Advanced capabilities for materials modelling with Quantum ESPRESSO P Giannozzi, O Andreussi, T Brumme, O Bunau, MB Nardelli, M Calandra, ...
Journal of physics: Condensed matter 29 (46), 465901, 2017
7701 2017 Quantum ESPRESSO toward the exascale P Giannozzi, O Baseggio, P Bonfà, D Brunato, R Car, I Carnimeo, ...
The Journal of chemical physics 152 (15), 2020
1372 2020 Methylammonium rotational dynamics in lead halide perovskite by classical molecular dynamics: the role of temperature A Mattoni, A Filippetti, MI Saba, P Delugas
The Journal of Physical Chemistry C 119 (30), 17421-17428, 2015
328 2015 Spontaneous 2-Dimensional Carrier Confinement at the P Delugas, A Filippetti, V Fiorentini, DI Bilc, D Fontaine, P Ghosez
Physical review letters 106 (16), 166807, 2011
250 2011 Thermally activated point defect diffusion in methylammonium lead trihalide: anisotropic and ultrahigh mobility of iodine P Delugas, C Caddeo, A Filippetti, A Mattoni
The journal of physical chemistry letters 7 (13), 2356-2361, 2016
163 2016 Variational pseudo-self-interaction-corrected density functional approach to the ab initio description of correlated solids and molecules A Filippetti, CD Pemmaraju, S Sanvito, P Delugas, D Puggioni, ...
Physical Review B—Condensed Matter and Materials Physics 84 (19), 195127, 2011
104 2011 Dielectric properties and long-wavelength optical modes of the high- P Delugas, V Fiorentini, A Filippetti
Physical Review B—Condensed Matter and Materials Physics 71 (13), 134302, 2005
101 2005 Temperature evolution of methylammonium trihalide vibrations at the atomic scale A Mattoni, A Filippetti, MI Saba, C Caddeo, P Delugas
The Journal of Physical Chemistry Letters 7 (3), 529-535, 2016
100 2016 Exchange interactions and magnetic phases of transition metal oxides: Benchmarking advanced ab initio methods T Archer, CD Pemmaraju, S Sanvito, C Franchini, J He, A Filippetti, ...
Physical Review B—Condensed Matter and Materials Physics 84 (11), 115114, 2011
97 2011 Methylammonium lead-iodide perovskite: Recombination and photoconversion of an inorganic semiconductor within a hybrid body A Filippetti, P Delugas, A Mattoni
J. Phys. Chem. C 118 (141003113832004), 2014
96 * 2014 Low electron-polar optical phonon scattering as a fundamental aspect of carrier mobility in methylammonium lead halide CH 3 NH 3 PbI 3 perovskites A Filippetti, A Mattoni, C Caddeo, MI Saba, P Delugas
Physical Chemistry Chemical Physics 18 (22), 15352-15362, 2016
95 2016 Doping-dependent band structure of LaAlO C Cancellieri, ML Reinle-Schmitt, M Kobayashi, VN Strocov, PR Willmott, ...
Physical Review B 89 (12), 121412, 2014
90 2014 Prediction of a native ferroelectric metal A Filippetti, V Fiorentini, F Ricci, P Delugas, J Íñiguez
Nature communications 7 (1), 11211, 2016
87 2016 Appealing perspectives of hybrid lead–iodide perovskites as thermoelectric materials A Filippetti, C Caddeo, P Delugas, A Mattoni
The Journal of Physical Chemistry C 120 (50), 28472-28479, 2016
83 2016 Giant oscillating thermopower at oxide interfaces I Pallecchi, F Telesio, D Li, A Fête, S Gariglio, JM Triscone, A Filippetti, ...
Nature communications 6 (1), 6678, 2015
79 2015 Dielectric Properties of High- E Bonera, G Scarel, M Fanciulli, P Delugas, V Fiorentini
Physical review letters 94 (2), 027602, 2005
70 2005 Meta-screening and permanence of polar distortion in metallized ferroelectrics HJ Zhao, A Filippetti, C Escorihuela-Sayalero, P Delugas, E Canadell, ...
Physical Review B 97 (5), 054107, 2018
63 2018 Methylammonium fragmentation in amines as source of localized trap levels and the healing role of Cl in hybrid lead-iodide perovskites P Delugas, A Filippetti, A Mattoni
Physical Review B 92 (4), 045301, 2015
63 2015 Entropy-suppressed ferroelectricity in hybrid lead-iodide perovskites A Filippetti, P Delugas, MI Saba, A Mattoni
The journal of physical chemistry letters 6 (24), 4909-4915, 2015
62 2015 Thermopower in oxide heterostructures: The importance of being multiple-band conductors A Filippetti, P Delugas, MJ Verstraete, I Pallecchi, A Gadaleta, D Marré, ...
Physical Review B—Condensed Matter and Materials Physics 86 (19), 195301, 2012
60 2012 