发表机构
Joint Institute for High Temperatures; Moscow Institute of Physics and Technology（高温联合研究所; 莫斯科物理技术学院）
机构由 AI 辅助整理，请以论文原文为准。AI 中文总结
本文提出一种结合Wannier函数和Allen方法的从头算方法，用于准确计算过渡金属输运性质，克服现有方案伪影，并通过Pd和Mo验证了轨道分辨分解的可靠性，揭示了通用散射机制。
AI 中文摘要
过渡金属中准确的输运性质计算需要处理轨道间杂化，而这种杂化通常被简化的单带模型所忽略。我们提出了一种结合最大局域化Wannier函数和Allen方法的从头算方法，以正确考虑这种混合，克服了Souza-Marzari-Vanderbilt方案固有的伪影。我们的方法能够高效地对输运谱函数进行轨道分辨分析。应用于面心立方Pd和体心立方Mo，我们揭示了这些金属中尽管电子结构不同但存在普遍的散射机制。关键的是，不同散射通道的并联加法完美再现了完整Allen方法的计算结果，严格验证了这种分解。我们表明，Mo中费米能级处缺乏d峰增强了s-s散射，而Pd中相同贡献对电阻率和电子热导率的影响接近Ag的实验数据。最终，所提出的方法为具有局域化和离域化电子态之间强杂化的系统中电子-声子散射机制的微观分析提供了一种通用且高效的工具。
英文摘要
Accurate transport properties calculations in transition metals require treating inter-orbital hybridization, which is often poorly captured by simplified single-band models. We propose an \textit{ab initio} approach combining maximally localized Wannier functions and the Allen's method to correctly account for this mixing, overcoming the artifacts inherent to the Souza-Marzari-Vanderbilt scheme. Our method enables efficient orbital-resolved analysis of transport spectral functions. Applied to face-centered cubic Pd and body-centered cubic Mo, we reveal universal scattering mechanisms despite distinct electronic structures in these metals. Crucially, the parallel addition of distinct scattering channels perfectly reproduces full Allen's method calculations, rigorously validating this decomposition. We show that the absence of a $d$-peak at Fermi level in Mo enhances $s$-$s$ scattering, while the same contribution to resistivity and electron thermal conductivity of Pd is close to the experimental data for Ag. Ultimately, the proposed method provides a universal and efficient tool for the microscopic analysis of electron-phonon scattering mechanisms in systems with strong hybridization between localized and delocalized electron states.
Comments19 pages, 11 figures
