Pressure-induced transformations of AgIIF2—towards an 'infinite layer' d9 material

The enthalpy of seven polymorphs of AgF2 has been scrutinized up to 50 GPa using density functional theory (DFT) calculations. We show that alpha-AgIIF2 (Pbca, with its puckered-sheet structure and an elongated octahedral 4+2 coordination of Ag) transforms above 15 GPa into a layered polymorph delta...

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Published inJournal of physics. Condensed matter Vol. 19; no. 11; pp. 116206 - 116206 (13)
Main Authors Romiszewski, Jerzy, Grochala, Wojciech, Stolarczyk, Leszek Z
Format Journal Article
LanguageEnglish
Published Bristol IOP Publishing 21.03.2007
Institute of Physics
Subjects
Condensed matter: electronic structure, electrical, magnetic, and optical properties
Condensed matter: structure, mechanical and thermal properties
Crystalline state (including molecular motions in solids)
Crystallographic aspects of phase transformations; pressure effects
Electron density of states and band structure of crystalline solids
Electron states
Exact sciences and technology
Occurrence, potential candidates
Other inorganic compounds
Physics
Structure of solids and liquids; crystallography
Superconductivity
Cubic lattices
Metallic conduction
Coordination number
Pressure effects
Metastable phases
Enthalpy
Superconductivity
Jahn-Teller effect
Silver fluorides
Electronic structure
Charge density waves
Density functional method
Polymorphism
Crystal structure
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Summary:The enthalpy of seven polymorphs of AgF2 has been scrutinized up to 50 GPa using density functional theory (DFT) calculations. We show that alpha-AgIIF2 (Pbca, with its puckered-sheet structure and an elongated octahedral 4+2 coordination of Ag) transforms above 15 GPa into a layered polymorph delta (Abma). The Jahn-Teller effect persists and the coordination of Ag(II) is of the 4+4 type; the Ag-F-Ag bridges are bent. Cubic gamma structure of the CaF2 type , and its Pa3 variant (eta), rutile (zeta), and tetragonal 'infinite chain' P4mm structure related to AgFBF4 (epsilon) are not preferred in the entire pressure window that was investigated. Electronic structure of high-pressure delta-AgIIF2 form shows features that are characteristic for two-dimensional (2D) materials, a prerequisite for high-TC superconductivity.
Bibliography:ObjectType-Article-2
SourceType-Scholarly Journals-1
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ISSN:0953-8984
1361-648X
DOI:10.1088/0953-8984/19/11/116206