Published in npj Computational Materials, 2025
By computing Hubbard U and V in high-throughput fashion, we unravel the U/V dependency on coordination environment and oxidation state.
Recommended citation: Bastonero, L., Malica, C., Macke, E. et al. First-principles Hubbard parameters with automated and reproducible workflows. npj Comput Mater 11, 183 (2025).
Published in npj Computational Materials, 2024
We propose a novel automated approach to compute IR, Raman, phonons, with any DFT functional.
Recommended citation: Bastonero, L., Marzari, N. Automated all-functionals infrared and Raman spectra. npj Comput Mater 10, 55 (2024).
Published in Physical Review B, 2023
We understand the role of onsite and intersite Hubbard correction on the properties of BaTiO3.
Recommended citation: G. Gebreyesus, L. Bastonero, M. Kotiuga, N. Marzari, and I. Timrov, Understanding the role of Hubbard corrections in the rhombohedral phase of BaTiO3, Phys. Rev. B 108, 235171 (2023)
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Published in ACS Applied Materials & Interfaces, 2021
We investigate new promising 2D materials for optoelectronic properties.
Recommended citation: Bastonero, L., Cicero, G., Palummo, M. and Re Fiorentin, M. ACS Applied Materials & Interfaces 13 (36), 43615-43621 (2021)
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