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.# 过渡金属氧化物中的电子输运计算 ## 描述 本仓库采用瓦尼尔函数（Wannier functions，W90），结合5种主流赝势（pseudopotentials, PPs）库，对过渡金属氧化物（transition metal oxides, TMOs）的带隙、高频介电常数、电导率等电子输运性质开展了计算，所使用的赝势库包括GBRV-1.5-US、pslibrary-1.0-PAW、pslibrary-1.0-US、SG15-1.1-NC以及SSSP-Efficiency-1.3.0-mix。 ## 数据组织 本数据集分为两类： 1. 原始数据 - 能带+轨道（Bands+Orbitals） - 高频介电常数-结构算例（eps_inf-structure-case） - 赝势参数化（pp-parametization） - 赝势对比（PPs-Comparison） - 石英（Quartz） 2. 后处理数据（Post process） - 能带+轨道：展示电子能带结构的分布特征，以及采用W90瓦尼尔函数与量子ESPRESSO（Quantum Espresso，QE）能带结果的插值拟合效果。 - 高频介电常数-结构算例：展示结构效应对采用瓦尼尔函数与贝里相位（Berry phase）方法计算高频介电常数的影响。 - 赝势参数化：展示赝势与交换关联泛函（XC functional）的不一致性对能带结构与电导率计算结果的影响。 - 赝势对比：收录已计算的材料物性数据。 材料物性分为三个子模块，每个子模块均配有详细说明的README文件： 1. 带隙 2. 高频介电常数 3. 电导率 ## 技术支持 - 如有任何疑问，请发送邮件至官方联系邮箱。 - 本仓库的对接联系人： - Aykut Öztürk: [e-mail] - Peter Kraus: [e-mail] ## 贡献说明 - 我们欢迎任何反馈与贡献：由于高频介电常数的计算结果高度依赖瓦尼尔函数的收敛性，本研究仍存在可优化与讨论的空间。 - 本仓库内所有代码均采用Jupyter笔记本格式编写，仅需标准Python环境（如NumPy库）即可运行这些后处理代码。 - 请查阅各子目录以获取具体计算步骤与所需文档。 ## 作者与致谢 - 衷心感谢Peter Kraus博士对本项目的指导与创意支持。 - 本项目由德国研究基金会（Deutsche Forschungsgemeinschaft, DFG）艾米·诺特计划（Emmy-Noether Programm）资助。 ## 许可声明 瓦尼尔90（Wannier90）与量子ESPRESSO（Quantum Espresso）均为开源代码，请务必正确引用其相关文献。 ## 项目状态 本基准测试工作已完整完成，旨在探究赝势对过渡金属氧化物电子物性的影响。我们欢迎后续的拓展研究。 ## 未来工作 我们的下一项目将采用自动化工作流平台AiiDA，以探究不同交换关联泛函对过渡金属氧化物电子物性的影响。