First principles analysis of the CDW instability of single-layer 1T-TiSe2 and its evolution with charge carrier density
First principles analysis of the CDW instability of single-layer 1T-TiSe2 and its evolution with charge carrier density
B. Guster, E. Canadell, M. Pruneda, P. Ordejón
2D MATERIALS, 2018, 5, 025024. 10.1088/2053-1583/aab568
Real-time dynamics of Auger wavepackets and decays in ultrafast charge migration processes
Real-time dynamics of Auger wavepackets and decays in ultrafast charge migration processes
F. Covito, E. Perfetto, A. Rubio, G. Stefanucci
Physical Review A, 2018, 97, 061401(R). 10.1103/PhysRevA.97.061401
Molecular junctions and molecular motors: Including Coulomb repulsion in electronic friction using nonequilibrium Green’s functions
Molecular junctions and molecular motors: Including Coulomb repulsion in electronic friction using nonequilibrium Green’s functions
M. Hopjan, G. Stefanucci, E. Perfetto, C. Verdozzi
Physical Review B, 2018, 98, 041405(R). 10.1103/PhysRevB.98.041405
Charge Separation in Donor–C60 Complexes with Real-Time Green Functions: The Importance of Nonlocal Correlations
Charge Separation in Donor–C60 Complexes with Real-Time Green Functions: The Importance of Nonlocal Correlations
E. Viñas Boström, A. Mikkelsen, C. Verdozzi, E. Perfetto, G. Stefanucci
Nano Letters, 2018, 18 (2), pp 785–792. 10.1021/acs.nanolett.7b03995
Bright Electroluminescence from Single Graphene Nanoribbon Junctions
Bright Electroluminescence from Single Graphene Nanoribbon Junctions
M. C. Chong, N. Afshar-Imani, F. Scheurer, C. Cardoso, A. Ferretti, D. Prezzi, G. Schull
Nano Letters, 2018, 18 (1), pp 175–181. 10.1021/acs.nanolett.7b03797
Prediction of a Large-Gap and Switchable Kane-Mele Quantum Spin Hall Insulator.
Prediction of a Large-Gap and Switchable Kane-Mele Quantum Spin Hall Insulator.
A. Marrazzo, M. Gibertini, D. Campi, N. Mounet, N. Marzari
Physical Review Letters, 2018, 120, 117701 10.1103/PhysRevLett.120.117701
Two-dimensional materials from high-throughput computational exfoliation of experimentally known compounds
Two-dimensional materials from high-throughput computational exfoliation of experimentally known compounds
N. Mounet, M. Gibertini, P. Schwaller, D. Campi, A. Merkys, A. Marrazzo, T. Sohier, I. E. Castelli, A. Cepellotti, G. Pizzi, N. Marzari
Nature Nanotechnology, 2018, 13, 246–252. 10.1038/s41565-017-0035-5
Breathing bands due to molecular order in CH3NH3PbI3
Breathing bands due to molecular order in CH3NH3PbI3
M. Wierzbowska, J. J. Meléndez, D. Varsano
Computational Materials Science, 2018, 142, 361-371. 10.1016/j.commatsci.2017.10.039
Optical and electronic properties of 2H−MoS2 under pressure: Revealing the spin-polarized nature of bulk electronic bands
Optical and electronic properties of 2H−MoS2 under pressure: Revealing the spin-polarized nature of bulk electronic bands
M. Brotons-Gisbert, A. Segura, R. Robles, E. Canadell, P. Ordejón, J. F. Sánchez-Royo
Physical Review Materials, 2018, 2, 054602 10.1103/PhysRevMaterials.2.054602
Linear scaling DFT calculations for large tungsten systems using an optimized local basis.
Linear scaling DFT calculations for large tungsten systems using an optimized local basis.
S. Mohr, M. Eixarch, M. Amsler, M. J. Mantsinen, L. Genovese
Nuclear Materials and Energy, 2018. 10.1016/j.nme.2018.01.002