57 citations · 57 across the 1 of their papers we have counts for
3 papers
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…
Magnetic response of carbon nanotubes from ab initio calculations
Miguel A. L. Marques, Mayeul d'Avezac, Francesco Mauri
We present {\it ab initio} calculations of the magnetic susceptibility and of the C chemical shift for carbon nanotubes, both isolated and in bundles. These calculations are…
Density functional theory description of hole-trapping in SiO: a successful self-interaction-corrected approach
Mayeul d'Avezac, Matteo Calandra, Francesco Mauri
We present a self-interaction-corrected (SIC) density-functional-theory (DFT) approach for the description of systems with an unpaired electron or hole such as spin 1/2 defect-cent…