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arXiv 0904.4889cond-mat.str-el
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GW关联效应对钚准粒子能量的影响:晶场分裂的变化

GW correlation effects on plutonium quasiparticle energies: changes in crystal-field splitting

A. N. Chantis, R. C. Albers, A. Svane, N. E. Christensen

摘要:

本文利用最近发展起来的准粒子自洽$GW$方法(\qsgw)计算了钚的电子结构。我们考虑面心立方(fcc)单胞的无自旋轨道相互作用的顺磁溶液作为体积的函数。我们的晶胞体积范围从大于Pu的$δ$相的平衡体积的10%到Pu的$α$相的等效体积的90%。自洽的$GW$准粒子的能量进行了比较内的局部密度近似(LDA)。计算的目标是了解系统的趋势,在准粒子能带的钚作为本地化的$f$轨道的功能的电子相关性的影响。我们发现,相关性效应以两种显著不同的方式缩小了$f$谱带。除了预期的个别$f$频带变窄(更平坦的色散),我们发现,一个更显着的影响$f$频带是减少不同频带的晶场分裂。

英文摘要:

We present results for the electronic structure of plutonium by using a recently developed quasiparticle self-consistent $GW$ method (\qsgw). We consider a paramagnetic solution without spin-orbit interaction as a function of volume for the face-centered cubic (fcc) unit cell. We span unit-cell volumes ranging from 10% greater than the equilibrium volume of the $δ$ phase to 90 % of the equivalent for the $α$ phase of Pu. The self-consistent $GW$ quasiparticle energies are compared to those obtained within the Local Density Approximation (LDA). The goal of the calculations is to understand systematic trends in the effects of electronic correlations on the quasiparticle energy bands of Pu as a function of the localization of the $f$ orbitals. We show that correlation effects narrow the $f$ bands in two significantly different ways. Besides the expected narrowing of individual $f$ bands (flatter dispersion), we find that an even more significant effect on the $f$ bands is a decrease in the crystal-field splitting of the different bands.

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。

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