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|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.
|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.|
INCOMMENSURATE CRYSTAL STRUCTURE
AB INITIO CALCULATION
|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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|10.1073-pnas.1802836115.pdf||1,12 MB||Adobe PDF||View/Open|
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