arXivDaily arXiv每日学术速递 周一至周五更新
今晚才能更新了~~大家休息下再来吧
arXiv 0810.2629cond-mat.str-elcond-mat.supr-con
收藏

Coulomb repulsion and correlation strength in LaFeAsO from Density Functional and Dynamical Mean-Field Theories

V. I. Anisimov, Dm. M. Korotin, M. A. Korotin, A. V. Kozhevnikov, J. Kuneš, A. O. Shorikov, S. L. Skornyakov, S. V. Streltsov

英文摘要:

LDA+DMFT (Local Density Approximation combined with Dynamical Mean-Field Theory) computation scheme has been used to calculate spectral properties of LaFeAsO -- the parent compound for new high-T$_c$ iron oxypnictides. Coulomb repulsion $U$ and Hund's exchange $J$ parameters for iron 3d electrons were calculated using \textit {first principles} constrained density functional theory scheme in Wannier functions formalism. Resulting values strongly depend on the number of states taken into account in calculations: when full set of O-$2p$, As-$4p$, and Fe-3d orbitals with corresponding bands are included, computation results in $U=3÷$4 eV and J=0.8 eV. In contrast to that when the basis set is restricted to Fe-3d orbitals and bands only, computation gives much smaller parameter values $F^0$=0.8 eV, $J$=0.5 eV. However, DMFT calculations with both parameter sets and corresponding to them choice of basis functions result in weakly correlated electronic structure that is in agreement with experimental X-ray and photoemission spectra.

机构、总结、中文摘要均由AI分析而来,可能存在错误,请以论文正文为准。

↑