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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
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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.
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We note substantial reduction of the magnetic moment on Ag center in comparison with Cs2AgF4.
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2; nevertheless, the correct results are obtained with the B3LYP functional or with the LSDA-U approaches.Compare:
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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
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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.
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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
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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.
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Pressure-induced metallization of oxocuprates has been successful only for partially chemically-doped systems, abstract #P13.007.
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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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