论文类型：期刊论文
第一作者：GT Wang
通讯作者：Z Fang
合写作者： Y Qian, G Xu, X Dai
发表刊物：Physical review letters
收录刊物：SCI
学科门类：理学
一级学科：物理学
文献类型：J
卷号：104
期号：4
页面范围：047002
ISSN号：0031-9007
发表时间：2010-01-26
影响因子：7.622
摘要：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.