60 citations · 176 across the 13 of their papers we have counts for
13 papers
Strength of Correlations in a Silver Based Cuprate Analogue
Riccardo Piombo, Daniel Jezierski, Henrique Perin Martins +10
AgF2 has been proposed as a cuprate analogue which requires strong correlation and marked covalence. On the other hand, fluorides are usually quite ionic and 4d transition metals t…
Observation of a new polyhalide phase in Ag-Cl system at high pressure
Adam Grzelak, Jakub Gawraczynnski, Mariana Derzsi +3
In this short contribution, we examine Raman spectroscopic data from high-pressure and high-temperature experiments with Ag-Cl system, and find that they are in good agreement…
Charge ordering mechanism in silver fluoride AgF
Mariana Derzsi, Kamil Tokár, Przemysław Piekarz +1
Using Density Functional Theory, competition between Mott-Hubbard and intervalence charge transfer mechanism of electron localization is revealed in AgF, an important silver an…
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…
The ground state and polymorphism of LiSc(BH4)4 finally understood by Density Functional Theory modelling
Agnieszka Starobrat, Mariana Derzsi, Tomasz Jaroń +2
We report a new metastable gamma polymorph of mixed metal borohydride LiSc(BH4)4. Using Density Functional Theory calculations with dispersion corrections, we prove importance of v…
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…
Gigantic work function in layered AgF2
Wojciech Wegner, Kamil Tokár, Jose Lorenzana +2
AgF2 is a layered material and a correlated charge transfer insulator with an electronic structure very similar to the parent compounds of cuprate high-Tc superconductors. It is al…
Dramatic enhancement of spin-spin coupling and quenching of magnetic dimensionality in compressed silver difluoride
Dominik Kurzydłowski, Mariana Derzsi, Paolo Barone +4
Meta-GGA calculations of the ambient and high-pressure polymorphs of silver difluoride indicate that the compression-induced structural changes lead to a 3.5-fold increase in the s…
The silver route to cuprate analogs
Jakub Gawraczyński, Dominik Kurzydłowski, Wojciech Gadomski +13
The parent compound of high-Tc superconducting cuprates is a unique Mott state consisting of layers of spin-1/2 ions arranged on a square lattice and with a record high antiferroma…