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Volumn 2, Issue 2, 2008, Pages 71-73

Prediction of giant antiferromagnetic coupling in exotic fluorides of Ag

Author keywords

[No Author keywords available]

Indexed keywords

AFM; ANTIFERROMAGNETIC COUPLING; ANTIFERROMAGNETS; COUPLING CONSTANTS; DENSITY FUNCTIONAL THEORY CALCULATIONS; INTRA-LAYER;

EID: 69249083757     PISSN: 18626254     EISSN: 18626270     Source Type: Journal    
DOI: 10.1002/pssr.200701286     Document Type: Article
Times cited : (34)

References (36)
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    • For consistency with the previously published results [2, 5, 6] we have applied DFT methods (VASP). We have used the Generalized Gradient Approximation with the PBE functional, 600 eV cutoff and κ-point grids of 6 × 6 × 6 (Cs2AgF4) and 8 × 12 × 6 (AgF2) for the primitive cells of Cs2AgF4 and of δ-AgF2 (Z = 2, see SI), and 6 × 6 × 10 for the √2 × √2 × 2 cell of CaCuO2. Spin polarization was enforced for the AFM and FM calculations. The recommended Wigner-Seitz radii of 1.34 Å (Ag) and 0.72 Å (F) were used
    • For consistency with the previously published results [2, 5, 6] we have applied DFT methods (VASP). We have used the Generalized Gradient Approximation with the PBE functional, 600 eV cutoff and κ-point grids of 6 × 6 × 6 (Cs2AgF4) and 8 × 12 × 6 (AgF2) for the primitive cells of Cs2AgF4 and of δ-AgF2 (Z = 2, see SI), and 6 × 6 × 10 for the √2 × √2 × 2 cell of CaCuO2. Spin polarization was enforced for the AFM and FM calculations. The recommended Wigner-Seitz radii of 1.34 Å (Ag) and 0.72 Å (F) were used.
  • 12
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    • FM is not necessarily incompatible with SC
    • FM is not necessarily incompatible with SC: (a) S. S. Saxena et al., Nature 406, 587 (2000).
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    • 4.
    • We note substantial reduction of the magnetic moment on Ag center in comparison with Cs2AgF4.
  • 22
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    • 2; nevertheless, the correct results are obtained with the B3LYP functional or with the LSDA-U approaches.Compare:
    • The DFT methods based on Local Spin Density Approximation cannot reproduce the AFM ground state for CaCuO2; nevertheless, the correct results are obtained with the B3LYP functional or with the LSDA-U approaches. Compare: D. Singh et al., Physica C, 162-164 1431 (1989);
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    • 2 have converged to the 'nonmagnetic metal' ground state, with the FM solution over 0.5 eV/Cu above. The difference between CaCuO2 and δ-AgF2 suggests that the reasons beyond the AFM ordering of both materials may be of different nature
    • 2 have converged to the 'nonmagnetic metal' ground state, with the FM solution over 0.5 eV/Cu above. The difference between CaCuO2 and δ-AgF2 suggests that the reasons beyond the AFM ordering of both materials may be of different nature.
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    • Shimizu, K.1
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    • DFT tends to underestimate the electronic bandgap, but the highest-energy optical phonon (at about 70 meV for α-AgF2 at ambient pressure and even stiffer for δ-AgF2 at increased pressure) might facilitate delocalization. Both effects affecting the metallization pressure, are likely to cancel
    • DFT tends to underestimate the electronic bandgap, but the highest-energy optical phonon (at about 70 meV for α-AgF2 at ambient pressure and even stiffer for δ-AgF2 at increased pressure) might facilitate delocalization. Both effects affecting the metallization pressure, are likely to cancel.
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    • Pressure-induced metallization of oxocuprates has been successful only for partially chemically-doped systems, abstract #P13.007.
    • Pressure-induced metallization of oxocuprates has been successful only for partially chemically-doped systems: T. Cuk et al., APS March Meeting 2007, abstract #P13.007.
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    • J. K. Burdett, in: Chemical Bonding in Solids (Oxford University Press, New York, 1995).
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