Dataset for "Investigation of the impact of transition metal (TM) doping on the electronic and optical properties of tin dioxide SnO2: A DFT calculation"
Description
# Research Data for "Investigation of the impact of transition metal (TM) doping on the electronic and optical properties of tin dioxide SnO2: A DFT calculation" ## Authors: - Jaouad Mhalla (Ibn Tofail University Faculty of Sciences) - Ismail Benaicha (Ibn Tofail University Faculty of Sciences) - Youssef Qachaou (Ibn Tofail University Faculty of Sciences) - Amal Yousfi (Ibn Tofail University Faculty of Sciences) - Elarbi Laghchim (Ibn Tofail University Faculty of Sciences) - Atika Fahmi (Ibn Tofail University Faculty of Sciences) - Mohamed Lharch (Ibn Tofail University Faculty of Sciences) - Khalid Nouneh (Ibn Tofail University Faculty of Sciences) - Ahmed Qachaou (Ibn Tofail University Faculty of Sciences) - Mounir Fahoume (Ibn Tofail University Faculty of Sciences) ## Description: This data set contains the raw and processed data used in the article "Investigation of the impact of transition metal (TM) doping on the electronic and optical properties of tin dioxide SnO2: A DFT calculation" The data consists of input files, XML files, and result files in DAT format, detailing the effects of transition metal doping on SnO₂. ## Folders: - SnO2 Folder: This folder contains the files and data related to the pure, undoped tin dioxide (SnO2). It includes input files for setting up simulations, as well as output files like XML and DAT files. - Fe-doped SnO2 Folder: This folder includes the data and files specific to tin dioxide doped with iron (Fe). It contains input files for setting up simulations with Fe dopants, and output files. - Co-doped SnO2 Folder: This folder is dedicated to the study of cobalt (Co) doped SnO2. It contains simulation setup files and result files. - Ni-doped SnO2 Folder: This folder holds the files related to nickel (Ni) doped SnO2. It includes input files for simulations with Ni dopants, as well as output files that analyze the impact of Ni doping on the material’s properties. ## Files: - *.in: Contains the input files. - *.xml: Contains the raw data. - *.dat: Contains the results of the DFT simulations. ## How to Use: - *.in: Use this file to set up the simulation parameters and initial conditions for analyzing the effect of transition metal doping on SnO₂ and to launch the simulation with Quantum ESPRESSO. - *.xml: contains detailed information about the simulation results, such as the system's final atomic coordinates, electronic structure, and other relevant data. This file is crucial for analyzing the outcomes of the simulation and for further processing or visualization of the results. - *.dat: contains specific data extracted from the simulation results, such as calculated properties (e.g., electronic, optical, or magnetic properties) or processed information that can be used for further analysis. These files are often used to store numerical results in a structured format, making them easy to read and analyze with other software tools or scripts.