254 citations · 932 across the 11 of their papers we have counts for
4 papers · 1 filter
Polaronic hole-trapping in doped
C. Franchini, G. Kresse, R. Podloucky
The present {\em ab initio} study shows that in BaBiO, Bi sites can trap two holes from the valence band to form Bi cations. The trapping is accompanied by large…
{Spin polarization tuning in MnFeGe
A. Stroppa, G. Kresse, A. Continenza
Experimentally, the intermetallic compound MnFeGe has been recently shown to exhibit enhanced magnetic properties and spin polarization compared to the MnGe…
The shortcomings of semi-local and hybrid functionals: what we can learn from surface science studies
A. Stroppa, G. Kresse
A study of the adsorption of CO on late 4d and transition metal (111) surfaces (Ru, Rh, Pd, Ag, Os, Ir, and Pt) considering atop and hollow site adsorption is presented. The a…
Structural, vibrational and quasiparticle properties of the Peierls semiconductor : a hybrid functional and self-consistent GW+vertex-corrections study
C. Franchini, A. Sanna, M. Marsman +1
is characterized by a charge disproportionation with half of the Bi atoms possessing a valence 3+ and half a valence 5+. Because of selfinteraction errors, local and…