Defect trapping and phase separation in chemically doped bulk AgF2

Abstract

We report a computational survey of chemical doping of silver(II) fluoride, an oxocuprate analog. We find that the ground-state solutions exhibit strong tendency for localization of defects and for phase separation. The additional electronic states are strongly localized and the resulting doped phases exhibit insulating properties. Our results, together with previous insight from experimental attempts, indicate that chemical doping may not be a feasible way towards high-temperature superconductivity in bulk silver(II) fluoride.

arXiv comment14 pages and 6 pages of supplement, 8 figures and 1 Table

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• High-pressure phase relations of Bi${}_2$Sr${}_2$CaCu${}_2$O${}_{8+\delta }$ single crystals
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• Novel Ternary AgIICoIIIF5 Fluoride: Synthesis, Structure and Magnetic Characteristics
• Controlling Orbital Ordering of Intergrowth Structures with Flat [Ag(II)F2] Layers to Mimic Oxocuprates(II)
• Prediction of Novel Li-AgII-F Compounds using Evolutionary Algorithms