3 papers
cond-mat.mtrl-sci2008
MgAl2O4:Cr3+ and emerald display a different colour but the local symmetry is the same: Microscopic origin
J. M. Garcia-Lastra, M. T. Barriuso, J. A. Aramburu +1
The difference in colour between emerald (Be3Si6Al2O18:Cr3+, green) and the Cr3+-doped spinel MgAl2O4 (red) is striking, considering that in both systems colour is due to CrO69- co…
physics.chem-ph2008
Orbital-free effective embedding potential at nuclear cusp
Juan Maria Garcia Lastra, Jakub W. Kaminski, Tomasz A. Wesolowski
A new approach to approximate the kinetic-energy-functional dependent component () of the effective potential in one-electron equations for orbitals embedded…
cond-mat.mes-hall2008
Site-selective conductance of sidewall functionalized carbon nanotubes
Juan Maria Garcia-Lastra, Kristian S. Thygesen, Mikkel Strange +1
We use DFT to study the effect of molecular adsorbates on the conductance of metallic carbon nanotubes. The five molecules considered (NO2, NH2, H, COOH, OH) lead to similar scatte…