SPADExp: A photoemission angular distribution simulator directly linked to first-principles calculations

IF 16.4 1区化学 Q1 CHEMISTRY, MULTIDISCIPLINARY Accounts of Chemical Research Pub Date : 2023-04-01 DOI:10.1016/j.elspec.2023.147297

Hiroaki Tanaka , Kenta Kuroda , Tomohiro Matsushita

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Abstract

We develop a software package SPADExp (simulator of photoemission angular distribution for experiments) to calculate the photoemission angular distribution (PAD), which is the momentum dependence of spectrum intensity in angle-resolved photoemission spectroscopy (ARPES). The software can directly load the output of the first-principles software package OpenMX, so users do not need to construct tight-binding models as previous studies did for PAD calculations. As a result, we can calculate the PADs of large systems such as quasicrystals and slab systems. We calculate the PADs of sublattice systems (graphene and graphite) to reproduce characteristic intensity distributions, which ARPES has experimentally observed. After that, we investigate twisted bilayer graphene, a quasicrystal showing 12-fold rotational symmetric spectra in ARPES, and the surface states of the topological insulator ${Bi}_{2} {Se}_{3}$ . Our calculations show good agreement with previous ARPES measurements, showing the correctness of our calculation software and further potential to investigate the photoemission spectra of novel quantum materials.

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SPADExp:与第一性原理计算直接相关的光电发射角分布模拟器

在角分辨光谱学(ARPES)中，光发射角分布(PAD)是光谱强度的动量依赖关系，我们开发了SPADExp(光电发射角分布实验模拟器)软件来计算该分布。该软件可以直接加载第一性原理软件包OpenMX的输出，因此用户不需要像以往的研究那样为PAD计算构建紧密绑定的模型。因此，我们可以计算出诸如准晶和板状体系等大型体系的PADs。我们计算亚晶格系统(石墨烯和石墨)的pad来重现ARPES实验观察到的特征强度分布。之后，我们研究了扭曲双层石墨烯，在ARPES中显示出12倍旋转对称光谱的准晶体，以及拓扑绝缘体Bi2Se3的表面状态。我们的计算结果与先前的ARPES测量结果一致，表明了我们的计算软件的正确性和进一步研究新型量子材料的光发射光谱的潜力。

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来源期刊

Accounts of Chemical Research 化学-化学综合

CiteScore

31.40

自引率

1.10%

发文量

312

审稿时长

2 months

期刊介绍： Accounts of Chemical Research presents short, concise and critical articles offering easy-to-read overviews of basic research and applications in all areas of chemistry and biochemistry. These short reviews focus on research from the author’s own laboratory and are designed to teach the reader about a research project. In addition, Accounts of Chemical Research publishes commentaries that give an informed opinion on a current research problem. Special Issues online are devoted to a single topic of unusual activity and significance. Accounts of Chemical Research replaces the traditional article abstract with an article "Conspectus." These entries synopsize the research affording the reader a closer look at the content and significance of an article. Through this provision of a more detailed description of the article contents, the Conspectus enhances the article's discoverability by search engines and the exposure for the research.