Current research topics

Spectroscopies: photoemission, EELS/IXS, absorption.
Theoretical characterization of the momentum dependence and anisotropy of neutral excitations in 2D systems and 3D layered materials.
Method: Many-body perturbation theory, TDDFT.

Fields of expertise from previous works:

Thermal Transport. Theoretical and numerical development of first principles methods for accurate and parameter-free calculations of thermal properties of 3D and 2D materials.
Method: Density Functional Perturbation theory.

Phase Transitions Under Pressure  & Crystal Structure Prediction.
Understanding the microscopic mechanisms of structural transformations in nanomaterials and biomolecules using a range of methodologies, in particular Metadynamics for the free energy sampling.
Method: Classical - tight binding and ab initio Molecular Dynamics.

Publications

[20] S.M. Anderson, B.S. Mendoza, G. Fugallo, F. Sottile Plasmon dispersion in graphite: A comparison of current ab initio methods . Phys. Rev. B, 100 (4), 045205 (2019).

[19] G. Fugallo, B. Rousseau, M.Lazzeri Infrared reflectance, transmittance, and emittance spectra of MgO from first principles . Phys. Rev. B, 98 (18), 184307 (2018).

[18] M. Markov, J. Sjakste,G. Barbarino, G. Fugallo, L. Paulatto, F. Mauri, M.Lazzeri, N. Vast, Hydrodynamic heat transport regime in bismuth : A theoretical viewpoint . Phys. Rev. Lett, 120 (7), 075901 (2018).

[17] G. Fugallo, L. Colombo, Calculating lattice thermal conductivity: a synopsis . Physica Scripta 93 (4), 043002 (2018).

[16]P Giannozzi, O Andreussi, T Brumme, O Bunau, M Buongiorno Nardelli, M Calandra, R Car, C Cavazzoni, D Ceresoli, M Cococcioni, N Colonna, I Carnimeo, A Dal Corso, S De Gironcoli, P Delugas, RA Di Stasio Jr, A Ferretti, A Floris, G Fratesi, G. Fugallo, R Gebauer, U Gerstmann, F Giustino, T Gorni, J Jia, M Kawamura, HY Ko, A Kokalj, E Küçükbenli, M Lazzeri, M Marsili, N Marzari, F Mauri, NL Nguyen, HV Nguyen, A Otero-De-La-Roza, L Paulatto, S Poncé, Dario Rocca, Riccardo Sabatini, Biswajit Santra, Martin Schlipf, Ari Paavo Seitsonen, Alexander Smogunov, Iurii Timrov, Timo Thonhauser, Paolo Umari, Nathalie Vast, Xifan Wu, Stefano Baroni. Advanced capabilities for materials modelling with Quantum ESPRESSO . Journal of Physics: Condensed Matter 29, (46), 465901 (2017) .

[15] H. Henck, D. Pierucci, G. Fugallo, Y. J. Dappe, M. G. Silly, C. Chen, B. Gil, M. Gatti, F. Sottile, F.Sirotti, M.C. Asensio, and A. Ouergh, Direct Observation of the Band Structure in Bulk Hexagona Boron Nitridel . Phys. Rev. B 95, 085410 (2017).

[14] D. Campi, L. Paulatto, G. Fugallo, F. Mauri, M. Bernascon First principles calculation of lattice thermal conductivity in crystalline phase change materials: GeTe, Sb2Te3 and Ge2Sb2Te5 . Phys. Rev. B 95, 024311 (2017)

[13] J. Koskelo, G. Fugallo, M. Hakala, M. Gatti, F. Sottile, P. Cudazzo, Excitons in van der Waals materials: from monolayer to bulk hexagonal boron nitride . Phys. Rev. B 95, 035125 (2017)

[12] G. Barbarino, G. Fugallo, C. Melis, F. Mauri, L. Colombo,
Predicting the thermal conductivity in a graphene nanoflake from its response to a thermal impulse . Phys. Rev. B 94 (24), 245437 (2016).

[11] M. Markov, J. Sjakste, G. Fugallo, L. Paulatto, F. Mauri, M.Lazzeri, N. Vast Nanoscale mechanisms for the reduction of heat transport in bismuth. Phys. Rev. B 93 (6), 064301 (2016).

[10] G. Fugallo, M. Aramini, J. Koskelo, K. Watanabe, T. Taniguchi, M. Hakala, S. Huotari, M. Gatti, F. Sottile Exciton energy-momentum map of hexagonal boron nitride, Phys. Rev. B 92 (16),165122 (2015).

[9] D. Botten, G. Fugallo, F. Fraternali, C. Molteni, Structural Properties of Green Tea Catechins, J. Phys. Chem. B 119(40), 12860-7 (2015).

[8] A Cepellotti*, G. Fugallo*, L Paulatto, M Lazzeri, F Mauri, N Marzari Phonon hydrodynamics in two-dimensional materials Nature Comm. 6, 6400 (2015).

[7] G. Fugallo, A Cepellotti, L Paulatto, M Lazzeri, N Marzari, F Mauri Thermal Conductivity of Graphene and Graphite: Collective Excitations and Mean Free Paths Nano letters 14 (11), 6109-611 (2014).

[6] G. Fugallo and A. Mattoni, Thermally induced recrystallization of textured hydrogenated nanocrystalline silicon, Phys. Rev. B, 89, 045301 (2014).

[5] G. Fugallo, L. Paulatto, M. Lazzeri and F. Mauri, Ab initio variational approach for evaluating lattice thermal conductivity, Phys. Rev. B, 88, 045430 (2013).

[4] D. Botten, G. Fugallo, F. Fraternali, C. Molteni, A Computational Exploration of the Interactions of the Green Tea Polyphenol (−)-Epigallocatechin 3-Gallate with Cardiac Muscle Troponin C, PLoSONE 8, 7, e70556 (2013).

[3]C. Bealing, G. Fugallo, R. Martonak, C. Molteni, Constant pressure molecular dynamics simulations for ellipsoidal, cylindrical and cuboidal nano-objects based on inertia tensor information, Phys.Chem. Chem. Phys., 12, 8542 - 8550 (2010).

[2] L. Bagolini, A. Mattoni, G. Fugallo, L. Colombo, E. Poliani, S. Sanguinetti, E. Grilli Quantum confinement phenomena in nanocrystalline silicon, Phys. Rev. Lett. 104, 176803 (2010).

[1] M. Ippolito, G. Fugallo, A. Mattoni, L. Colombo, Fracture in brittle materials: the atomic-scaleviewpoint, Strength, Fracture and Complexity, 3, 89 (2005).