Towards high-throughput many-body perturbation theory: efficient algorithms and automated workflows

Autor: Miki Bonacci, Junfeng Qiao, Nicola Spallanzani, Antimo Marrazzo, Giovanni Pizzi, Elisa Molinari, Daniele Varsano, Andrea Ferretti, Deborah Prezzi

Publikováno v: npj Computational Materials, Vol 9, Iss 1, Pp 1-10 (2023)

Abstract The automation of ab initio simulations is essential in view of performing high-throughput (HT) computational screenings oriented to the discovery of novel materials with desired physical properties. In this work, we propose algorithms and i

Externí odkaz: https://doaj.org/article/21f5a90eb1604577acd68b0ad26003e4

Anomalous non-equilibrium response in black phosphorus to sub-gap mid-infrared excitation

Autor: Angela Montanaro, Francesca Giusti, Matteo Zanfrognini, Paola Di Pietro, Filippo Glerean, Giacomo Jarc, Enrico Maria Rigoni, Shahla Y. Mathengattil, Daniele Varsano, Massimo Rontani, Andrea Perucchi, Elisa Molinari, Daniele Fausti

Publikováno v: Nature Communications, Vol 13, Iss 1, Pp 1-7 (2022)

Here, the authors investigate the optical response of bulk black phosphorus to mid-infrared pulses, and find that while above-gap excitation leads to a broadband light-induced transparency, sub-gap pulses drive an anomalous response, peaked at the si

Externí odkaz: https://doaj.org/article/4eadf106d724414fad15842455310f41

Effect of uniaxial strain on the excitonic properties of monolayer C3N : A symmetry-based analysis

Autor: Matteo Zanfrognini, Nicola Spallanzani, Miki Bonacci, Elisa Molinari, Alice Ruini, Marilia J. Caldas, Andrea Ferretti, Daniele Varsano

Publikováno v: Physical Review B. 107

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::b26dd2bd81642d9d9119218cd09a355b
https://doi.org/10.1103/physrevb.107.045430

Graphene decoupling through oxygen intercalation on Gr/Co and Gr/Co/Ir interfaces

Autor: Dario A. Leon, Andrea Ferretti, Daniele Varsano, Elisa Molinari, Claudia Cardoso

Publikováno v: Physical Review Materials. 6

We perform a density functional theory study of the effects of oxygen adsorption on the structural and electronic properties of Gr/Co(0001) and Gr/Co/Ir(111) interfaces. In both interfaces, the graphene-Co distance increases with increasing O concent

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::23f7fe139e12195eebe9e1d4fb95b92f
https://doi.org/10.1103/physrevmaterials.6.064004

Surface chemistry effects on work function, ionization potential and electronic affinity of Si(100), Ge(100) surfaces and SiGe heterostructures

Autor: Michele Amato, Stefano Ossicini, Daniele Varsano, Matteo Bertocchi, Ivan Marri, Andrea Ferretti

Publikováno v: PCCP. Physical chemistry chemical physics
22 (2020): 25593–25605. doi:10.1039/d0cp04013d
info:cnr-pdr/source/autori:Marri, Ivan; Amato, Michele; Bertocchi, Matteo; Ferretti, Andrea; Varsano, Daniele; Ossicini, Stefano/titolo:Surface chemistry effects on work function, ionization potential and electronic affinity of Si(100), Ge(100) surfaces and SiGe heterostructures/doi:10.1039%2Fd0cp04013d/rivista:PCCP. Physical chemistry chemical physics (Print)/anno:2020/pagina_da:25593/pagina_a:25605/intervallo_pagine:25593–25605/volume:22
Physical Chemistry Chemical Physics

We combine density functional theory and many body perturbation theory to investigate the electronic properties of Si(100) and Ge(100) surfaces terminated with halogen atoms (-I, -Br, -Cl, -F) and other chemical functionalizations (-H, -OH, -CH3) add

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::4ef3faf1ddc24c5e6c9f09152993fd8b
https://doi.org/10.1039/d0cp04013d