DFT dataset of phlogopite K(Mg,Fe)3Si3AlO10(OH)2 monolayers
Description
The present dataset is related to the monolayer structures of phlogopite (Phl), whose chemical formula is K(Mg,Fe)3Si3AlO10(OH)2, with Mg/Fe ratio >= 2, which were investigated within the Density Functional Theory (DFT) framework. The objective was to characterise the effects of divalent iron (Fe2+) in place of magnesium cations (Mg2+) in the octahedral sheet of the single layer of the mineral on the 2D crystal structure, electronic and vibrational properties. All the DFT simulations were carried out using the CRYSTAL code (https://www.crystal.unito.it/). This dataset reports both the input and output files produced during the simulations. Three models were considered: (1) a stoichiometric KMg3Si3AlO10(OH)2 phlogopite monolayer, labelled as Phl-Fe0-ML; (2) a phlogopite model with a single Fe2+/Mg2+ substitution, with chemical formula KMg2.5Fe0.5Si3AlO10(OH)2 (model Phl-Fe1-ML); (3) a phlogopite model with two single Fe2+/Mg2+ substitutions in the octahedral sheet, with chemical formula KMg2FeSi3AlO10(OH)2 (model Phl-Fe2-ML). The data are subdivided between each model and are organized as follows. The folder of each phlogopite monolayer (Phl-Fe0-ML, Phl-Fe1-ML and Phl-Fe2-ML) contains these sub-folders: - Band structure --> contains the electronic band structure of the mineral single layer; - Density of states --> contains the atom-projected (suffix "_atoms" in the file name) and shell-projected (suffix "_XX" in the file name, with "XX" being the name of the atom whose shells were considered) density of states (PDOS) calculated for the monolayer; - Hirshfeld charges --> contains the calculation of the atomic charges (valence state) for the atoms in the structure, which was performed using a iterative Hirshfeld population analysis; - Structure --> contains the relaxed monolayer structure and the associated wavefunction (file with extension ".f9") obtained with CRYSTAL; - Spin-polarized --> (only for Phl-Fe1-ML and Phl-Fe2-ML models) contains the spin-polarized self-consistent field (SCF) calculation of the wavefunction of the mineral monolayrt , which was employed for the calculation of the electronic properties; - Topond --> contains the analysis of the topological analysis of the electron density, which was used to characterise the type of bonds between the atoms in the monolayer structures; - Vibrational properties --> contains the calculated vibrational frequencies (file with extension ".out") that can be visually inspected using the Moldraw software (http://www.moldraw.unito.it) and the calculated infrared (IR) and Raman spectra of the mineral single layer.