Paper detail

False Prediction of Fundamental Properties of Metals by Hybrid Functionals

The repercussions of an inaccurate account of electronic states near the Fermi level EF by hybrid functionals in predicting several important metallic properties are investigated. The diffculties in- clude a vanishing or severely suppressed density of states (DOS) at EF, significantly widened valence bandwidth, greatly enhanced electron-phonon (el-ph) deformation potentials, and an overestimate of magnetic moment in transition metals. The erroneously enhanced el-ph 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.