Position-dependent tight-binding model for Li impurities in monolayer and bilayer graphene

Description Raw ASCII data, tables, and figures supporting the work "Position-dependent tight-binding model for Li impurities in monolayer and bilayer graphene", by Hernán Aguirre, Hernán L. Calvo and Eduardo M. Perassi. Raw ASCII data file (.zip) First-principles (density functional theory) and tight-binding electronic band structures. Reciprocal-space k-point grids. For the folders, the following nomenclature is used: (MLG|BLG)_n_(2|3|4)_(|simpl) where: () group options and are not part of the folder name. | indicates “or”. (MLG|BLG): monolayer graphene (MLG) or bilayer graphene (BLG). n: supercell size. (2|3|4): values of n (2, 3, or 4). (|simpl): empty means complete model; simpl means simplified model. For example: MLG_n_2. For the band files, the following nomenclature is used: (MLG|BLG)_(DFT|TB)_n_(2|3|4)_P(1|2|3|4|5|6)(|_(+0.2|-0.2))(|_hd).bd where: () group options and are not part of the filename. | indicates “or”. (MLG|BLG): monolayer graphene (MLG) or bilayer graphene (BLG). (DFT|TB): Density Functional Theory (DFT) or Tight-Binding (TB). n: supercell size. (2|3|4): supercell size values (2, 3, or 4). P: position label. (1|2|3|4|5|6): position values (1 through 6). (| (+0.2|-0.2)): empty means middle plane for MLG, while for BLG this is the only option; for MLG, +0.2 indicates the upper plane; -0.2 indicates the lower plane. (| hd): empty means the number of k-points used in DFT; hd indicates a “high number of k-points”. The extension .bd indicates a band data file. For example: MLG_n_2_P1+0.2.bd. For the k-points files, the following nomenclature is used: k-points_DFT.kp: This file contains the k-points, in the relative coordinates of the reciprocal lattice vectors, used for the DFT calculations. k-points_TB_hd.kp: This file contains the k-points, in the relative coordinates of the reciprocal lattice vectors, used for plotting the TB-model bands. Tables and figures file (.pdf) Initial parameter values used in the fitting procedure. Li-ion positions in MLG and BLG used for the fitting procedure. Band structures for a Li ion adsorbed on MLG with supercell sizes n = 2, 3, and 4. Band structures for a Li ion inserted in BLG with supercell sizes n = 2 and 3. Supercell DFT energies.