451 citations · 2.1k across the 32 of their papers we have counts for
8 papers · 1 filter
Designing 3D topological insulators by 2D-Xene (X = Ge, Sn) sheet functionalization in the GaGeTe-type structures
Florian Pielnhofer, Tatiana V. Menshchikova, Igor P. Rusinov +10
State-of-the-art theoretical studies anticipate a 2D Dirac system in the "heavy" analogues of graphene, free-standing buckled honeycomb-like Xenes (X = Si, Ge, Sn, Pb, etc.). Herew…
Pressure effects on crystal and electronic structure of bismuth tellurohalides
I. P. Rusinov, T. V. Menshchikova, I. Yu. Sklyadneva +3
We study the possibility of pressure-induced transitions from a normal semiconductor to a topological insulator (TI) in bismuth tellurohalides using density functional theory and t…
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…
A comparative study of the energetics of CO on stepped and kinked Cu surfaces using density functional theory
Faisal Mehmood, Abdelkader Kara, Talat S. Rahman +1
Our ab initio calculations of CO adsorption on several low and high miller index surfaces of Cu show that the adsorption energy increases as the coordination of the adsorption site…
First-principles calculations of the dispersion of surface phonons of the unreconstructed and reconstructed Pt(110)
Sampyo Hong, Talat S. Rahman, Rolf Heid +1
We present result of calculations of the surface phonon dispersion curves for Pt(110) using density functional theory in the local density approximation and norm conserving pseudop…
Ab initio calculations of adsorbate-induced stress on Ni(100)
Sampyo Hong, Abdelkader Kara, Talat S. Rahman +2
We have calculated the surface stress induced on adsorption of c(2x2) overlayers of O and C, using first principles electronic structure calculations based on density functional th…