48 citations · 75 across the 15 of their papers we have counts for
5 papers · 1 filter
How orbitals and oxidation states determine apparent topographies in scanning tunneling microscopy: the case of fluorine on silver surfaces
Adrián Gómez Pueyo, Jazmín Aragón Sánchez, Ilya Degtev +11
We use density functional theory calculations to characterize the early stages of fluorination of silver's (100) and (110) surfaces. In the Ag(100) surface, the hollow site is the…
Universal symmetry-protected persistent spin textures in nonmagnetic solids
Berkay Kilic, Sergio Alvarruiz, Evgenii Barts +3
The significance of Mendeleev's periodic table extends beyond the classification of elements; it lies in its remarkable predictive power for discovering new elements and properties…
First principles calculations of dynamical Born effective charges, quadrupoles and higher order terms from the charge response in large semiconducting and metallic systems
Francesco Macheda, Paolo Barone, Francesco Mauri
Within the context of first principles techniques we present a theoretical and computational framework to quickly determine, at finite momentum, the self-consistent (longitudinal)…
Direct observation of the vanishing EELS cross section in graphene
Alberto Guandalini, Ryosuke Senga, Yung-Chang Lin +5
In transmission electron energy-loss spectroscopy, the cross section in 2D is quenched by kinematic effects once the momentum transfer becomes smaller than a critical value set by…
Quantized Born Effective charges as probes for the topological phase transition in the Haldane and Kane-Mele models
Paolo Fachin, Francesco Macheda, Paolo Barone +1
We propose a new approach to study the transition between different topological states, based on the assessment of the vibrational resonances in infrared spectra. We consider the H…