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Electron localization in the insulating state: Application to crystalline semiconductors
We measure electron localization in different materials by means of a ``localization tensor'', based on Berry phases and related quantities. We analyze its properties, and we actually compute such
First-Principle Study of Hydroxyl Functional Groups on Pristine, Defected Graphene, and Graphene Epoxide
Oxygen-containing functional groups can be present in considerable amount intentionally or unintentionally on graphene, and a complete reduction of graphene oxide is difficult to achieve. To address
Band engineering at interfaces : Theory and numerical experiments
This review presents a theoretical approach to the band-line-up problem and discusses its application to prototypical systems, with emphasis on ab initio computations and on theoretical models derived from first-principles numerical experiments.
Atomic Scale Identification of Coexisting Graphene Structures on Ni(111).
This work provides a full characterization of the different chemisorbed configurations of epitaxial graphene coexisting on the Ni(111) single crystal surface, unambiguously distinguishing these configurations in high-resolution STM images and characterizing the transitions between adjacent domains.
Interaction of carbon dioxide with Ni(110): a combined experimental and theoretical study
We present a combined experimental and theoretical study of the CO2 interaction with the Ni(110) surface. Photoelectron spectroscopy, temperature-programmed desorption, and high-resolution electron
Trapping of Charged Gold Adatoms by Dimethyl Sulfoxide on a Gold Surface.
DMSO molecules form complexes made by up to four molecules arranged with adjacent oxygen terminations that suggest a motif for anchoring organic adlayers of polar molecules on metal substrates and also provide nanoscale insight into the interaction of DMSO with gold.
On the concentration of large deviations for fat tailed distributions
For fat tailed distributions (i.e. those that decay slower than an exponential), large deviations not only become relatively likely, but the way in which they are realized changes dramatically: A
Can We Tune the Band Offset at Semiconductor Heterojunctions
The long-standing problem of determining which interface-specific properties affect the band offset at semiconductor heterojunctions is readdressed using a newly developed theoretical approach. The