Universität zu Köln

Streltsov, Sergey, V, Roizen, Valerii V., Ushakov, Alexey, V, Oganov, Artem R. ORCID: 0000-0001-7082-9728 and Khomskii, Daniel, I (2018). Old puzzle of incommensurate crystal structure of calaverite AuTe2 and predicted stability of novel AuTe compound. Proc. Natl. Acad. Sci. U. S. A., 115 (40). S. 9945 - 9951. WASHINGTON: NATL ACAD SCIENCES. ISSN 0027-8424

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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.

Item Type:	Journal Article
Creators:	Creators Email ORCID ORCID Put Code Streltsov, Sergey, V UNSPECIFIED UNSPECIFIED UNSPECIFIED Roizen, Valerii V. UNSPECIFIED UNSPECIFIED UNSPECIFIED Ushakov, Alexey, V UNSPECIFIED UNSPECIFIED UNSPECIFIED Oganov, Artem R. UNSPECIFIED orcid.org/0000-0001-7082-9728 UNSPECIFIED Khomskii, Daniel, I UNSPECIFIED UNSPECIFIED UNSPECIFIED
URN:	urn:nbn:de:hbz:38-169684
DOI:	10.1073/pnas.1802836115
Journal or Publication Title:	Proc. Natl. Acad. Sci. U. S. A.
Volume:	115
Number:	40
Page Range:	S. 9945 - 9951
Date:	2018
Publisher:	NATL ACAD SCIENCES
Place of Publication:	WASHINGTON
ISSN:	0027-8424
Language:	English
Faculty:	Unspecified
Divisions:	Unspecified
Subjects:	no entry
Uncontrolled Keywords:	Keywords Language ELECTRONIC-STRUCTURE; HIGH-PRESSURE; SUPERCONDUCTIVITY; TRANSITION; VALENCE; INSULATORS; SYSTEMS; SODIUM; ENERGY; MODEL Multiple languages Multidisciplinary Sciences Multiple languages
Refereed:	Yes
URI:	http://kups.ub.uni-koeln.de/id/eprint/16968