur also for J2 except the fact that it is hardly affected by Kpd but by the much smaller value Kpp. In the present calculation we have therefore ignored Kpp as it is usually done in the literature.
    • Similar problems occur also for J 2 except the fact that it is hardly affected by K p d but by the much smaller value K p p. In the present calculation we have therefore ignored K p p as it is usually done in the literature.


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.