Dataset: Pseudopotential 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 five main pseudopotentials (PPs) library, including GBRV-1.5-US, pslibrary-1.0-PAW, pslibrary-1.0-US, SG15-1.1-NC, and SSSP-Efficiency-1.3.0-mix. ## Data organization The data are distributed into two categories: 1. Raw data - Bands+Orbitals - eps_inf-structure-case - pp-parametization - PPs-Comparison - Quartz 2. Processed data (Post process) - Bands+Orbitals --> shows how electronic band structure distributed and how well interpolated using W90 functions vs QE bands. - eps_inf-structure-case --> shows how the structural effect can play role on the calculation of high frequency permittivity using Wannier function and Berry phase methods. - pp-parametization --> shows how inconsistency of PPs+XC functional effect on band structure and electrical conductivity result. - PPs-Comparison --> calculated materials properties. The materials properties are distributed into three different section and each section has its own README file for details. 1. Band gap 2. High-frequency dielectric permittivity 3. Electrical conductivity ## Support - For any question, 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 convergence of Wannier functions. We believe that there is still room for discussion. - All the codes in this repository are written on Jupiter notebook format. Basically, standard python environment would be enough such as NumPy to run these postprocessing codes. - Please check for each directory for the steps of the calculation and required documents. ## Authors and acknowledgment - Many thanks to Dr.Peter Kraus for his supervising 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 effect of PPs on electronic properties of TMOs has been completely done. 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 electronic properties of TMOs.