267 citations · 1.5k across the 43 of their papers we have counts for
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Quantum size effects of Pb overlayers at high coverages
A. Ayuela, E. Ogando, N. Zabala
We have studied Pb thin films as a function of the thickness up to 60 monolayers (MLs) using ab initio first principles and model calculations. Magic heights corresponding to a mod…
Restored quantum size effects of Pb overlayers at high coverages
A. Ayuela, E. Ogando, N. Zabala
Abnormally large stability of Pb nanostructures grown on metallic or semiconductor substrates has been observed even for heights of about 30 monolayers. Using both density-function…
Magneto-optical Properties of Reduced Titania Probed by First-principles Calculations: Polarons
C. Echeverria-Arrondo, H. Raebiger, J. Perez-Conde +2
The magneto-optical properties of titanium dioxide systems are related to the presence of impurity states in the band gap due to oxygen vacancies. To understand about the interplay…
Out-of-plane magnetic anisotropy in bulk ilmenite
M. Arruabarrena, A. Leonardo, M. Rodriguez-Vega +2
Structural, electronic and magnetic properties of bulk ilmenite CoTiO are analyzed in the framework of density functional theory (DFT), using the generalized gradient approxima…
Out-of-plane Enhanced Magnetic Anisotropy Energy in NiBz molecule
Tomás Alonso-Lanza, Jhon W. González, Faustino Aguilera-Granja +1
Organometallic complexes formed by transition metals clusters and benzene molecules have already been synthesized, and in selected cases display magnetic properties controlled by e…
Stacking change in MoS bilayers induced by interstitial Mo impurities
Natalia Cortés, L. Rosales, P. A. Orellana +2
We use a theoretical approach to reveal the electronic and structural properties of molybdenum impurities between MoS bilayers. We find that interstitial Mo impurities are ab…