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- W4288256210 abstract "Cohesive energies, energy-volume equations of states EOS, electron localization ELF maps, elastic constants, and band structures are reported for original octacarbon C8 three dimensional 3D and two-dimensional 2D chemical systems based on density functional theory calculations. Specifically, tetragonal C8 is identified cohesive with hardness close to experimentally identified cubic Ia-3 C8; both exhibiting comparable hardness to diamond. Also, isoelectronic and isostructural B4N4 is calculated with a slightly lower hardness due to the ionocovalent B-N bonding and a bandgap with the same magnitude as Diamond. 2D-C8 on the other side is proposed with interpenetrating two carbon hexagonal substructures, identified from energy calculations as stable in a ferromagnetic ground state. Critical pressure for the collapse of magnetization PC=12 GPa let assign a soft ferromagnetic behavior alike Invar alloys. Electronic band structures analyses identify specific bands differentiating magnetic carbon substructure (C1) from nonmagnetic semi-conducting honeycomb-like C26 layers. These observations let propose spin chemistry perspectives once such multilayered carbon 2D compounds are grown as stand-alone or on selected substrates as thin or thick films" @default.
- W4288256210 created "2022-07-28" @default.
- W4288256210 creator A5068675335 @default.
- W4288256210 date "2019-08-25" @default.
- W4288256210 modified "2023-09-26" @default.
- W4288256210 title "New 3D and 2D Octacarbon C8 and isoelectronic B4N4 having peculiar mechanic and magnetic properties. First-principles identifications" @default.
- W4288256210 doi "https://doi.org/10.48550/arxiv.1908.09265" @default.
- W4288256210 hasPublicationYear "2019" @default.
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