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Vibrational Recognition of Adsorption Sites for Carbon Monoxide on Platinum and Platinum-Ruthenium Surfaces
Ismaila Dabo, Andrzej Wieckowski, Nicola Marzari
We have studied the vibrational properties of CO adsorbed on platinum and platinum-ruthenium surfaces using density-functional perturbation theory within the Perdew-Burke-Ernzerhof…
Bulk Aluminum at High Pressure: A First-Principles Study
Michael J. Tambe, Nicola Bonini, Nicola Marzari
The behavior of metals at high pressure is of great importance to the fields of shock physics, geophysics, astrophysics, and nuclear materials. In order to further understand the p…
Electrostatics in Periodic Boundary Conditions and Real-space Corrections
Ismaila Dabo, Boris Kozinsky, Nicholas E. Singh-Miller +1
We address periodic-image errors arising from the use of periodic boundary conditions to describe systems that do not exhibit full three-dimensional periodicity. The difference bet…
A converse approach to the calculation of NMR shielding tensors
T. Thonhauser, D. Ceresoli, Arash A. Mostofi +3
We introduce an alternative approach to the first-principles calculation of NMR shielding tensors. These are obtained from the derivative of the orbital magnetization with respect…
Phonon anharmonicities in graphite and graphene
Nicola Bonini, Michele Lazzeri, Nicola Marzari +1
We determine from first-principles the finite-temperature properties--linewidths, line shifts, and lifetimes--of the key vibrational modes that dominate inelastic losses in graphit…
Spin and orbital magnetic response in metals: susceptibility and NMR shifts
Mayeul d'Avezac, Nicola Marzari, Francesco Mauri
A DFT-based method is presented which allows the computation of all-electron NMR shifts of metallic compounds with periodic boundary conditions. NMR shifts in metals measure two co…