Publications

2020

Wahib Aggoune, Caterina Cocchi, Dmitrii Nabok, Karim Rezouali, Mohamed Belkhir, Claudia Draxl; Structural, electronic, and optical properties of periodic graphene/h-BN van der Waals heterostructures, Phys. Rev. Materials 4, 084001. 10.1103/PhysRevMaterials.4.084001

Jos\ Querales-Flores, Pablo Aguado-Puente, \DJor\dje c\fi, Jiang Cao, Piotr Chudzinski, Tchavdar Todorov, Myrta Gruning, Stephen Fahy, Ivana c\fi; Towards temperature-induced topological phase transition in SnTe: A first-principles study, Phys. Rev. B 101, 235206. 10.1103/PhysRevB.101.235206

Nicolas Tavernier, Gian Bendazzoli, Véronique Brumas, Stefano Evangelisti, J. Berger; Clifford Boundary Conditions: A Simple Direct-Sum Evaluation of Madelung Constants, The Journal of Physical Chemistry Letters 11, 7090-7095. 10.1021/acs.jpclett.0c01684

Norah Hoffmann, Lionel Lacombe, Angel Rubio, Neepa Maitra; Effect of many modes on self-polarization and photochemical suppression in cavities, The Journal of Chemical Physics 153, 104103. 10.1063/5.0012723

M. Vandelli, V. Harkov, E. Stepanov, J. Gukelberger, E. Kozik, A. Rubio, A. Lichtenstein; Dual boson diagrammatic Monte Carlo approach applied to the extended Hubbard model, Phys. Rev. B 102, 195109. 10.1103/PhysRevB.102.195109

Jaehong Jeong, Benjamin Lenz, Arsen Gukasov, Xavier Fabrèges, Andrew Sazonov, Vladimir Hutanu, Alex Louat, Dalila Bounoua, Cyril Martins, Silke Biermann, V\ Brouet, Yvan Sidis, Philippe Bourges; Magnetization Density Distribution of $\mathrmSr_2\mathrmIrO_4$: Deviation from a Local $j_\mathrmeff=1/2$ Picture, Phys. Rev. Lett. 125, 097202. 10.1103/PhysRevLett.125.097202

Nicolas Tancogne-Dejean, Angel Rubio; Parameter-free hybridlike functional based on an extended Hubbard model: $\mathrmDFT+U+V$, Phys. Rev. B 102, 155117. 10.1103/PhysRevB.102.155117

Pierluigi Cudazzo; First-principles description of the exciton-phonon interaction: A cumulant approach, Phys. Rev. B 102, 045136. 10.1103/PhysRevB.102.045136

Rajarshi Sinha-Roy, Jérôme Hurst, Giovanni Manfredi, Paul-Antoine Hervieux; Driving Orbital Magnetism in Metallic Nanoparticles through Circularly Polarized Light: A Real-Time TDDFT Study, ACS Photonics 7, 2429-2439. 10.1021/acsphotonics.0c00462

Nahual Sobrino, Stefan Kurth, David Jacob; Exchange-correlation potentials for multiorbital quantum dots subject to generic density-density interactions and Hund s rule coupling, Phys. Rev. B 102, 035159. 10.1103/PhysRevB.102.035159

Rodrigo Ferreira, Alejandro Paz, Duncan Mowbray, Jean-Yves Roulet, Richard Landers, Abner de Siervo; Supramolecular Ordering and Reactions of a Chlorophenyl Porphyrin on Ag(111), The Journal of Physical Chemistry C 124, 14220-14228. 10.1021/acs.jpcc.0c02953

Rajarshi Sinha-Roy, Jérôme Hurst, Giovanni Manfredi, Paul-Antoine Hervieux; Driving Orbital Magnetism in Metallic Nanoparticles through Circularly Polarized Light: A Real-Time TDDFT Study, ACS Photonics 7, 2429-2439. 10.1021/acsphotonics.0c00462

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

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

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

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

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

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

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

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