National High Magnetic Field Laboratory, Florida State University, Tallahassee, Florida 32310, USA.
Phys Rev Lett. 2010 Aug 27;105(9):096401. doi: 10.1103/PhysRevLett.105.096401. Epub 2010 Aug 23.
We study the correlation effects on the electronic structure, orbital and spin density wave (SDW) order in Fe pnictides. Using the multiorbital Hubbard model and Gutzwiller projection, we show that correlation effects are essential to stabilize the metallic SDW phase for the intermediate correlation strengths appropriate for pnictides. We find that the ordered moments depend sensitively on Hund's rule coupling J but weakly on the intraorbital Coulomb repulsion U, varying from 0.3μB to 1.5μB in the range J=0.3-0.8 eV for U=3-4 eV. We study the phase diagram, the evolution of the Fermi surface with the ordered moment, the effects of electron doping, and compare to recent experiments.
我们研究了关联效应对 Fe 磷化物的电子结构、轨道和自旋密度波(SDW)有序的影响。利用多轨道 Hubbard 模型和 Gutzwiller 投影,我们表明关联效应对适用于磷化物的中间关联强度下稳定金属 SDW 相是必不可少的。我们发现,有序矩对 Hund 规则耦合 J 敏感,但对轨道内库仑排斥 U 较弱,在 U=3-4 eV 范围内,J=0.3-0.8 eV 时,有序矩从 0.3μB 变化到 1.5μB。我们研究了相图、费米面随有序矩的演化、电子掺杂的影响,并与最近的实验进行了比较。