33 citations · 88 across the 5 of their papers we have counts for
5 papers
Maximally-localized Wannier Functions in Antiferromagnetic MnO within the FLAPW Formalism
Michel Posternak, Alfonso Baldereschi, Sandro Massidda +1
We have calculated the maximally-localized Wannier functions of MnO in its antiferromagnetic (AFM) rhombohedral unit cell, which contains two formula units. Electron Bloch function…
Wannier-functions characterization of floating bonds in a-Si
M. Fornari, N. Marzari, M. Peressi +1
We investigate the electronic structure of over-coordinated defects in amorphous silicon via density-functional total-energy calculations, with the aim of understanding the relatio…
Floating bonds and gap states in a-Si and a-Si:H from first principles calculations
M. Fornari, M. Peressi, S. de Gironcoli +1
We study in detail by means of ab-initio pseudopotential calculations the electronic structure of five-fold coordinated (T_5) defects in a-Si and a-Si:H, also during their formatio…
Coordination defects in a-Si and a-Si:H : a characterization from first principles calculations
M. Peressi, M. Fornari, S. de Gironcoli +2
We study by means of first-principles pseudopotential method the coordination defects in a-Si and a-Si:H, also in their formation and their evolution upon hydrogen interaction. An…
Non-Nominal Value of the Dynamical Effective Charge in Alkaline-Earth Oxides
M. Posternak, A. Baldereschi, H. Krakauer +1
We calculate ab-initio the electronic states and the Born dynamical charge Z* of the alkaline-earth oxides in the local-density approximation. We investigate the trend of increasin…