378 citations · 379 across the 3 of their papers we have counts for
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Hybrid exchange-correlation functional for accurate prediction of the electronic and structural properties of ferroelectric oxides
D. I. Bilc, R. Orlando, R. Shaltaf +3
Using a linear combination of atomic orbitals approach, we report a systematic comparison of various Density Functional Theory (DFT) and hybrid exchange-correlation functionals for…
New ultrasmall iron-oxide nanoparticles with high magnetisation as potential T1-MRI contrast agents for Molecular Imaging
Elena Taboada, Elisenda Rodriguez, Anna Roig +3
Here we report on the synthesis of very small gamma-Fe2O3 nanoparticles (5 nm) presenting very narrow particle size distribution and exceptionally high saturation magnetisation. Th…
First-principles calculation of the band offset at BaO/BaTiO and SrO/SrTiO interfaces
Javier Junquera, Magali Zimmer, Pablo Ordejon +1
We report first-principles density-functional pseudopotential calculations on the atomic structures, electronic properties, and band offsets of BaO/BaTiO and SrO/SrTiO nano…