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Assignment of excitonic insulators in \textit{ab initio} theories: the case of NiBr
Stefano Di Sabatino, Alejandro Molina-Sánchez, Pina Romaniello +1
In this work we perform a detailed first-principles analysis of the electronic and optical properties of NiBr within the state-of-the-art +BSE scheme to determine whether t…
First-principles study of luminescence in hexagonal boron nitride single layer: exciton-phonon coupling and the role of substrate
Pierre Lechifflart, Fulvio Paleari, Davide Sangalli +1
Hexagonal boron nitride (hBN) is a wide band gap material with both strong excitonic light emission in the ultraviolet and strong exciton-phonon coupling. Luminescence experiments…
Exciton-Exciton transitions involving strongly bound excitons: an ab initio approach
D. Sangalli, M. D'Alessandro, C. Attaccalite
In pump-probe spectroscopy, two laser pulses are employed to garner dynamical information from the sample of interest. The pump initiates the optical process by exciting a portion…
First-Principles Ultrafast Exciton Dynamics and Time-Domain Spectroscopies: Dark-Exciton Mediated Valley Depolarization in Monolayer WSe
Hsiao-Yi Chen, Marco Bernardi
Calculations combining first-principles electron-phonon (-ph) interactions with the Boltzmann equation enable studies of ultrafast carrier and phonon dynamics. However, in mater…
Ab initio Circular Dichroism with the Yambo code: applications to dipeptides
Elena Molteni, Giancarlo Cappellini, Davide Sangalli
Circular dichroism (CD) spectroscopy is a useful technique for characterizing chiral molecules. It is more sensitive than total absorption to molecule conformation, and it is routi…