6533b823fe1ef96bd127ec42
RESEARCH PRODUCT
A first-principles time-dependent density functional theory framework for spin and time-resolved angular-resolved photoelectron spectroscopy in periodic systems
De Giovannini UmbertoHübener HannesRubio Angelsubject
PhysicsPhotoemission spectroscopyAngle-resolved photoemission spectroscopyNanotechnology02 engineering and technologyElectronTime-dependent density functional theory021001 nanoscience & nanotechnologyARPES01 natural sciencesSettore FIS/03 - Fisica Della MateriaComputer Science ApplicationsComputational physicsX-ray photoelectron spectroscopyTDDFTIonization0103 physical sciencesMonolayerDensity functional theoryPhysical and Theoretical Chemistry010306 general physics0210 nano-technologydescription
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 analyzing surface. The resulting approach, that we named t-SURFFP, allows us 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, monolayer, and bilayer WSe2, and hexagonal BN (hBN) under different laser configurations.
| year | journal | country | edition | language |
|---|---|---|---|---|
| 2017-01-01 |