60 citations · 324 across the 35 of their papers we have counts for
8 papers · 1 filter
Fate of doped carriers in silver fluoride cuprate analogues
Subrahmanyam Bandaru, Mariana Derzsi, Adam Grzelak +2
AgF is a correlated charge-transfer insulator with properties remarkably similar to insulating cuprates which have raised hope that it may lead to a new family of unconventiona…
Fluorides of silver under large compression
Dominik Kurzydłowski, Mariana Derzsi, Eva Zurek +1
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…
Lattice dynamics of KAgF3 perovskite, unique 1D antiferromagnet
Kacper Koteras, Jakub Gawraczynski, Mariana Derzsi +2
Theoretical DFT calculations using GGA+U and HSE06 frameworks enabled vibrational mode assignment and partial (atomic) phonon DOS determination in KAgF3 perovskite, a low-dimension…
Theoretical study of ternary silver fluorides AgMF4 (M = Co, Ni, Cu) formation at pressures up to 20 GPa
Mateusz A. Domański, Mariana Derzsi, Wojciech Grochala
Only several compounds bearing Ag(II) cation and other transition metal cation have been known. Herein, we predict stability and crystal structures of hypothetical ternary silver(I…
Defect trapping and phase separation in chemically doped bulk AgF2
Adam Grzelak, Mariana Derzsi, Wojciech Grochala
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 o…
Computational study of antiferromagnetic and mixed-valent diamagnetic phase of AgF2: crystal, electronic and phonon structure and p-T phase diagram
Kamil Tokar, Mariana Derzsi, Wojciech Grochala
Crystal and electronic structure, lattice dynamics and thermodynamic stability of little known mixed valent diamagnetic AgIAgIIIF4 beta form of AgF2 is thoroughly examined for the…