Computational framework chinook for angle-resolved photoemission spectroscopy

Abstract

We have developed the numerical software package chinook, designed for the simulation of photoemission matrix elements a . This quantity encodes a depth of information regarding the orbital structure of the underlying wavefunctions from which photoemission occurs. Extraction of this information is often nontrivial, owing to the influence of the experimental geometry and photoelectron interference, precluding straightforward solutions. The chinook code has been designed to simulate and predict the ARPES intensity measured for arbitrary experimental configuration, including photon-energy, polarization and spin-projection, as well as consideration of both surface-projected slab and bulk models. This framework then facilitates an efficient interpretation of the photoemission experiment, allowing for a deeper understanding of the electronic structure in addition to the design of new experiments which leverage the matrix element effects towards the objective of selective photoemission from states of particular interest. arXiv:1909.12081v2 [cond-mat.str-el]

Unveiling the orbital texture of 1T-TiTe2 using intrinsic linear dichroism in multidimensional photoemission spectroscopy

“…The final states are approximated by plane waves. In this set-up, the dipole gauge has proven to be more accurate than the velocity gauge ( D ¼ Ài∇) for a number of related systems 14,24,71 . Within this TB + PW model, the photoemission matrix element is then given by M n ðk; EÞ ¼ X j C jn ðkÞ…”

“…On the other hand, very little attention has been devoted to the other key ingredient governing ARPES spectra of 1T-TiTe 2 : the transition dipole matrix element. The effect of the transition dipole matrix element is often viewed as detrimental, since it breaks the quasi-one-to-one correspondence between the ARPES spectrum and the occupied electronic band structure, by imprinting a complex and often strong energy-dependent and momentumdependent modulation onto the photoemission intensity 13,14 . Matrix element effects can sometimes be confused with signatures of many-body interactions 6,15 in ARPES spectra, and are often interpreted by hand-waving arguments.…”

Angle, Spin, and Depth Resolved Photoelectron Spectroscopy on Quantum Materials

“…In this respect, we remark that recent theoretical developments concern the explicit evaluation of matrix elements (often assumed to be otherwise constant or interpreted in terms of the simple symmetry-based selection rules discussed above) and their explicit dependence on the photon polarization, resulting in important modulation of the theoretical spectra. 66 We also note that Moser in Ref. 67 proposed an expression of the ARPES spectral weight of a given Bloch band as determined by the Fourier transform of its associated…”

Single-crystalline epitaxial TiO film: A metal and superconductor, similar to Ti metal

“…Projections are made within muffin-tin spheres. The tightbinding calculation was conducted using the Chinook software (38), and the Slater-Koster hopping parameters (33,34) were derived from Wannier function fittings.…”