Defect trapping and phase separation in chemically doped bulk AgF2

TL;DR

This study uses computational methods to investigate chemical doping in bulk AgF2, revealing defect trapping, phase separation, and insulating behavior, suggesting doping may not induce high-temperature superconductivity in this material.

Contribution

The paper provides the first detailed computational analysis of doping effects in AgF2, highlighting challenges for achieving superconductivity.

Findings

Doped AgF2 tends to localize electronic states and phase separate.

Doped phases remain insulating despite added carriers.

Chemical doping is unlikely to produce high-temperature superconductivity in 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.