Silver route to cuprate analogs

Gawraczyński, Jakub; Kurzydłowski, Dominik; Ewings, Russell A.; Bandaru, Subrahmanyam; Gadomski, W.; Mazej, Zoran; Ruani, G.; Bergenti, I.; Jaroń, Tomasz; Ozarowski, Andrew; Hill, Stephen; Leszczyński, Piotr J.; Tokár, Kamil; Derzsi, Mariana; Barone, Paolo; Wohlfeld, Krzysztof; Lorenzana, J.; Grochala, Wojciech

doi:10.1073/pnas.1812857116

Cited by 61 publications

(94 citation statements)

References 66 publications

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“…In the case of CuCl 2 -like ribbon structure, Ag 4d bands lie comparatively lower in energy than Cu 3d bands and are further separated from occupied Cl 2p states, which is in agreement with the stronger oxidizing properties of Ag(II) species as compared to Cu(II). The picture is somewhat similar in the layered structure: again, the Ag 4d states in AgCl 2 lie at higher binding energies and are more separated from Cl 2p states than in AgF 2 , where the admixing between Ag 4d and F 1p states in AgF 2 is already substantial [53]. The same applies to the disproportionated form of AgCl 2 (i.e., an AuCl 2 polytype) as compared to its gold(II) analogue.…”

Section: Electronic Properties Of Selected Polymorphic Forms Of Agclmentioning

confidence: 80%

“…From the energy difference between the AFM and FM solutions we may extract J = −76 meV. For comparison the J found for AgF2 at ambient conditions is -70meV [53]. This implies a somewhat stronger magnetic superexchange for the Ag-Cl-Ag bridges than for the Ag-F-Ag ones, as indeed could be anticipated from the increased covalence of chemical bonding (Ag-Cl > Ag-F).…”

Section: Formmentioning

confidence: 86%

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Quest for Compounds at the Verge of Charge Transfer Instabilities: The Case of Silver(II) Chloride †

et al. 2019

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Electron-transfer processes constitute one important limiting factor governing stability of solids. One classical case is that of CuI2, which has never been prepared at ambient pressure conditions due to feasibility of charge transfer between metal and nonmetal (CuI2 → CuI + ½ I2). Sometimes, redox instabilities involve two metal centers, e.g., AgO is not an oxide of divalent silver but rather silver(I) dioxoargentate(III), Ag(I)[Ag(III)O2]. Here, we look at the particularly interesting case of a hypothetical AgCl2 where both types of redox instabilities operate simultaneously. Since standard redox potential of the Ag(II)/Ag(I) redox pair reaches some 2 V versus Normal Hydrogen Electrode (NHE), it might be expected that Ag(II) would oxidize Cl− anion with great ease (standard redox potential of the ½ Cl2/Cl− pair is + 1.36 V versus Normal Hydrogen Electrode). However, ionic Ag(II)Cl2 benefits from long-distance electrostatic stabilization to a much larger degree than Ag(I)Cl + ½ Cl2, which affects relative stability. Moreover, Ag(II) may disproportionate in its chloride, just like it does in an oxide; this is what AuCl2 does, its formula corresponding in fact to Au(I)[Au(III)Cl4]. Formation of polychloride substructure, as for organic derivatives of Cl3− anion, is yet another possibility. All that creates a very complicated potential energy surface with a few chemically distinct minima i.e., diverse polymorphic forms present. Here, results of our theoretical study for AgCl2 will be presented including outcome of evolutionary algorithm structure prediction method, and the chemical identity of the most stable form will be uncovered together with its presumed magnetic properties. Contrary to previous rough estimates suggesting substantial instability of AgCl2, we find that AgCl2 is only slightly metastable (by 52 meV per formula unit) with respect to the known AgCl and ½ Cl2, stable with respect to elements, and simultaneously dynamically (i.e., phonon) stable. Thus, our results point out to conceivable existence of AgCl2 which should be targeted via non-equilibrium approaches.

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Section: Electronic Properties Of Selected Polymorphic Forms Of Agclmentioning

confidence: 80%

Section: Formmentioning

confidence: 86%

Quest for Compounds at the Verge of Charge Transfer Instabilities: The Case of Silver(II) Chloride †

et al. 2019

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“…On the other hand, compression‐induced phase transitions of silver difluoride, AgF 2 (containing the 4d 9 Ag 2+ cation), [18, 19] are found to lead to both a dramatic increase in the antiferromagnetic (AFM) superexchange interaction between Ag 2+ centres, and a decrease of the magnetic dimensionality from 2D to 0D [20] . The interest in spin‐spin interactions in this system is motivated by recent discoveries of many similarities between AgF 2 and La 2 CuO 4 ‐ a precursor of copper oxide‐based superconductors [21–24] …”

Section: Introductionmentioning

confidence: 99%

Fluorides of Silver Under Large Compression**

Kurzydłowski

Derzsi

Zurek

et al. 2021

Chemistry A European J

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The silver-fluorinep hase diagramh as been scrutinized as af unctiono fe xternal pressure using theoretical methods. Our results indicatet hat two novel stoichiometries containing Ag + and Ag 2 + cations (Ag 3 F 4 and Ag 2 F 3)a re thermodynamically stable at ambient andl ow pressure. Both are computedt ob em agnetic semiconductors under ambient pressure conditions. For Ag 2 F 5 ,c ontaining both Ag 2 + and Ag 3 + ,w efind that strong 1D antiferromagnetic coupling is retained throughout the pressure-induced phase transition sequence up to 65 GPa. Our calculationss howt hat throughout the entire pressure range of their stability the mixed-valence fluorides preserve af inite band gap at the Fermi level. We also confirm the possibility of synthesizingA gF 4 as ap aramagnetic compound ath igh pressure. Our results indicate that this compound is metallic in its thermodynamic stability region. Finally,w ep resentg eneral considerations on the thermodynamic stabilityo fm ixed-valence compounds of silver at high pressure.

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“…Unfortunately, the authors were unable to establish which phase is superconducting. In [28], the similarity of this material with superconducting cuprates was discussed.…”

Section: Discussionmentioning

confidence: 99%

Prediction of critical temperature and new superconducting materials

Matasov

Krasavina²

2020

SN Appl. Sci.

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Models for predicting the critical temperature are constructed on the widest base of superconductors. Based on the selection of features, the most important physical parameters were obtained for determining the critical temperature. Models of the best quality were built on the divided data on the number of chemical elements. The resulting models are used to model new superconducting materials. The resulting materials exceed the known used superconductors at a critical temperature.

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Silver route to cuprate analogs

Cited by 61 publications

References 66 publications

Quest for Compounds at the Verge of Charge Transfer Instabilities: The Case of Silver(II) Chloride †

Quest for Compounds at the Verge of Charge Transfer Instabilities: The Case of Silver(II) Chloride †

Fluorides of Silver Under Large Compression**

Prediction of critical temperature and new superconducting materials

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