Predictive Study of the Rare Earth Double Perovskite Oxide Ba2ErReO6 and the Influence of the Hubbard Parameter U on its Half-Metallicity
Sign Up to like & getrecommendations! Published in 2021 at "Journal of Superconductivity and Novel Magnetism"
DOI: 10.1007/s10948-021-06011-9
Abstract: In this paper, we have studied and carried out a theoretical calculation using the full-potential linearized augmented plane-wave method (FP-LAPW), based on density functional theory (DFT) and implemented in the wien2k program to investigate the… read more here.
Keywords: predictive study; ba2erreo6; double perovskite; hubbard parameter ... See more keywords
Influence of Hubbard U Parameter in Simulating Adsorption and Reactivity on CuO: Combined Theoretical and Experimental Study
Sign Up to like & getrecommendations! Published in 2017 at "Journal of Physical Chemistry C"
DOI: 10.1021/acs.jpcc.7b05385
Abstract: Transition metal oxides are an important class of catalytic materials widely used in the chemical manufacturing and processing industry, owing to their low cost, high surface area, low toxicity, and easily tunable surface and structural… read more here.
Keywords: parameter simulating; transition metal; hubbard parameter; simulating adsorption ... See more keywords