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Welcome to the Materials Theory group in Trento

Our activity concerns the theoretical understanding of the physical and chemical properties of materials. A fingerprint of our work is the development of new theoretical and computational approaches from first principles. Topics of choice are light-matter interaction, the electron-phonon coupling, anharmonicity and superconductivity. We focus on 2D and quantum materials, systems close to instabilities (structural, charge density waves, magnetic and superconducting) and materials for energy conversion and harvesting.

Highlights and News


# Interplay of Superconductivity, Ferromagnetism, and Half-Metallicity in Gated Single-Layer g-C3N4, J. Phys. Chem. Lett. 16, 23, 5739–5744 (2025)

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# Anharmonic effects control interaction of carbyne confined in carbon nanotubes shaping their vibrational properties, Nature Communications 16, 4797 (2025)

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# Symmetry-protected electronic metastability in an optically driven cuprate ladder, Nature Materials (2025), DOI:10.1038/s41563-025-02254-2

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# Scalable machine learning approach to light induced order disorder phase transitions with ab initio accuracy, Nature Computational Materials 11, 151 (2025), DOI:0.1038/s41524-025-01614-5

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# Reversible semimetal–semiconductor phase transition in CVD-grown monolayer MoTe2, 2D Materials 12, 025025 (2025)

# Ultraflat excitonic dispersion in single layer g-C3N4, Carbon 119951 (2024), DOI:10.1016/j.carbon.2024.119951

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# Anomalous Amplitude Mode Dynamics Below the Expected Charge-Density-Wave Transition in 1T-VSe2, Advances Physics Research (2024), 10.1002/apxr.202400114

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# Light-Induced Polaronic Crystals in Single-Layer Transition Metal Dichalcogenides, Nano Letters (2024) DOI:/10.1021/acs.nanolett.4c03065
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# First-Order Rhombohedral-to-Cubic Phase Transition in Photoexcited GeTe,
Phs. Rev. Lett. 132, 236101 (2024).

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# Ultrafast creation of a light-induced semimetallic state in strongly excited 1T-TiSe2,
Science Advances 10, eadl4481(2024).

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# Optical Absorption and Photoluminescence of Single-Layer Boron Nitride from a First-Principles Cumulant Approach Nano Lett. 24, 20, 6017 (2024).
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# Infrared Resonance Raman of Bilayer Graphene: Signatures of Massive Fermions and Band Structure on the 2D Peak, Nano Lett. 24, 6, 1867–1873 (2024)

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# epiq: An open-source software for the calculation of electron-phonon interaction related properties,
Computer Physics Communications, 295, 108950 (2024)

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# First international meeting on Ultrafast spectroscopy and 2D Materials, 20-24 January, 2024,

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# Light-Induced Nonthermal Phase Transition to the Topological Crystalline Insulator State in SnSe, J. Phys. Chem. Lett. 14, 41, 9329–9334 (2023)

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# Born effective charges and vibrational spectra in superconducting and bad conducting metals, Nature Physics (2024)

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# Misfit Layer Compounds as Ultratunable Field Effect Transistors: From Charge Transfer Control to Emergent Superconductivity, L. Zullo, G. Marini and M. Calandra, Nano Letter 2023, 23, 6658 (2023)

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# Website of Trentino green deal and H2@TN on line


# Cover of Advanced Quantum Technologies!

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