Scientific interests
Ab-initio investigations of
- optical properties (DFT-IPA, TDDFT, GW)
- phonons and dynamical properties (DFPT)
... of Clusters, Surfaces, and Solids
- surface reconstructions of vicinal surfaces
- high-pressure phase transitions in silicon and germanium
Curriculum vitae
... my scientific CV you can find here!
... CV europass you can find here!
Selected publications
- Temperature and Dynamical
Effects on the High-Pressure Cubic-Diamond <-> beta-Tin Phase
transition in Si and Ge
K. Gaal-Nagy, A. Bauer, M. Schmitt, K. Karch, P. Pavone, and
D. Strauch
Phys. Stat. Sol. (b) 211
, 275 (1999).
- Ab initio study of the high-pressure phase transition from the
cubic-diamond to the beta-tin structure of Si
K. Gaal-Nagy, M. Schmitt, P. Pavone, and
D. Strauch
Comput. Mat. Science 22 , 49 (2001).
- Ab initio study of the enthalpy barriers of the high-pressure
phase transition from the
cubic-diamond to the beta-tin structure of silicon and germanium
K. Gaal-Nagy, A. Bauer, P. Pavone, and
D. Strauch
Comput. Mat. Science 30 , 1 (2004).
- Ab initio study of the Imma phase in Silicon
K. Gaal-Nagy and D. Strauch
Comput. Mat. Science 30 , 8 (2004).
- Ab initio study of the
beta-tin -> Imma -> sh phase
transitions in silicon and germanium
Katalin Gaal-Nagy, Pasquale Pavone and
Dieter Strauch
Phys. Rev. B 69, 134112 (2004).
- Druckinduzierte Phasenuebergaenge in Halbleitern mit
Ab-initio-Methoden
Katalin Gaal-Nagy
PhD tesis (2004), in german language
- Phonons in the beta-tin, Imma, and sh phases of Silicon
from ab initio calculations
Katalin Gaal-Nagy and Dieter Strauch
Phys. Rev. B 73 , 014117 (2006).
- Transition pressures and enthalpy barriers for the
cubic-diamond -> beta-tin transition in Si and Ge under
non-hydrostatic conditions
Katalin Gaal-Nagy and Dieter Strauch
Phys. Rev. B 73 , 134101 (2006).
- Ab-initio calculations of the optical properties of the
Si(113)3x2ADI surface
Katalin Gaal-Nagy and Giovanni Onida
Phys. Rev. B 75 , 155331 (2007).
- Dielectric function of the Si(113)3x2ADI surface from
ab-initio methods
Katalin Gaal-Nagy and Giovanni Onida
in Epioptics-9, edited by A. Cricenti, (World Scientific, Singapore), in press, see
cond-mat/0611121.
- First Principle Study of Silicon Nanocrystals: Structural and
Electronic Properties, Absorption, Emission and Doping
S. Ossicini, O. Bisi, E. Degoli, I. Marri, F. Iori,
E. Luppi, R. Magri, R. Poli, G. Cantele, D. Ninno,
F. Trani, M. Marsili, O. Pulci, M. Gatti,
K. Ga\'al-Nagy, A. Incze, G. Onida, and
V. Olevano
Jour. Nanoscience and Nanotechnology 10 , 1 (2007)
- Ab-initio calculation of phonon dispersion curves: accelerating q
point convergence
Katalin Gaal-Nagy
Phys. Rev. B 77 , 024309 (2008).