Self-energy corrections to the ab initio band structure: Chromium.
Self-energy corrections to the ab initio band structure: Chromium.
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DOI：
10.1103/physrevb.36.929
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发表时间：
1987-05
期刊：
影响因子：
--
通讯作者：
Kulikov;Alouani;Khan;Magnitskaya
中科院分区：
文献类型：
--
作者：
Kulikov;Alouani;Khan;Magnitskaya
我们描述了多粒子修正的效果，以提高电子能谱计算的密度泛函（DFF）的框架。我们表明，这是可能的，考虑一个n粒子图一样的电子结构的DFF结果的校正，如果我们考虑电子-电子相互作用与非零的传输动量q或能量\ensuremath{\varepath}。提出了一个计算自能膨胀的主导项的模型，即相互作用的幂级数，二阶项在条件q=0和\ensuremath{\varepath}\ensuremath{\ne}0下。通过计算反铁磁铬的电子能带结构和光学性质来说明该模型。自能修正导致电子性质的理论计算和实验测量之间更好的协议。
We describe the effect of many-particle corrections to improve the electronic energy spectrum calculated in the framework of the density functional formalism (DFF). We show that it is possible to consider an n-particle diagram like a correction to the DFF results for electronic structure, if we take into account the electron-electron interaction with nonzero transmitted momentum q or energy \ensuremath{\varepsilon}. A model is proposed for calculating the leading term of the self-energy expansion as a power series in interactions, i.e., the second-order term under the conditions q=0 and \ensuremath{\varepsilon}\ensuremath{\ne}0. This model is illustrated by calculating the electronic band structure and optical properties of antiferromagnetic chromium. The self-energy correction leads to a better agreement between the theoretical calculations and experimental measurements of electronic properties.