High-pressure structure and electronic properties of YbD to 34 GPa

Klotz, S.*; Casula, M.*; Komatsu, Kazuki*; Machida, Shinichi*; Hattori, Takanori   

Ytterbium dihydride (YbH) shows a well-known transition at 16 GPa from a CaH-type structure to a high-pressure (high-) phase with Yb at hcp sites and unknown H-positions. Here, we report its complete structure determination by neutron diffraction at 34 GPa. Hydrogen(deuterium) is located at 2 and 2 positions of space group , thus forming a high-symmetry "collapsed" close-packed lattice. The transition is sluggish and can be seen as a transfer of 1/2 of the hydrogen atoms from strongly corrugated H-layers to interstitial sites of the Yb-lattice. We demonstrate by first-principles calculations that the transition is related to a change from a completely filled -electron configuration to a fractional -hole (0.25 h) occupation in the high- phase. The charge transfer closes the gap at the transition and leads to a metallic ground state with sizeable electron-phonon interaction involving out-of-plane vibrational modes of interstitial hydrogen.