2015/04/23 by Weiwei Gao, Gao, Weiwei, Tesfaye A. Abtew +10 · 1 citation
Materials Science · Physics and Astronomy · #Advanced Chemical Physics Studies #FOS: Physical sciences #Machine Learning in Materials Science #Materials Science (cond-mat.mtrl-sci) #Surface and Thin Film Phenomena #cond-mat.mtrl-sci
paper · pdf · doi:10.48550/arxiv.1504.06259
arxiv created 2015/04/23 · openalex publication_date 2015/04/23 · arxiv updated 2015/04/24 · openalex created_date 2016/06/24 · openalex updated_date 2026/07/28
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.