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$^2$…