Development and application of a new method for calculating spin and angle resolved photoelectron spectroscopy

2023 Fiscal Year Final Research Report

• Project/Area Number: 19K05262
• Research Category: Grant-in-Aid for Scientific Research (C)
• Allocation Type: Multi-year Fund
• Section: 一般
• Review Section: Basic Section 29020:Thin film/surface and interfacial physical properties-related
• Research Institution: Ochanomizu University
• Principal Investigator: Kobayashi Katsuyoshi お茶の水女子大学, 基幹研究院, 教授 (80221969)
• Project Period (FY): 2019-04-01 – 2024-03-31
• Keywords: 光電子分光 / 理論 / 第一原理計算

Outline of Final Research Achievements

We developed a new computational method for photoelectron spectroscopy, applied it to bismuth surfaces, and obtained results that are in good agreement with experiments. In particular, we devised a new method to construct the time-reversed LEED states used in photoelectron spectroscopy calculations based on the calculation results of the electronic states of repeated slab structures that are often used in first-principles calculations, and performed actual calculations. We also conducted a theoretical research on increasing the spin polarizability of photoelectrons, and investigated the structure, conditions, and methods for increasing the polarizability. Furthermore, calculations were made for thin films of magnetic transition metal dichalcogenides, and the monolayer structure was determined by comparison with photoelectron spectroscopy experiments.

Free Research Field

表面物理学

Academic Significance and Societal Importance of the Research Achievements

光電子分光のこれまでには無い計算方法を新たに開発したことは、専門分野における学術的意義がある。特に、従来広く用いられている方法は、計算方法が複雑で、新たにプログラムを作成するためには多くの労力が必要であった。本研究の方法は、現在用いられている第一原理計算の結果を利用し、それにわずかに手を加えるプログラムを作成するだけで光電子分光の計算ができるため、この分野の多くの研究者にとって有益であると思われる。