%0 Journal Article
%T False Prediction of Fundamental Properties of Metals by Hybrid Functionals
%A Weiwei Gao
%A Tesfaye A. Abtew
%A Tianyi Cai
%A Y. Y. Sun
%A S. B. Zhang
%A Peihong Zhang
%J Physics
%D 2015
%I arXiv
%X 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.
%U http://arxiv.org/abs/1504.06259v1