0000000001010797
AUTHOR
A. Otero-de-la-roza
showing 2 related works from this author
Interplay between local structure and electronic properties on CuO under pressure
2020
The electronic and local structural properties of CuO under pressure have been investigated by means of X-ray absorption spectroscopy (XAS) at Cu K edge and ab-initio calculations, up to 17 GPa. The crystal structure of CuO consists of Cu motifs within CuO$_4$ square planar units and two elongated apical Cu-O bonds. The CuO$_4$ square planar units are stable in the studied pressure range, with Cu-O distances that are approximately constant up to 5 GPa, and then decrease slightly up to 17 GPa. In contrast, the elongated Cu-O apical distances decrease continuously with pressure in the studied range. An anomalous increase of the mean square relative displacement (EXAFS Debye Waller, \sigma$^2$…
Gold(i) sulfide: unusual bonding and an unexpected computational challenge in a simple solid† †Electronic supplementary information (ESI) available: …
2019
Cubic cuprite-type gold(i) sulfide presents unique chemical bonding, which makes it unmodelable using current DFT methods, and a computational challenge.