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

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 ${\mathrm{Bi}}_2{\mathrm{Se}}_3$. 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.

arXiv comment19 pages, 5 figures, Software has been developed in https://github.com/Hiroaki-Tanaka-0606/SPADExp

References in corpus (14)

• The electronic properties of graphene
• Topological insulators and superconductors
• Weyl and Dirac Semimetals in Three Dimensional Solids
• Discovery (theoretical prediction and experimental observation) of a large-gap topological-insulator class with spin-polarized single-Dirac-cone on the surface
• Discovery of a Weyl Fermion Semimetal and Topological Fermi Arcs
• Theoretical Discovery/Prediction: Weyl Semimetal states in the TaAs material (TaAs, NbAs, NbP, TaP) class
• Observation of Weyl nodes in TaAs
• Electronic structure of quantum materials studied by angle-resolved photoemission spectroscopy
• Dirac Electrons in a Dodecagonal Graphene Quasicrystal
• Observation of a warped helical spin-texture in Bi${}_2$Se${}_3$ from circular dichroism angle-resolved photoemission spectroscopy
• Material design with the van der Waals stacking of bismuth-halide chains realizing a higher-order topological insulator
• Discovery of switchable weak topological insulator state in quasi-one-dimensional bismuth iodide
• Computational Framework for Angle-Resolved Photoemission Spectroscopy
• Large anomalous Hall effect induced by weak ferromagnetism in the noncentrosymmetric antiferromagnet $\mathrm{Co}{\mathrm{Nb}}_3{\mathrm{S}}_6$

Cited by in corpus (2)

• Broken Screw Rotational Symmetry in the Near-Surface Electronic Structure of $AB$-Stacked Crystals
• Photoemission angular distribution beyond the single wavevector description of photoelectron final states