Pressure-induced phase transition in ErH3

The pressure-induced structural phase transition in ErH3 is investigated using ab initio calculations. The electronic structure is calculated using the projected augmented wave (PAW) method and the transition pressure is obtained by fitting the energy-volume set to the Murnaghan equation of states. A structural phase transformation has been found accompanied by an insulator-metal transition at 17.0 GPa in good agreement with experimental findings. A similar phase transition is also predicted for GdH3. (C) 2004 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.