The geometrical structure and electronic properties of trivalent Ho doped YO crystals: a first-principles study.

Trivalent rare-earth holmium ion (Ho) doped yttrium oxide (YO) has attracted great research interest owing to its unique optoelectronic properties and excellent performances in many new-type laser devices. But the crystal structures of the Ho-doped YO system (YO : Ho) are still unclear. Here, we have carried out a first-principle study on the structural evolution of the trivalent Ho doped YO by using the CALYPSO structure search method.