Infrared spectroscopic study of the band-gap closure in YH3 at high pressure

Infrared vibrational absorption spectra are measured for yttrium trihydride at room temperature and pressures up to 30 GPa. The spectral change that begins near 12 GPa is interpreted in terms of a hcp-fcc structural transition, which agrees with previous x-ray diffraction measurements. For the hydrogen vibrations in the low-pressure hcp phase, the mode Gruneisen parameters are derived from the observed peak frequency shifts with pressure and the reported bulk modulus. The value of 1.91 for the octahedral-site vibration is three times larger than those for the tetrahedral-site vibrations, suggesting hybridization between the hydrogen 1s and yttrium 4d orbitals at the octahedral site. The infrared transmission spectra collapse when the high-pressure fcc phase is compressed beyond 23 GPa. The band gap abruptly closes without a structural change in the fcc metal lattice. The experimental results are in contrast to the previous theoretical calculations predicting the electronic transition either with hcp-fcc structural change or in the hcp low-pressure phase without structural change. The transition mechanism is still inconclusive.