Materials modelling has established itself as an essential analysis not only to study the insight of complex physical phenomena appearing in the soft or condensed matter but also to realize the emerging trend of 'reverse engineering' as a keystone for technological innovations. The cover photo of this September 2019 issue describes the bio interaction between graphene and enzyme protein for bioelectronics applicable in battery, fuel cell and biosensing applications and dedicated to celebrating the 6th anniversary of Nobel Prize in Chemistry on “Multiscale models for complex chemical systems”.
Magnetic Properties of Intercalated Gr/Ni (111) System
Sergey M. Dunaevsky1,2,*, Evgeniy K. Mikhailenko1,2, Igor I. Pronin3
1Petersburg Nuclear Physics Institute named by B.P. Konstantinov of National Research Centre «Kurchatov Institute», 188300 Gatchina, Russia
2Saint-Petersburg Electrotechnical University "LETI" St. Petersburg, 197376, Russia
3Ioffe Institute, St. Petersburg, 194021, Russia
Adv. Mater. Lett., 2019, 10 (9), pp 633-636
Publication Date (Web): Sep 03, 2019
Copyright © 2019 VBRI Press
Intercalation of graphene (Gr) with transition metals is perspective for creating magnetic tunnel junctions and structures of the type graphene/ferromagnetic metal/substrate with perpendicular magnetic anisotropy (PMA). The paper presents the results of first-principle calculations of the magnetic properties for Gr/Fe (Co)/Ni (111) systems. Ab initio calculations of the electron spectrum of the systems were performed in the framework of the spin density functional theory (SDFT). Kohn-Sham single-particle spectra were used to determine total energies of the systems for different spin quantization axes, partial and total densities of the electron states, and also magnetic moments of all atoms. Then, using these magnetic moments, the energies of dipole-dipole interaction were obtained and the magnetic crystalline anisotropy (MCA) of the systems was studied. © VBRI Press.
Graphene, spin density functional theory, crystalline magnetic anisotropy.