Please use this identifier to cite or link to this item: http://hdl.handle.net/10995/75668
Title: Old puzzle of incommensurate crystal structure of calaverite AuTe2 and predicted stability of novel AuTe compound
Authors: Streltsov, S. V.
Roizen, V. V.
Ushakov, A. V.
Oganov, A. R.
Khomskii, D. I.
Issue Date: 2018
Publisher: National Academy of Sciences
Citation: Old puzzle of incommensurate crystal structure of calaverite AuTe2 and predicted stability of novel AuTe compound / S. V. Streltsov, V. V. Roizen, A. V. Ushakov et al. // Proceedings of the National Academy of Sciences of the United States of America. — 2018. — Vol. 115. — Iss. 40. — P. 9945-9950.
Abstract: Gold is a very inert element, which forms relatively few compounds. Among them is a unique material-mineral calaverite, AuTe2. Besides being the only compound in nature from which one can extract gold on an industrial scale, it is a rare example of a natural mineral with incommensurate crystal structure. Moreover, it is one of few systems based on Au, which become superconducting (at elevated pressure or doped by Pd and Pt). Using ab initio calculations we theoretically explain these unusual phenomena in the picture of negative charge-transfer energy and self-doping, with holes being largely in the Te 5p bands. This scenario naturally explains incommensurate crystal structure of AuTe2, and it also suggests a possible mechanism of superconductivity. An ab initio evolutionary search for stable compounds in the Au-Te system confirms stability of AuTe2 and AuTe3 and leads to a prediction of an as yet unknown stable compound AuTe, which until now has not been synthesized. © 2018 National Academy of Sciences. All rights reserved.
Keywords: CALAVERITE
INCOMMENSURATE CRYSTAL STRUCTURE
SUPERCONDUCTIVITY
GOLD DERIVATIVE
NICKEL
PALLADIUM
PLATINUM DERIVATIVE
AB INITIO CALCULATION
ARTICLE
CHEMICAL ANALYSIS
CHEMICAL REACTION
CRYSTAL STRUCTURE
ENERGY TRANSFER
HYBRIDIZATION
PHASE TRANSITION
PREDICTION
PRESSURE
PRIORITY JOURNAL
SUPERCONDUCTIVITY
URI: http://hdl.handle.net/10995/75668
Access: info:eu-repo/semantics/openAccess
RSCI ID: 38612935
SCOPUS ID: 85054352515
WOS ID: 000446078700053
PURE ID: 8176163
ISSN: 0027-8424
DOI: 10.1073/pnas.1802836115
metadata.dc.description.sponsorship: ACKNOWLEDGMENTS. We are grateful to G. Sawatzky, S.-W. Cheong, P. Becker, and L. Bohaty for discussions. This work was supported by the UralBranch of Russian Academy of Sciences (18-10-2-37), by the Russian
Foundation of Basic Research (16-32-60070), by the Federal Agency of Scientific Organizations (“spin” AAAA-A18-118020290104-2), by the Russian Ministry of Science and High Education (02.A03.21.0006), by Russian President Council on Science (MD-916.2017.2), by the DFG (SFB 1238), and by the German Excellence Initiative. A.R.O. thanks the Russian Science Foundation (16-13-10459). V.V.R. was supported by Project 5-100 of Moscow Institute of Physics and Technology, and computations were performed on the Rurik supercomputer.
RSCF project card: 16-13-10459
Appears in Collections:Научные публикации, проиндексированные в SCOPUS и WoS CC

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