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- W2945539925 abstract "Using first principles calculations based on density functional theory (DFT), we probe various possible stacking arrangements of bilayer aluminene and intercalate six transition metal (TM) atoms (Ti, Cr, Mn, Fe, Co, and Ni) in unique bilayer aluminene systems. Further, we calculate valence charge density and electron localization function to ascertain the nature of bonding present in both the pristine and TM-intercalated composite systems. Intercalation of Cr, Mn, and Fe is found to result in the magnetic ground state. For Ti, Co, and Ni-intercalated systems, the starting trigonal symmetry has changed to a tetragonal symmetry. Co and Ni intercalated systems exhibit much higher (negative) formation energies compared to the other composite systems. In addition, nesting of the Fermi surface has been probed for the Co and Ni intercalated systems and observations indicate the possibility of the presence of charge density wave in the systems. A dispersion-corrected DFT study suggests that the van der Waals interaction is not likely to play a crucial role in determining the properties of both the pristine and TM-intercalated systems." @default.
- W2945539925 created "2019-05-29" @default.
- W2945539925 creator A5005365210 @default.
- W2945539925 creator A5046244077 @default.
- W2945539925 creator A5071394477 @default.
- W2945539925 date "2019-05-20" @default.
- W2945539925 modified "2023-10-18" @default.
- W2945539925 title "Intercalation of transition metals in aluminene bi-layers: An <i>ab initio</i> study" @default.
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- W2945539925 doi "https://doi.org/10.1063/1.5093945" @default.
- W2945539925 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/31117777" @default.
- W2945539925 hasPublicationYear "2019" @default.
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