Old puzzle of incommensurate crystal structure of calaverite AuTe₂ and predicted stability of novel AuTe compound.

ABSTRACT: Gold is a very inert element, which forms relatively few compounds. Among them is a unique material-mineral calaverite, [Formula: see text] 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 [Formula: see text] bands. This scenario naturally explains incommensurate crystal structure of [Formula: see text], and it also suggests a possible mechanism of superconductivit

SUBMITTER: Streltsov SV 

PROVIDER: S-EPMC6176646 | biostudies-literature | 2018 Oct

REPOSITORIES: biostudies-literature