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- Zbigniew Lodziana
- Physical review letters
- 2007

We report density functional studies of the (001) surface of magnetite that account for local Coulomb interactions. Iron cations in the surface layers exhibit charge and t2g orbital ordering that is coupled with the lattice strains. Orbital ordering is present for various surface stoichiometries and causes opening of the band gap Eg approximately 0.3 eV at… (More)

- Georgios D. Barmparis, Zbigniew Lodziana, Núria López, Ioannis N. Remediakis
- Beilstein journal of nanotechnology
- 2015

BACKGROUND
The majority of complex and advanced materials contain nanoparticles. The properties of these materials depend crucially on the size and shape of these nanoparticles. Wulff construction offers a simple method of predicting the equilibrium shape of nanoparticles given the surface energies of the material.
RESULTS
We review the mathematical… (More)

- A-M Racu, J Schoenes, Zbigniew Lodziana, Andreas Borgschulte, Andreas Züttel
- The journal of physical chemistry. A
- 2008

We have performed micro Raman measurements on LiBH4 and LiBD4 powders for temperatures between 5 and 300 K. At the lowest temperature, the peak energies agree very well with the results of a calculation within the density functional theory for the orthorhombic structure. The spectra are dominated by three separated bands: the external modes, the internal… (More)

- Johannes Voss, Jens S. Hummelshøj, Zbigniew Lodziana, Tejs Vegge
- Journal of physics. Condensed matter : an…
- 2009

We present the first comprehensive comparison between free energies, based on a phonon dispersion calculation within density functional theory, of theoretically predicted structures and the experimentally proposed α (P6(1)) and β (Fddd) phases of the promising hydrogen storage material Mg(BH(4))(2). The recently proposed low-density [Formula: see text]… (More)

- Yuriy Natanzon, Zbigniew Lodziana
- Computer Science
- 2008

- Zbigniew Lodziana, Andreas Züttel, Piotr M Zieliński
- Journal of physics. Condensed matter : an…
- 2008

We report combined density functional studies and thermodynamic considerations on Ti-related and native defects in lithium borohydride and sodium alanate. Ti atoms introduced into the bulk of LiBH(4) are thermodynamically unfavorable for all their oxidation states, while high oxidation states of Ti(n+) cations may become thermodynamically stable in the bulk… (More)

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