화학공학소재연구정보센터
Journal of Physical Chemistry A, Vol.113, No.43, 12022-12027, 2009
alpha-CrCl2 under Pressure: Prediction of a Metallic Phase Transition
The volume-pressure behavior for the alpha-CrCl2 phase is studied at the density functional level of theory. The calculations predict a metallic phase transition at 15 GPa from a generalized gradient approximation. The addition of an on-site Hubbard repulsion term shifts this transition to 35 GPa. Higher pressure leads to significant changes in the octahedral ligand environment around the Cr atoms, changing from a prolate to oblate environment toward the metallic phase, and the local magnetic moments collapse close to the metallic phase transition.