Publications

2020

L. Dong, L. Zhang, Y. Jia, B. Shao, W. Lü, S. Zhao, H. You; Site Occupation and Luminescence of Novel Orange-Red Ca3M2Ge3O12:Mn2+,Mn4+ (M = Al, Ga) Phosphors, ACS Sustainable Chemistry and Engineering 8, 3357-3366. 10.1021/acssuschemeng.9b07281
A.H. Romero, D.C. Allan, B. Amadon, G. Antonius, T. Applencourt, L. Baguet, J. Bieder, F. Bottin, J. Bouchet, E. Bousquet, F. Bruneval, G. Brunin, D. Caliste, M. Cote, J. Denier, C. Dreyer, P. Ghosez, M. Giantomassi, Y. Gillet, O. Gingras, D.R. Hamann, G. Hautier, F. Jollet, G. Jomard, A. Martin, H.P.C. Miranda, F. Naccarato, G. Petretto, N.A. Pike, V. Planes, S. Prokhorenko, T. Rangel, F. Ricci, G.-M. Rignanese, M. Royo, M. Stengel, M. Torrent, M.J. van Setten, B. Van Troeye, M.J. Verstraete, J. Wiktor, J.W. Zwanziger, X. Gonze; ABINIT: Overview and focus on selected capabilities, Journal of Chemical Physics 152, 124102. 10.1063/1.5144261
F. Ghasemi, R. Frisenda, E. Flores, N. Papadopoulos, R. Biele, D.P. de Lara, H.S.J. van der Zant, K. Watanabe, T. Taniguchi, R. D’Agosta, J.R. Ares, C. Sánchez, I.J. Ferrer, A. Castellanos-Gomez; Tunable Photodetectors via In Situ Thermal Conversion of TiS3 to TiO2, Nanomaterials 10, 711. 10.3390/nano10040711
P. Borlido, J. Doumont, F. Tran, M.A.L. Marques, S. Botti; Validation of Pseudopotential Calculations for the Electronic Band Gap of Solids, Journal of Chemical Theory and Computation 16, 3620-3627. 10.1021/acs.jctc.0c00214
Y. Jia, S. Poncé, A. Miglio, M. Mikami, X. Gonze; Design rule for the emission linewidth of Eu2+-activated phosphors, Journal of Luminescence 224, 117258. 10.1016/j.jlumin.2020.117258
P. Borlido, J. Schmidt, A.W. Huran, F. Tran, M.A.L. Marques, S. Botti; Exchange-correlation functionals for band gaps of solids: benchmark, reparametrization and machine learning, npj Computational Materials 6, 96. 10.1038/s41524-020-00360-0
G. Fratesi, Simona Achilli, A. Ugolotti, A. Lodesani, A. Picone, A. Brambilla, L. Floreano, A. Calloni, G. Bussetti; Nontrivial central-atom dependence in the adsorption of M-TPP molecules (M = Co, Ni, Zn) on Fe(001)-p(1×1)O, Applied Surface Science 530, 147085. 10.1016/j.apsusc.2020.147085
O.A. Paredes-Mellone, J. Koskelo, S.A. Ceppi, G.E. Stutz; Dynamic Structure Factor and Dielectric Function of Valence Electrons in Lithium Hydride: An Inelastic X-Ray Scattering Study at Finite Momentum Transfer, Physica Status Solidi (B) Basic Research 257, 1900780. 10.1002/pssb.201900780
P. Borlido, A.W. Huran, M.A.L. Marques, S. Botti; Novel two-dimensional silicon-carbon binaries by crystal structure prediction, Physical Chemistry Chemical Physics 22, 8442-8449. 10.1039/c9cp06942a
V. Kumar, D. Di Stefano, G.-M. Rignanese, X. Gonze; Li diffusion in Si and LiSi: Nuclear quantum effects and anharmonicity, Journal of Chemical Physics 152, 244101. 10.1063/5.0007648
