Band structure of gold from many-body perturbation theory
Band structure of gold from many-body perturbation theory
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DOI：
10.1103/physrevb.86.125125
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发表时间：
2012-09-17
影响因子：
3.7
通讯作者：
Olevano, V.
中科院分区：
文献类型：
--
作者：
Rangel, T.;Kecik, D.;Olevano, V.
用从头算多体微扰理论计算了金的能带结构。考虑了GW方法中的不同近似。标准单炮G(0)W(0)修正修正了类sp带，同时保持了5d占据带不变。在G(0)W(0)以外，波函数上的准粒子自洽降低了5d能带。在全球范围内，多体效应实现了5d-6sp带隙从0.4 eV到0.8 eV的开放，减小了与实验的偏差。最后，将得到的准粒子能带结构与广泛使用的HSE(Heyd，Scus eria，Ernzerhof)混合泛函得到的能带结构进行了比较。
The band structure of gold is calculated using ab initio many-body perturbation theory. Different approximations within the GW approach are considered. Standard single-shot G(0)W(0) corrections modify the sp-like bands while leaving unchanged the 5d occupied bands. Beyond G(0)W(0), quasiparticle self-consistency on the wave functions lowers the 5d bands. Globally, many-body effects achieve an opening of the 5d-6sp interband gap of similar to 0.4 to similar to 0.8 eV, reducing the discrepancy with the experiment. Finally, the quasiparticle band structure is compared to the one obtained by the widely used HSE (Heyd, Scuseria, and Ernzerhof) hybrid functional.