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Title: Fluorides of Silver Under Large Compression**
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 Ag2+cations (Ag3F4and Ag2F3) are thermodynamically stable at ambient and low pressure. Both are computed to be magnetic semiconductors under ambient pressure conditions. For Ag2F5, containing both Ag2+and Ag3+, 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 AgF4as 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.

 
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Award ID(s):
1827815
NSF-PAR ID:
10220730
Author(s) / Creator(s):
 ;  ;  ;  
Publisher / Repository:
Wiley Blackwell (John Wiley & Sons)
Date Published:
Journal Name:
Chemistry – A European Journal
Volume:
27
Issue:
17
ISSN:
0947-6539
Page Range / eLocation ID:
p. 5536-5545
Format(s):
Medium: X
Sponsoring Org:
National Science Foundation
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