Combining electron-phonon and dynamical mean-field theory calculations of correlated materials: Transport in the correlated metal Sr2RuO4
Combining electron-phonon and dynamical mean-field theory calculations of correlated materials: Transport in the correlated metal
Sr2RuO4
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结合相关材料的电子声子和动态平均场理论计算：相关金属 Sr2RuO4 中的输运
DOI：
10.1103/physrevmaterials.7.093801
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发表时间：
2023
影响因子：
3.4
通讯作者：
M. Bernardi
中科院分区：
文献类型：
--
作者：
David J. Abramovitch;Jin;J. Mravlje;A. Georges;M. Bernardi
电子-电子（$e$-$e$）和电子-声子（$e$-ph）相互作用在相关材料中很难描述，它们的联合效应控制着非常规的输运、相变和超导性。在这里，我们结合联合收割机第一原理$e$-ph计算与动力学平均场理论（DMFT）作为一个统一的描述$e$-$e$和$e$-ph相互作用的相关材料的一步。我们利用DMFT电子绿色函数计算了$e$-ph自能，并将其与DMFT电子自能结合，得到一个包含两种相互作用的绿色函数。这种方法捕获重整化的准粒子色散和光谱重量平等的基础上。利用我们的方法，我们研究了关联金属Sr 2 RuO 4中$e$-ph和$e$-$e$对电阻率和光谱函数的贡献。在这种材料中，我们的研究结果表明，$e$-$e$相互作用主导的传输和光谱展宽在我们研究的温度范围内（50$-$310~K），而$e$-ph相互作用相对较弱，仅占实验电阻率的10%。我们还计算了有效的散射率，并发现，$e$-$e$相互作用的结果在散射几倍大于普朗克值$k_BT$，而$e$-ph相互作用与散射率低于$k_BT$。我们的工作展示了第一性原理的方法，结合联合收割机电子动力学相关DMFT与$e$-ph相互作用在一个一致的方式，推进相关材料的定量研究。
Electron-electron ($e$-$e$) and electron-phonon ($e$-ph) interactions are challenging to describe in correlated materials, where their joint effects govern unconventional transport, phase transitions, and superconductivity. Here we combine first-principles $e$-ph calculations with dynamical mean field theory (DMFT) as a step toward a unified description of $e$-$e$ and $e$-ph interactions in correlated materials. We compute the $e$-ph self-energy using the DMFT electron Green's function, and combine it with the $e$-$e$ self-energy from DMFT to obtain a Green's function including both interactions. This approach captures the renormalization of quasiparticle dispersion and spectral weight on equal footing. Using our method, we study the $e$-ph and $e$-$e$ contributions to the resistivity and spectral functions in the correlated metal Sr$_2$RuO$_4$. In this material, our results show that $e$-$e$ interactions dominate transport and spectral broadening in the temperature range we study (50$-$310~K), while $e$-ph interactions are relatively weak and account for only $\sim$10\% of the experimental resistivity. We also compute effective scattering rates, and find that the $e$-$e$ interactions result in scattering several times greater than the Planckian value $k_BT$, whereas $e$-ph interactions are associated with scattering rates lower than $k_BT$. Our work demonstrates a first-principles approach to combine electron dynamical correlations from DMFT with $e$-ph interactions in a consistent way, advancing quantitative studies of correlated materials.
影响因子：
5.7
作者：
C. Lewandowski;S. Nadj-Perge;D. Chowdhury
通讯作者：
C. Lewandowski;S. Nadj-Perge;D. Chowdhury
影响因子：
19.6
作者：
Zhenyu Wang;D. Walkup;P. Derry;Thomas Scaffidi;M. Rak;S. Vig;A. Kogar;I. Zeljkovic;A. Husain-
通讯作者：
Zhenyu Wang;D. Walkup;P. Derry;Thomas Scaffidi;M. Rak;S. Vig;A. Kogar;I. Zeljkovic;A. Husain-
影响因子：
9.7
作者：
Chang, Benjamin K.;Zhou, Jin-Jian;Bernardi, Marco
通讯作者：
Bernardi, Marco