RPA介电函数:简化的弛豫效应,结合和高动量色散

IF 4.3 3区 材料科学 Q2 CHEMISTRY, MULTIDISCIPLINARY Journal of Physics and Chemistry of Solids Pub Date : 2024-11-23 DOI:10.1016/j.jpcs.2024.112470
Maarten Vos , Pedro L. Grande
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引用次数: 0

摘要

系统地介绍了基于随机相位近似(RPA)的介电函数的实现,包括Lindhard, Kaneko和Levine-Louie的实现,并结合了电子弛豫(有限宽度)和晶格相互作用的影响。提出了一种直接的方法来引入电子弛豫时间和束缚效应,而不需要Mermin修正或Kramers-Kronig (KK)关系。在几种极限情况下(光学、高动量传递和静态极限),该方法产生与mermin校正的Lindhard和Kaneko模型相同的介电函数。结果符合Bethe和F和规则,实部和虚部为Kramers-Kronig对。然而,它在中间能量和动量传递中显示出一些变化。此外,对高动量传递时色散的描述进行了改进,以考虑相对论效应。提供了一个包含这些介电函数实现的小库作为补充材料。
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RPA Dielectric functions: Streamlined approach to relaxation effects, binding and high momentum dispersion
The implementation of dielectric functions based on the Random Phase Approximation (RPA), including those by Lindhard, Kaneko, and Levine-Louie, is presented systematically, incorporating the effects of electron relaxation (finite width) and lattice interactions. A straightforward approach is proposed to introduce electron relaxation time and binding effects without needing Mermin corrections or Kramers–Kronig (KK) relations. This method yields the same dielectric function as the Mermin-corrected Lindhard and Kaneko models in several limiting cases (optical, high momentum transfer, and static limits). Moreover, the result adheres to the Bethe and F sum rules and the real and imaginary part are Kramers–Kronig pairs. Still, it shows some variation at intermediate energy and momentum transfer. Additionally, the description of dispersion at high momentum transfer is refined to account for relativistic effects. A small library containing the implementation of these dielectric functions is provided as supplementary material.
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来源期刊
Journal of Physics and Chemistry of Solids
Journal of Physics and Chemistry of Solids 工程技术-化学综合
CiteScore
7.80
自引率
2.50%
发文量
605
审稿时长
40 days
期刊介绍: The Journal of Physics and Chemistry of Solids is a well-established international medium for publication of archival research in condensed matter and materials sciences. Areas of interest broadly include experimental and theoretical research on electronic, magnetic, spectroscopic and structural properties as well as the statistical mechanics and thermodynamics of materials. The focus is on gaining physical and chemical insight into the properties and potential applications of condensed matter systems. Within the broad scope of the journal, beyond regular contributions, the editors have identified submissions in the following areas of physics and chemistry of solids to be of special current interest to the journal: Low-dimensional systems Exotic states of quantum electron matter including topological phases Energy conversion and storage Interfaces, nanoparticles and catalysts.
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