Dataset: Pseudopotential and structural effects on electronic properties in transition metal oxides using Wannier functions

# Electronic transport calculation in transition metal oxides ## Description In this repository, we calculated using Wannier functions (W90) the electronic transport properties, such as bandgap, high-frequency permittivity, and electrical conductivity of TMOs using a six main pseudopotentials (PPs) library, including GBRV-1.5-US, pslibrary-1.0-PAW, pslibrary-1.0-US, SG15-1.1-NC, SSSP-Efficiency-1.3.0-mix, and Pseudo Dojo (NC) from van Setten. ## Data organization The data are distributed into two categories: 1. Raw data Bands+Orbitals BoltzTrapvsBoltzWann COD-str-calc Functional+PP Quartz eps_inf-structure-case pp-parametization 2. Processed data (Post process) Bands+Orbitals --> shows how the electronic band structure is distributed and how well it is interpolated using W90 functions vs QE bands.BoltzTrapvsBoltzWann --> represents the computational time comparison between the BoltzTrap code and the BoltzWann code to calculate the electrical conductivity.cond-structure case --> shows the atomic structure effect on the electrical conductivity result.eps_inf-structure-case --> shows how the structural effect can play a role in the calculation of high-frequency permittivity using Wannier function and Berry phase methods.Functional+PP --> shows the different functional usage, such as PZ, PBE, and PBE+U (tabulated AFLOW values) across six different PP families, in the calculation of transport properties of materials.pp-parametization --> shows how the inconsistency of PPs+XC functional effect on band structure and electrical conductivity results.quartz --> validation of the high-frequency dielectric permittivity calculation using quartz-silica as reference. The material properties are distributed across three sections, and each section has its own README file with details. Band gapHigh-frequency dielectric permittivityElectrical conductivity ## Support - For any further questions, you can write us an email to contact. - Corresponding persons for this repository: - Aykut Öztürk: [e-mail] - Peter Kraus: [e-mail] ## Contributing - Any feedback/contributions will be appreciated, since the high-frequency dielectric permittivity results are very much depending on the convergence of Wannier functions. We believe that there is still room for discussion. - All the codes in this repository are written in Jupyter notebook format. Basically, a standard Python environment, such as NumPy, would be enough to run these postprocessing codes. - Please check each directory for the steps of the calculation and required documents. ## Authors and acknowledgment - Many thanks to Dr.Peter Kraus for his supervision and his ideas on this project. - This project is funded by DFG (Emmy-Noether Programm). ## License Wannier90 and Quantum Espresso are open source codes; be sure that you cite them properly. ## Project status This small benchmarking to see the effect of PPs on the electronic properties of TMOs has been completed. Any further work would be welcome. ## Future work Our next project will be using automated workflows, namely AiiDA, to see the effect of different functionals on the electronic properties of TMOs.