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17 papers · 2 filters
Atomic adsorption on graphene with a single vacancy: systematic DFT study through the Periodic Table of Elements
Igor A. Pašti, Aleksandar Jovanović, Ana S. Dobrota +3
Vacancies in graphene present sites of altered chemical reactivity and open possibilities to tune graphene properties by defect engineering. The understanding of chemical reactivit…
Lattice mismatch as the descriptor of segregation, stability and reactivity of supported thin catalyst films
Edvin Fako, Ana S. Dobrota, Igor A. Pašti +3
Increasing demand and high prices of advanced catalysts motivate a constant search for novel active materials with reduced content of noble metals. The development of thin films an…
Atomic adsorption on pristine graphene along the Periodic Table of Elements - From PBE to non-local functionals
Igor A. Pašti, Aleksandar Jovanović, Ana S. Dobrota +3
The understanding of atomic adsorption on graphene is of high importance for many advanced technologies. Here we present a complete database of the atomic adsorption energies for t…
Electronic Stopping of Slow Protons in Oxides: Scaling Properties
D. Roth, B. Bruckner, G. Undeutsch +10
Electronic stopping of slow protons in ZnO, VO2 (metal and semiconductor phases), HfO2, and Ta2O5 was investigated experimentally. As a comparison of the resulting stopping cross s…
Magnetoelectric properties of the multiferroic CuCrO studied by means of ab initio calculations and Monte Carlo simulations
Ahmed Albaalbaky, Yaroslav Kvashnin, Denis Ledue +2
Motivated by the discovery of multiferroicity in the geometrically frustrated triangular antiferromagnet CuCrO below its Néel temperature , we investigate its magnetic and…
Non-local Gilbert damping tensor within the torque-torque correlation model
Danny Thonig, Yaroslav Kvashnin, Olle Eriksson +1
An essential property of magnetic devices is the relaxation rate in magnetic switching which depends strongly on the damping in the magnetisation dynamics. It was recently measured…