Crina Georgeta Ungureanu

Name Crina Georgeta Ungureanu
Work Groups Work Group 4 - Theory
Laboratory I3N
Organisation University of Aveiro
Areas of Research First principles atomistic methods to study electronic, structural, mechanical and thermo-elastic properties of materials. Testing of different approximations to the exchange-correlation functional within density functional theory: LDA, PBE, B3LYP, WC1LYP
Research Keywords Ab initio, Density Functional Theory, Crystals, Silicon, Nanoparticles, Electronic structure

Areas of Future Interest First principles methods to model defects in materials and nanostructures, as well as adsorbents and grafted functionals in surfaces and fullerenes.

  • “Thermodynamic properties of CaCO3 aragonite at high pressure: An ab initio quantum-mechanical calculation” Crina Georgeta Ungureanu, Roberto Cossio, Mauro Prencipe 2009, in press: European Journal of Mineralogy; October/November; v. 22; no. 5; p. 693-701.
  • “An Ab-initio assessment of thermo-elastic properties of CaCO3 polymorphs: Calcite case” Crina Georgeta Ungureanu, Roberto Cossio, Mauro Prencipe, Volume 37, June 2012, Pages 25–33.
  • Brief CV
    I carried out my PhD studies in Sciences and High Technology: Earth Sciences Mineralogy at the University of Turin, Italy, and my thesis was entitled "Ab initio modeling: Mechanical, Thermo - Elastic and Thermodynamic properties of Calcium Carbonates Polymorphs". My research activity has involves the study and application of quantum mechanical methods to solid-state problems. I acquired extensive experience in the use of the CRYSTAL package, a code developed by the Theoretical Chemistry Group of the University of Torino, together with the Computational Materials Science Group of the Daresbury Laboratory, and used it in the Study of crystalline materials and their related properties as mechanical, structural and thermo-elastic, in particular with regard to minerals, especially Calcium Carbonate Polymorphs [1, 2]. During my PhD, I also investigated several exchange-correlation functional methods (LDA, PBE, PBE sol, B3LYP, B3PW, PBE0 and WC1LYP).
    More recently, I have been hired by the University of Aveiro to look at the unzipping process of carbon nanotubes. These activities are being carried out by using the density functional packages CRYSTAL and AIMPRO, in collaboration with Prof. Vitor Torres and Dr. Luís Almeida.