J. Wingert, A. Singer, S.K.K. Patel, R. Kukreja, M.J. Verstraete, A.H. Romero, V. Uhlíř, S. Festersen, D. Zhu, J.M. Glownia, H.T. Lemke, S. Nelson, M. Kozina, K. Rossnagel, B.M. Murphy, O.M. Magnussen, E.E. Fullerton, O.G. Shpyrko; Direct time-domain determination of electron-phonon coupling strengths in chromium, Physical Review B 102, 041101. 10.1103/PhysRevB.102.041101
T. Rangel, M. Del Ben, D. Varsano, G. Antonius, F. Bruneval, F.H. da Jornada, M.J. van Setten, O.K. Orhan, D.D. Regan, A. Canning, A. Ferretti, A. Marini, G.-M. Rignanese, J. Deslippe, S.G. Louie, J.B. Neaton; Reproducibility in G0W0 calculations for solids, Computer Physics Communications 255, 107242. 10.1016/j.cpc.2020.107242
L. Dong, L. Zhang, Y. Jia, B. Shao, W. Lü, S. Zhao, H. You; Enhancing Luminescence and Controlling the Mn Valence State of Gd3Ga5-x-Alx-y+O12: YMn Phosphors by the Design of the Garnet Structure, ACS Applied Materials and Interfaces 12, 7334-7344. 10.1021/acsami.9b20915
X. Gonze, B. Amadon, G. Antonius, F. Arnardi, L. Baguet, J.-M. Beuken, J. Bieder, F. Bottin, J. Bouchet, E. Bousquet, N. Brouwer, F. Bruneval, G. Brunin, T. Cavignac, J.-B. Charraud, W. Chen, M. Cote, S. Cottenier, J. Denier, G. Geneste, P. Ghosez, M. Giantomassi, Y. Gillet, O. Gingras, D.R. Hamann, G. Hautier, X. He, N. Helbig, N. Holzwarth, Y. Jia, F. Jollet, W. Lafargue-Dit-Hauret, K. Lejaeghere, M.A.L. Marques, A. Martin, C. Martins, H.P.C. Miranda, F. Naccarato, K. Persson, G. Petretto, V. Planes, Y. Pouillon, S. Prokhorenko, F. Ricci, G.-M. Rignanese, A.H. Romero, M.M. Schmitt, M. Torrent, M.J. van Setten, B. Van Troeye, M.J. Verstraete, G. Zérah, J.W. Zwanziger; The ABINITproject: Impact, environment and recent developments, Computer Physics Communications 248, 107042. 10.1016/j.cpc.2019.107042
S. Cavo, J.A. Berger, P. Romaniello; Accurate optical spectra of solids from pure time-dependent density functional theory, Physical Review B 101, 115109. 10.1103/PhysRevB.101.115109
I. Ronneberger, Z. Zanolli, M. Wuttig, R. Mazzarello; Changes of Structure and Bonding with Thickness in Chalcogenide Thin Films, Advanced Materials 32, 2001033. 10.1002/adma.202001033
M.J.P. Hodgson, J. Wetherell; Accurate real-time evolution of electron densities and ground-state properties from generalized Kohn-Sham theory, Physical Review A 101, 032502. 10.1103/PhysRevA.101.032502
M.T. Entwistle, R.W. Godby; Exact nonadiabatic part of the Kohn-Sham potential and its fluidic approximation, Physical Review Materials 4, 035002. 10.1103/PhysRevMaterials.4.035002
C. Giorgetti, I. Iagupov, V. Véniard; Electron energy loss spectroscopy of thin slabs with supercell calculations, Physical Review B 101, 035431. 10.1103/PhysRevB.101.035431
A. Droghetti; Oxygen doping and polaron magnetic coupling in Alq3 films, Journal of Magnetism and Magnetic Materials 502, 166578. 10.1016/j.jmmm.2020.166578

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