Abstract
Ab initio analyses of () are presented. Effective Hubbard-type models for Ir manifolds downfolded from the global band structure are solved based on the dynamical mean-field theory. The results for and Ba correctly reproduce paramagnetic metals undergoing continuous transitions to insulators below the Néel temperature . These compounds are classified not into Mott insulators but into Slater insulators. However, the insulating gap opens by a synergy of the Néel order and significant band renormalization, which is also manifested by a 2D bad metallic behavior in the paramagnetic phase near the quantum criticality.
- Received 4 July 2011
DOI:https://doi.org/10.1103/PhysRevLett.108.086403
© 2012 American Physical Society