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Alpha-CrCl2 under pressure: prediction of a metallic phase transition
Andreas Hermann1, Peter Schwerdtfeger
1Centre for Theoretical Chemistry and Physics, New Zealand Institute for Advanced Study, Massey University Albany, Private Bag 102904, North Shore MSC, Auckland, New Zealand. a.h.hermann@massey.ac.nz
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.
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