Strength of correlations in a silver-based cuprate analog

Piombo, Riccardo; Jezierski, Daniel; Martins, Henrique Perin; Jaroń, Tomasz; Gastiasoro, Maria N.; Barone, Paolo; Tokár, Kamil; Piekarz, Przemysław; Derzsi, Mariana; Mazej, Zoran; Abbate, M.; Grochala, Wojciech; Lorenzana, J.

doi:10.1103/physrevb.106.035142

Cited by 6 publications

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“…The on‐site Coulombic interactions of d electrons were realized by introducing Hubbard (U d ) and Hund (J H ) parameters (DFT+U formalism), as proposed by Liechtenstein [52] . J H was set to 1 eV, [53] while the U d value was set to 8 and 10 eV, respectively for Ag and Cu [54,55] . Plane‐wave cutoff energy of 520 eV was used in all systems.…”

Section: Methodsmentioning

confidence: 99%

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Unexpected Coexisting Solid Solutions in the Quasi‐Binary Ag^(II)F₂/Cu^(II)F₂ Phase Diagram**

Jezierski

Koteras

Mazej

et al. 2023

Chemistry A European J

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High‐temperature solid‐state reaction between orthorhombic AgF2 and monoclinic CuF2 (y=0.15, 0.3, 0.4, 0.5) in a fluorine atmosphere resulted in coexisting solid solutions of Cu‐poor orthorhombic and Cu‐rich monoclinic phases with stoichiometry Ag1−xCuxF2. Based on X‐ray powder diffraction analyses, the mutual solubility in the orthorhombic phase (AgF2 : Cu) appears to be at an upper limit of Cu concentration of 30 mol % (Ag0.7Cu0.3F2), while the monoclinic phase (CuF2 : Ag) can form a nearly stoichiometric Cu : Ag=1 : 1 solid solution (Cu0.56Ag0.44F2), preserving the CuF2 crystal structure. Experimental data and DFT calculations showed that AgF2 : Cu and CuF2 : Ag solid solutions deviate from the classical Vegard's law. Magnetic measurements of Ag1−xCuxF2 showed that the Néel temperature (TN) decreases with increasing Cu content in both phases. Likewise, theoretical DFT+U calculations for Ag1−xCuxF2 showed that the progressive substitution of Ag by Cu decreases the magnetic interaction strength |J2D| in both structures. Electrical conductivity measurements of Ag0.85Cu0.15F2 showed a modest increase in specific ionic conductivity (3.71 ⋅ 10−13±2.6 ⋅ 10−15 S/cm) as compared to pure AgF2 (1.85 ⋅ 10−13±1.2 ⋅ 10−15 S/cm), indicating the formation of a vacancy‐ or F adatom‐free metal difluoride sample.

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Section: Methodsmentioning

confidence: 99%

“…[52] J H was set to 1 eV, [53] while the U d value was set to 8 and 10 eV, respectively for Ag and Cu. [54,55] Plane-wave cutoff energy of 520 eV was used in all systems. The k-spacing was set to 0.2 Å À 1 for geometry optimization and 0.14 Å À 1 for self-consistent-field convergence.…”

Section: Methodology Computational Detailsmentioning

confidence: 99%

Unexpected Coexisting Solid Solutions in the Quasi‐Binary Ag^(II)F₂/Cu^(II)F₂ Phase Diagram**

Jezierski

Koteras

Mazej

et al. 2023

Chemistry A European J

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Controlling orbital ordering of intergrowth structures with flat [Ag^(II)F₂] layers to mimic oxocuprates(ii)

Jezierski,

Lorenzana,

Grochala

2025

Phys. Chem. Chem. Phys.

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Novel ternary Ag^IICo^IIIF₅ fluoride: synthesis, structure and magnetic characteristics

Jezierski,

Mazej,

Grochala

2024

Dalton Trans.

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Strength of correlations in a silver-based cuprate analog

Cited by 6 publications

References 60 publications

Unexpected Coexisting Solid Solutions in the Quasi‐Binary Ag^(II)F₂/Cu^(II)F₂ Phase Diagram**

Unexpected Coexisting Solid Solutions in the Quasi‐Binary Ag^(II)F₂/Cu^(II)F₂ Phase Diagram**

Controlling orbital ordering of intergrowth structures with flat [Ag^(II)F₂] layers to mimic oxocuprates(ii)

Novel ternary Ag^IICo^IIIF₅ fluoride: synthesis, structure and magnetic characteristics

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Strength of correlations in a silver-based cuprate analog

Cited by 6 publications

References 60 publications

Unexpected Coexisting Solid Solutions in the Quasi‐Binary Ag(II)F2/Cu(II)F2 Phase Diagram**

Unexpected Coexisting Solid Solutions in the Quasi‐Binary Ag(II)F2/Cu(II)F2 Phase Diagram**

Controlling orbital ordering of intergrowth structures with flat [Ag(II)F2] layers to mimic oxocuprates(ii)

Novel ternary AgIICoIIIF5 fluoride: synthesis, structure and magnetic characteristics

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Unexpected Coexisting Solid Solutions in the Quasi‐Binary Ag^(II)F₂/Cu^(II)F₂ Phase Diagram**

Unexpected Coexisting Solid Solutions in the Quasi‐Binary Ag^(II)F₂/Cu^(II)F₂ Phase Diagram**

Controlling orbital ordering of intergrowth structures with flat [Ag^(II)F₂] layers to mimic oxocuprates(ii)

Novel ternary Ag^IICo^IIIF₅ fluoride: synthesis, structure and magnetic characteristics