76 citations · 182 across the 4 of their papers we have counts for
4 papers
{\it Ab initio} NMR chemical shifts and quadrupolar parameters for phases and their precursors
Ary R. Ferreira, Emine Küçükbenli, Alexandre A. Leitão +1
The Gauge-Including Projector Augmented Wave (GIPAW) method, within the Density Functional Theory (DFT) Generalized Gradient Approximation (GGA) framework, is applied to compute so…
Role of defects in the electronic properties of amorphous/crystalline Si interface
Maria Peressi, Luciano Colombo, Stefano de Gironcoli
The mechanism determining the band alignment of the amorphous/crystalline Si heterostructures is addressed with direct atomistic simulations of the interface performed using a hier…
The reconstruction of Rh(001) upon oxygen adsorption
Dario Alfe`, Stefano de Gironcoli, Stefano Baroni
We report on a first-principles study of the structure of O/Rh(001) at half a monolayer of oxygen coverage, performed using density-functional theory. We find that oxygen atoms sit…
Phonon softening and superconductivity in tellurium under pressure
Francesco Mauri, Oleg Zakharov, Stefano de Gironcoli +2
The phonon dispersion and the electron-phonon interaction for the -Po and the bcc high pressure phases of tellurium are computed with density-functional perturbation theory. Our…