A first principles TDDFT framework for spin and time-resolved ARPES in periodic systems

Abstract

We present a novel theoretical approach to simulate spin, time and angular-resolved photoelectron spectroscopy (ARPES) from first principles that is applicable to surfaces, thin films, few layer systems, and low-dimensional nanostructures. The method is based on a general formulation in the framework of time-dependent density functional theory (TDDFT) to describe the real time-evolution of electrons escaping from a surface under the effect of any external (arbitrary) laser field. By extending the so called t-SURFF method to periodic systems one can calculate the final photoelectron spectrum by collecting the flux of the ionization current trough an analysing surface. The resulting approach, that we named t-SURFFP, allows to describe a wide range of irradiation conditions without any assumption on the dynamics of the ionization process allowing for pump-probe simulations on an equal footing. To illustrate the wide scope of applicability of the method we present applications to graphene, mono- and bi-layer WSe${}_2$, and hexagonal BN under different laser configurations.

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Cited by in corpus (29)

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• Generalized Linear Response Theory for Pumped Systems and its Application to Transient Optical Properties
• Photoemission orbital tomography for excitons in organic molecules
• TR-ARPES Signal in Pumped Semiconductors within Dynamical Projective Operatorial Approach (DPOA)
• Many-body quantum dynamics by the reduced density matrix based on the time-dependent density functional theory
• Theory of subcycle time-resolved photoemission: application to terahertz photodressing in graphene
• Lippmann-Schwinger Approach for Accurate Photoelectron Wavefunctions and Angle-Resolved Photoemission Spectra from First Principles
• Photoemission angular distribution beyond the single wavevector description of photoelectron final states
• Circular dichroism in the photoelectron angular distribution of achiral molecules
• Time- and angle-resolved photoelectron spectroscopy of strong-field light-dressed solids: prevalence of the adiabatic band picture