Clean Os(0001) electronic surface states: A first-principle fully relativistic investigation

A. Urru, A. Dal Corso

Surface Science, 2018, 671, pp 17-26. DOI: 10.1016/j.susc.2018.01.006

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 DOI: 10.1103/PhysRevMaterials.2.054602

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. DOI: 10.1021/acs.nanolett.7b03797

Breathing bands due to molecular order in CH3NH3PbI3

M. Wierzbowska, J. J. Meléndez, D. Varsano

Computational Materials Science, 2018, 142, 361-371. DOI: 10.1016/j.commatsci.2017.10.039

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. DOI: 10.1038/s41565-017-0035-5

The PSML format and library for norm-conserving pseudopotential data curation and interoperability

A. García, M. J. Verstraete, Y. Pouillon, J. Junquera

Computer Physics Communications, 2018, 227, pp 51-71. DOI: 10.1016/j.cpc.2018.02.011

An ab-initio approach to describe coherent and non-coherent exciton dynamics

D. Sangalli, E. Perfetto, G. Stefanucci, A. Marini

European Physical Journal B, 2018, 91, 172. DOI: 10.1140/epjb/e2018-90126-5

Ferromagnetic and Antiferromagnetic Coupling of Spin Molecular Interfaces with High Thermal Stability

G. Avvisati, P. Mondelli, P. Gargiani, C. Cardoso, D. Varsano, A. Ferretti, M.G. Betti

Nano Letters, 2018, 18, pp 2268-2273. DOI: 10.1021/acs.nanolett.7b04836

Koopmans-compliant functionals for extended system: band gaps of semiconductors and insulators

N.-L. Nguyen, N. Colonna, A. Ferretti, N. Marzari

Physical Review X, 2018, 8, 2, 021051. DOI: 10.1103/PhysRevX.8.021051

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 DOI: 10.1103/PhysRevLett.120.117701