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Inclusion of infrared dielectric screening in the GW method from polaron energies to charge mobilities
npj Computational Materials ( IF 9.4 ) Pub Date : 2022-07-01 , DOI: 10.1038/s41524-022-00812-9
Paolo Umari

We introduce in the many-body GW scheme the modulation of the screened Coulomb interaction W arising from the macroscopic dielectric response in the infrared. We derive expressions for the polaron binding energies, the renormalization of the effective masses and for the electron and hole relaxation times. Electron and hole mobilities are then obtained from the incorporation of appropriate scattering rules. Zinc-blende GaN and orthorhombic MAPbI3 are used as test beds finding fair agreement with results from rigorous electron-phonon coupling approaches. Although limited to polar phonons, our method has a negligible computational cost.



中文翻译:

从极化子能量到电荷迁移率的 GW 方法中包括红外电介质筛选

我们在多体 GW 方案中引入了由红外中的宏观介电响应引起的屏蔽库仑相互作用W的调制。我们推导出极化子结合能、有效质量的重整化以及电子和空穴弛豫时间的表达式。然后通过结合适当的散射规则获得电子和空穴迁移率。闪锌矿 GaN 和正交晶系 MAPbI 3被用作测试台,发现与严格的电子-声子耦合方法的结果完全一致。尽管仅限于极性声子,但我们的方法的计算成本可以忽略不计。

更新日期:2022-07-03
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