Category: 2011

Density functional theory study of La2Ce2O7: disordered fluorite vs pyrochlore structure

Authors: Danny E. P. Vanpoucke, Patrick Bultinck, Stefaan Cottenier, Veronique Van Speybroeck and Isabel Van Driessche,
Journal: Phys. Rev. B 84, 054110 (2011)
doi: 10.1103/PhysRevB.84.054110
IF(2011): 3.691
export: bibtex
pdf: <Phys.Rev.B.> <arXiv>


The crystal structure of lanthanum cerium oxide (La2Ce2O7) is investigated using ab initio density functional theory calculations. The relative stability of fluorite- and pyrochlore-like structures is studied through comparison of their formation energies. These formation energies show the pyrochlore structure to be favored over the fluorite structure, apparently contradicting the conclusions based on experimental neutron and x-ray diffraction (XRD).
By calculating and comparing XRD spectra for a set of differently ordered and random structures, we show that the pyrochlore structure is consistent with diffraction experiments. For these reasons, we suggest the pyrochlore structure as the ground-state crystal structure for La2Ce2O7.

Pt Nanowires on Ge(001): Sheep in Wolf’s Clothing?

Authors: Danny E. P. Vanpoucke
Journal: Belgian Physical Society Magazine 3, 11-16 (2011)
(Featured Article for the BΦ)
pdf: <local>


The deposition of small amounts of platinum on a germanium (001) surface gives rise to the formation of monatomic nanowires. These nanowires are defect–and kink-free and their length is only limited by the underlying terrace, to which they are uniquely connected. Using ab initio calculations and simulated scanning tunneling microscopy (STM) images we model these nanowires, and show them to consist of germanium atoms, in contrast to earlier proposed models.