33 citations · 153 across the 11 of their papers we have counts for
8 papers · 1 filter
Structure and stability of the Si(331)-(12x1) surface reconstruction
Corsin Battaglia, Katalin Gaal-Nagy, Giovanni Onida +1
We recently proposed a new structural model for the Si(331)-(12x1) surface reconstruction containing silicon pentamers as elementary structural building blocks. Using first-princip…
Ab-initio calculation of the vibrational modes of SiH4, H2SiO, Si10H16, and Si10H14O
Katalin Gaal-Nagy, Giulia Canevari, Giovanni Onida
We have studied the normal modes of hydrogenated and oxidized silicon nanocrystals, namely SiH4 (silan), H2SiO (silanon), Si10H16 and Si10H14O. The small clusters (SiH4 and H2SiO)…
Ab-initio calculation of phonon dispersion curves: accelerating q point convergence
Katalin Gaal-Nagy, Dieter Strauch
We present a scheme for the improved description of the long-range interatomic force constants in a more accurate way than the procedure which is commonly used within plane-wave ba…
Ab-initio calculations of the optical properties of the Si(113)3x2ADI surface
Katalin Gaal-Nagy, Giovanni Onida
We investigated the stable silicon (113) surface with a 3x2ADI reconstruction by ab-initio methods. The ground state properties have been obtained using the density-functional theo…
Dielectric function of the Si(113)3x2ADI surface from ab-initio methods
Katalin Gaal-Nagy, Giovanni Onida
We have investigated the imaginary part of the dielectric function Im(epsilon) of the (113) 3x2 ADI reconstructed surface of silicon. The calculations have been performed for a per…
Transition pressures and enthalpy barriers for the cd->beta-tin transition in Si and Ge under non-hydrostatic conditions
Katalin Gaal-Nagy, Dieter Strauch
We present an ab-initio study of the phase transition cd->beta-tin in Si and Ge under hydrostatic and non-hydrostatic pressure. For this purpose we have developed a new method to c…
Phonons in the beta-tin, Imma, and sh phases of Silicon from ab initio calculations
Katalin Gaal-Nagy, Dieter Strauch
We present a new interpretation of measured Raman frequencies of a high-pressure structure of Silicon which was assigned previously to the beta-tin phase. Our results show that the…
Ab initio study of the beta$-tin->Imma->sh phase transitions in silicon and germanium
Katalin Gaal-Nagy, Pasquale Pavone, Dieter Strauch
We have investigated the structural sequence of the high-pressure phases of silicon and germanium. We have focussed on the cd->beta-tin->Imma->sh phase transitions. We have used th…