金属α-铀的多体电子结构
Many-body Electronic Structure of Metallic alpha-Uranium
摘要：
我们目前的电子结构的α铀使用最近开发的准粒子自洽GW方法（QSGW）。这是第一次在广义梯度近似（GGA）到局域密度近似（LDA）的基础上，用第一性原理方法研究锕系元素中f轨道电子-电子相互作用.我们表明，QSGW近似预测的f-能级向上移动约0.5 eV的相对于其他金属的s-d状态，并有一个显着的f-带变窄时相比，LDA带结构的结果。尽管如此，由于铀中f电子占据数总体较低，因此基态性质和费米能周围的占据能带结构不会受到显著影响。关联在f态的未占据部分占主导地位。这为LDA和GGA计算成功描述这种材料的基态性质提供了第一个正式的理由。
英文摘要：
We present results for the electronic structure of alpha uranium using a recently developed quasiparticle self-consistent GW method (QSGW). This is the first time that the f-orbital electron-electron interactions in an actinide has been treated by a first-principles method beyond the level of the generalized gradient approximation (GGA) to the local density approximation (LDA). We show that the QSGW approximation predicts an f-level shift upwards of about 0.5 eV with respect to the other metallic s-d states and that there is a significant f-band narrowing when compared to LDA band-structure results. Nonetheless, because of the overall low f-electron occupation number in uranium, ground-state properties and the occupied band structure around the Fermi energy is not significantly affected. The correlations predominate in the unoccupied part of the f states. This provides the first formal justification for the success of LDA and GGA calculations in describing the ground-state properties of this material.
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