Abstract
The volume-pressure behavior for the alpha-CrCl(2) 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.
Original language | English |
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Pages (from-to) | 12022-12027 |
Journal | The Journal of Physical Chemistry A |
Volume | 113 |
Issue number | 43 |
DOIs | |
Publication status | Published - 1 Oct 2009 |