Universität zu Köln

Ushakov, A., V, Streltsov, S., V and Khomskii, D., I (2019). Structural transition in AuAgTe4 under pressure. J. Phys.-Condes. Matter, 31 (23). BRISTOL: IOP PUBLISHING LTD. ISSN 1361-648X

Full text not available from this repository.

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 Te-6 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 P-C similar to 5 GPa there should occur in it a structural transition such that above this critical pressure Te-6 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 P-C.

Item Type:	Journal Article
Creators:	Creators Email ORCID ORCID Put Code Ushakov, A., V UNSPECIFIED UNSPECIFIED UNSPECIFIED Streltsov, S., V UNSPECIFIED UNSPECIFIED UNSPECIFIED Khomskii, D., I UNSPECIFIED UNSPECIFIED UNSPECIFIED
URN:	urn:nbn:de:hbz:38-137876
DOI:	10.1088/1361-648X/ab0b8a
Journal or Publication Title:	J. Phys.-Condes. Matter
Volume:	31
Number:	23
Date:	2019
Publisher:	IOP PUBLISHING LTD
Place of Publication:	BRISTOL
ISSN:	1361-648X
Language:	English
Faculty:	Unspecified
Divisions:	Unspecified
Subjects:	no entry
Uncontrolled Keywords:	Keywords Language ELECTRONIC-STRUCTURE; MUTHMANNITE; CRYSTAL; AU Multiple languages Physics, Condensed Matter Multiple languages
Refereed:	Yes
URI:	http://kups.ub.uni-koeln.de/id/eprint/13787