First principles investigations of Fe,Co, Ni in model honeycomb carbon networks |
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| Institution: | 1. Lebanese German University, Sahel-Alma Campus, Jounieh, P.O.BOX 206, Lebanon;2. Université de Bordeaux, ICMCB-CNRS, Pessac, France;1. Research Laboratory: Engineering Process et Industrial Systems, National School of Engineers of Gabes, University of Gabes, St Omar Ibn Elkhattab, 6029, Gabes, Tunisia;2. Laboratory of Physics of Materials and Nanomaterials Applied at Environment (LaPhyMNE), Gabes University, Faculty of Sciences in Gabes, Gabes, Tunisia;3. Chimistry Laboratory of Provence, University Aix-Marseille I, II, III- CNRS, UMR 6264, Centre de Saint Jerome, 13397 Marseille, France;1. Grebenshchikov Institute of Silicate Chemistry, Russian Academy of Sciences, Makarova Emb. 2, St. Petersburg, 199034, Russia;2. Saint Petersburg State University, University Emb. 7/9, St. Petersburg, 199034, Russia;1. School of Energy Science and Engineering, University of Electronic Science and Technology of China, 2006 Xiyuan Road, Chengdu, Sichuan, PR China;2. Ningbo Institute of Materials Technology and Engineering, Chinese Academy of Sciences, Ningbo 315201, China;1. Institut für Anorganische und Analytische Chemie, Universität Münster, Corrensstrasse 30, D-48149 Münster, Germany;2. Lebanese German University, Sahel-Alma Campus, Jounieh, Lebanon;1. CNR - IENI, Corso Promessi Sposi 29, 23900 Lecco, Italy;2. CNR - IENI, Corso Stati Uniti 4, 35127 Padova, Italy;1. Department of Physics, Indian Institute of Technology Roorkee, Roorkee 247667, India;2. Department of Physics and Fribourg Centre for Nanomaterials-FriMat, University of Fribourg, Chemin du Musee 3, CH-1700 Fribourg, Switzerland |
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| Abstract: | The behaviors of ferromagnetic transition metals of the first period: Fe, Co and Ni are examined within density functional theory calculations in two dimensional carbon extended networks using model structure LiC6. Around geometry optimized structures, the energy-volume equations of states considering non magnetic and spin polarized configurations established ferromagnetic ground states with magnetizations –reduced with respect to the metals’– of 2 μB for FeC6 and 1 μB for CoC6 while no magnetic solution could be identified for NiC6. In the D6h point group of the P6/mmm space group lm decomposition of the d states results with increasing energy into doublet state E1g with d(x2-y2) and d(xy); singlet state A1g d(z2) and doublet state E2g d(xz) and d(yz) lying on EF and responsible of the onset of magnetic moments. This was mirrored via molecular orbital approach with a construct of Fe embedded between two extended carbon networks thus validating the model structure proposed for TC6 compounds. The 100% polarization in one spin channel allows proposing potential uses in spintronics applications. |
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| Keywords: | DFT Transition metals Carbon honeycomb layers Magnetism GGA+U Molecular orbitals |
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