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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…
Two-dimensional manganese oxide nanolayers on Pd(100): Surface phase diagram
F. Li, G. Parteder, F. Allegretti +4
Two-dimensional manganese oxide layers have been grown on Pd(100) and have been characterized by scanning tunnelling microscopy (STM), low-energy electron diffraction (LEED) and X-…
Structural and vibrational properties of two-dimensional nanolayers on Pd(100)
C. Franchini, R. Podloucky, F. Allegretti +4
Using different experimental techniques combined with density functional based theoretical methods we have explored the formation of interface-stabilized manganese oxide structures…
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…