Structural and electronic properties of YH ₃ at high pressure – band calculation by the GW approximation

Abstract

Using the GW calculation for one particle energy of electrons, we studied the pressure dependence of the band gaps in YH ₃ for controversial structures reported in experimental and theoretical studies. For some types of band structures, perturbational treatment taking only diagonal matrix elements of the self-energy into account, which is the most commonly used method in the GW calculation, fails to give band gaps. In those cases, calculations in which the non-diagonal matrix elements of the self-energy are taken into account are needed to get the band gaps. In the fcc-YH ₃, band gap disappears around 5 GPa which is much lower pressure than those reported in experimental studies for the metallization in YH ₃. The band gap by the GW calculation in the C2/m structure, which is theoretically predicted to be most probable up to around 40 GPa, survives to much higher pressures than those predicted by the generalized gradient approximation (GGA), and probably to over 60 GPa. The very recent report of metallization pressure around 70 GPa on the YH ₃ metallization by means of DC conductivity measurements suggests that some structures other than the C 2/m should appear as an intermediate structure before the fcc-YH ₃ will appear by the pressurization.

Keywords:

• band structure
• GW approximation
• metal–insulator transition

Notes

^†This paper was presented at the L^th European High Pressure Research Group (EHPRG 50) Meeeting at Thessaloniki (Greece), 16–21 September 2012.