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Full-Text Articles in Physics
Interface-Induced Spin Polarization In Graphene On Chromia, Renu Choudhary, Pankaj Kumar, Priyanka Manchanda, David J. Sellmyer, Peter A. Dowben, Arti Kashyap, Ralph Skomski
Interface-Induced Spin Polarization In Graphene On Chromia, Renu Choudhary, Pankaj Kumar, Priyanka Manchanda, David J. Sellmyer, Peter A. Dowben, Arti Kashyap, Ralph Skomski
Physics Faculty Publications and Presentations
The induced spin polarization of graphene on Cr2O3 (001) is investigated using density-functional theory (DFT) and model calculations. The magnetic moment in graphene is a proximity effect and can be regarded as a second-order Stoner scenario, and similar mechanisms are likely realized for all graphene systems with an insulating magnetic substrate. In the absence of charge transfer, the magnetic moment would be quadratic in the exchange field, as contrasted to the usually encountered approximately linear dependence. The net magnetization of the graphene is small, of the order of 0.01 μB per atom, but the energy-dependent spin …
Enhanced Li Capacity In Functionalized Graphene: A First Principle Study With Van Der Waals Correction, Rajiv K. Chouhan, Pushpa Raghani
Enhanced Li Capacity In Functionalized Graphene: A First Principle Study With Van Der Waals Correction, Rajiv K. Chouhan, Pushpa Raghani
Physics Faculty Publications and Presentations
We have investigated the adsorption of Li on graphene oxide using density functional theory. We show a novel and simple approach to achieve a positive lithiation potential on epoxy and hydroxyl functionalized graphene, compared to the negative lithiation potential that has been found on prestine graphene. We included the van der Waals correction into the calculation so as to get a better picture of weak interactions. A positive lithiation potential suggests a favorable adsorption of Li on graphene oxide sheets that can lead to an increase in the specific capacity, which in turn can be used as an anode material …