Structural transition in AuAgTe4 under pressure

Journal of Physics. Condensed Matter : an Institute of Physics Journal
Alexey V UshakovDaniel I Khomskii

Abstract

Gold is inert and forms very few compounds. One of the most interesting of those is calaverite AuTe2, which has incommensurate structure and which becomes superconducting when doped or under pressure. There exist a 'sibling' of AuTe2, the mineral sylvanite AuAgTe4, which properties are almost unknown. In sylvanite Au and Ag ions are ordered in stripes, and Te6 octahedra around metals are distorted in such a way that Ag becomes linearly coordinated, what is typical for Ag1+ , whereas Au is square coordinated-it is typical for d 8 configurations, i.e. one can assign to Au the valence 3+. Our theoretical study shows that at pressure [Formula: see text] GPa there should occur in it a structural transition such that above this critical pressure Te6 octahedra around Au and Ag become regular and practically identical. Simultaneously Te-Te dimers, existing at P  =  0 GPa, disappear, and material from a bad metal becomes a usual metal with predominantly Te 5p  states at the Fermi energy. We expect that, similar to AuTe2, AuAgTe4 should become superconducting above [Formula: see text].

References

Jan 1, 1993·Physical Review. B, Condensed Matter·G Kresse, J Hafner
Jul 22, 1985·Physical Review Letters·J ZaanenJ W Allen
Oct 28, 1996·Physical Review Letters·J P PerdewM Ernzerhof
Oct 19, 2011·Journal of Physics. Condensed Matter : an Institute of Physics Journal·A V UshakovD I Khomskii
Sep 21, 2018·Proceedings of the National Academy of Sciences of the United States of America·Sergey V StreltsovDaniel I Khomskii

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Citations

Feb 23, 2020·The Journal of Physical Chemistry Letters·Gabriele Saleh, Sergey Artyukhin

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