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Quasiparticle self-consistent GW calculations of the electronic band structure of bulk and monolayer V_2O_5

机译：体和单层V_2O_5的电子能带结构的准粒子自洽GW计算

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Quasiparticle self-consistent (QS) GW calculations are performed for bulk and monolayer V_2O_5. The orbital character of the bands and the bulk monolayer difference at the LDA level are discussed first. We find that the QSGW self-energy overestimates the gap by an unusually large amount. The main reason for this is identified to be the lattice polarization effect: The large LO-TO splittings in this polar material enhance the screening and reduce the screened Coulomb interaction affecting the gap. The effect is estimated to reduce the screened Coulomb interaction and hence the self-energy by a factor 0.38 (for bulk) and brings the calculated optical response functions in fairly good agreement with experiment. For monolayer V_2O_5 we find that the QSGW gap varies as 1/L with L the size of the spacing between the monolayers in a supercell. This results from the long-range nature of the self-energy Σ = iGW and the similar 1/L behavior of the dielectric screening.
机译：对块状和单层V_2O_5执行准粒子自洽（QS）GW计算。首先讨论了波段的轨道特性和LDA级别的整体单层差异。我们发现，QSGW的自能量高估了这一差距。主要原因是晶格极化效应：这种极性材料中的大LO-TO裂隙增强了屏蔽作用，并减少了影响间隙的屏蔽库仑相互作用。估计该效应将筛选出的库仑相互作用减少，从而使自能降低0.38（对于体积），并使计算的光学响应函数与实验相当吻合。对于单层V_2O_5，我们发现QSGW间隙变化为1 / L，其中L等于超级单元中单层之间的间距。这是由于自能量Σ= iGW的远距离特性以及介电屏蔽的类似1 / L行为。

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