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Lorenzo Paulatto
Lorenzo Paulatto
IdR @ IMPMC -- CNRS & Sorbonne Université (former Pierre et Marie Curie Paris 6)
Adresse e-mail validée de sorbonne-universite.fr
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QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials
P Giannozzi, S Baroni, N Bonini, M Calandra, R Car, C Cavazzoni, ...
Journal of physics: Condensed matter 21 (39), 395502, 2009
266152009
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
58852017
Reproducibility in density functional theory calculations of solids
K Lejaeghere, G Bihlmayer, T Björkman, P Blaha, S Blügel, V Blum, ...
Science 351, 6280, 2016
1299*2016
Wannier90 as a community code: new features and applications
G Pizzi, V Vitale, R Arita, S Blügel, F Freimuth, G Géranton, M Gibertini, ...
Journal of Physics: Condensed Matter 32 (16), 165902, 2020
10272020
Thermal conductivity of graphene and graphite: collective excitations and mean free paths
G Fugallo, A Cepellotti, L Paulatto, M Lazzeri, N Marzari, F Mauri
Nano letters 14 (11), 6109-6114, 2014
5642014
Phonon hydrodynamics in two-dimensional materials
A Cepellotti, G Fugallo, L Paulatto, M Lazzeri, F Mauri, N Marzari
Nature communications 6 (1), 6400, 2015
4892015
Ab initio variational approach for evaluating lattice thermal conductivity
G Fugallo, M Lazzeri, L Paulatto, F Mauri
Physical Review B 88 (4), 045430, 2013
2832013
Anharmonic properties from a generalized third-order ab initio approach: Theory and applications to graphite and graphene
L Paulatto, F Mauri, M Lazzeri
Physical Review B 87 (21), 214303, 2013
2432013
Second-order structural phase transitions, free energy curvature, and temperature-dependent anharmonic phonons in the self-consistent harmonic approximation: Theory and …
R Bianco, I Errea, L Paulatto, M Calandra, F Mauri
Physical Review B 96 (1), 014111, 2017
1322017
First-principles calculation of lattice thermal conductivity in crystalline phase change materials: GeTe, , and
D Campi, L Paulatto, G Fugallo, F Mauri, M Bernasconi
Physical Review B 95 (2), 024311, 2017
1032017
Phonon collapse and second-order phase transition in thermoelectric SnSe
U Aseginolaza, R Bianco, L Monacelli, L Paulatto, M Calandra, F Mauri, ...
Physical review letters 122 (7), 075901, 2019
1012019
First-principles calculations of phonon frequencies, lifetimes, and spectral functions from weak to strong anharmonicity: The example of palladium hydrides
L Paulatto, I Errea, M Calandra, F Mauri
Physical Review B 91 (5), 054304, 2015
992015
Strong anharmonicity in the phonon spectra of PbTe and SnTe from first principles
GAS Ribeiro, L Paulatto, R Bianco, I Errea, F Mauri, M Calandra
Physical Review B 97 (1), 014306, 2018
762018
Strong electric fields at a prototypical oxide/water interface probed by ab initio molecular dynamics: MgO (001)
S Laporte, F Finocchi, L Paulatto, M Blanchard, E Balan, F Guyot, ...
Physical Chemistry Chemical Physics 17 (31), 20382-20390, 2015
432015
Strong anharmonicity and high thermoelectric efficiency in high-temperature SnS from first principles
U Aseginolaza, R Bianco, L Monacelli, L Paulatto, M Calandra, F Mauri, ...
Physical Review B 100 (21), 214307, 2019
362019
Pressure-induced phase transitions in germanium telluride: Raman signatures of anharmonicity and oxidation
A Pawbake, C Bellin, L Paulatto, K Béneut, J Biscaras, C Narayana, ...
Physical Review Letters 122 (14), 145701, 2019
292019
Hydrodynamic heat transport regime in bismuth: a theoretical viewpoint
M Markov, J Sjakste, G Barbarino, G Fugallo, L Paulatto, M Lazzeri, ...
Physical Review Letters 120 (7), 075901, 2018
242018
X-ray magnetic and natural circular dichroism from first principles: Calculation of - and -edge spectra
N Bouldi, NJ Vollmers, CG Delpy-Laplanche, Y Joly, A Juhin, P Sainctavit, ...
Physical Review B 96 (8), 085123, 2017
232017
Temperature dependence of X-ray absorption and nuclear magnetic resonance spectra: probing quantum vibrations of light elements in oxides
R Nemausat, C Gervais, C Brouder, N Trcera, A Bordage, ...
Physical Chemistry Chemical Physics 19 (8), 6246-6256, 2017
222017
Understanding the Photomagnetic behavior in copper octacyanomolybdates
O Bunau, MA Arrio, P Sainctavit, L Paulatto, M Calandra, A Juhin, ...
The Journal of Physical Chemistry A 116 (34), 8678-8683, 2012
222012
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