2020/12/17 by Dominik Kurzydłowski, Mariana Derzsi, Eva Zurek +1 · 1 citation
Chemistry · Earth and Planetary Sciences · Materials Science · Physics and Astronomy · #Ambient pressure #Antiferromagnetism #Band gap #Chemical stability #Fermi level #High-pressure geophysics and materials #Inorganic Fluorides and Related Compounds #Paramagnetism #Phase (matter) #Phase diagram #Stoichiometry #Thermal Expansion and Ionic Conductivity #cond-mat.mtrl-sci #cond-mat.str-el
paper · pdf · doi:10.1002/chem.202100028
published as Chemistry - A European Journal 2021
arxiv created 2020/12/17 · openalex created_date 2020/12/21 · openalex publication_date 2021/01/20 · arxiv updated 2021/01/22 · openalex updated_date 2026/08/05
Abstract The silver‐fluorine phase diagram has been scrutinized as a function of external pressure using theoretical methods. Our results indicate that two novel stoichiometries containing Ag + and Ag 2+ cations (Ag 3 F 4 and Ag 2 F 3 ) are thermodynamically stable at ambient and low pressure. Both are computed to be magnetic semiconductors under ambient pressure conditions. For Ag 2 F 5 , containing both Ag 2+ and Ag 3+ , we find that strong 1D antiferromagnetic coupling is retained throughout the pressure‐induced phase transition sequence up to 65 GPa. Our calculations show that throughout the entire pressure range of their stability the mixed‐valence fluorides preserve a finite band gap at the Fermi level. We also confirm the possibility of synthesizing AgF 4 as a paramagnetic compound at high pressure. Our results indicate that this compound is metallic in its thermodynamic stability region. Finally, we present general considerations on the thermodynamic stability of mixed‐valence compounds of silver at high pressure.