36 citations · 116 across the 8 of their papers we have counts for
8 papers
Optimal spin-qubit hallmarks of sulfur-vacancy defects in 4H-SiC: Design from first principles
Marisol Alcántara Ortigoza, Sergey Stolbov
By applying our methodology, we propose a defect in 4H-SiC which combines a Si vacancy and a C atom substituted with S (VSiSC) to have a spin-triplet ground state with the spin qub…
Friedel oscillations responsible for stacking fault of adatoms: The case of Mg(0001) and Be(0001)
Marisol Alcántara Ortigoza, Maral Aminpour, Talat S. Rahman
We perform a first-principles study of Mg adatom and adislands on the Mg(0001) surface, and Be adatom on Be(0001), to obtain further insights into the previously reported energetic…
Ab initio lattice dynamics and electron-phonon coupling of Bi(111)
M. Alcántara Ortigoza, I. Yu. Sklyadneva, R. Heid +4
We present a comprehensive ab initio study of structural, electronic, lattice dynamical and electron-phonon coupling properties of the Bi(111) surface within density functional per…
High CO tolerance of Pt/Ru nano-catalyst: insight from first principles calculation
Sergey Stolbov, Marisol Alcantara Ortigoza, Radoslav Adzic +1
Density functional theory based calculations of the energetics of adsorption and diffusion of CO on Pt islets and on the Ru(0001) substrate show that CO has the lowest adsorption e…
Effect of c(2x2)-CO overlayer on the phonons of Cu(001): a first principles study
Marisol Alcántara Ortigoza, Rolf Heid, Klaus-Peter Bohnen +1
We have examined the effect of a c(2x2) overlayer of CO on the surface phonons of the substrate, Cu(001), by applying the density functional perturbation theory with both the local…
Formation of Pt islets on facets of Ru nanoparticles: a first-principles study
Marisol Alcántara Ortigoza, Sergey Stolbov, Talat Rahman
We have carried out density functional theory based calculations of the size dependent formation energy and geometry of Pt islands on Ru(0001), to model Pt-Ru nanocatalysts which h…