On the applicability of hybrid functionals for predicting fundamental properties of metals

The repercussions of an inaccurate account of electronic states near the Fermi level by hybrid functionals in predicting several important metallic properties are investigated. The difficulties include a vanishing or severely suppressed density of states (DOS) at E-F, significantly widened valence bandwidth, greatly enhanced electronphonon (elph) deformation potentials, and an overestimate of magnetic moment in transition metals. The erroneously enhanced elph coupling calculated by hybrid functionals may lead to a false prediction of lattice instability. The main culprit of the problem comes from the simplistic treatment of the exchange functional rooted in the original Fock exchange energy. The use of a short-ranged Coulomb interaction alleviates some of the drawbacks but the fundamental issues remain unchanged. (C) 2016 Elsevier Ltd. All rights reserved.