Indexed by: Journal paper

First Author: GT Wang

Correspondence Author: Z Fang

Co-author: Y Qian, G Xu, X Dai

Journal: Physical review letters

Included Journals: SCI

Discipline: Science

First-Level Discipline: Physics

Document Type: J

Volume: 104

Issue: 4

Page Number: 047002

ISSN No.: 0031-9007

Date of Publication: 2010-01-26

Impact Factor: 7.622

Abstract: The electronic structures of FeAs compounds are sensitive to FeAs bonding, which is described unsuccessfully by the local density approximation (LDA). Treating the multiorbital fluctuations from ab inito LDA+ Gutzwiller method, we can now predict the correct FeAs bond length and bonding strength, which will explain the observed “soft phonon.” The bands are narrowed by a factor of 2 from their LDA widths. The d 3 z 2− r 2 orbital is pushed up to cross the Fermi level, forming a three-dimensional Fermi surface, which reduces the anisotropy. The interorbital Hund's coupling J rather than U plays a crucial role in obtaining these results.