Theoretical data for: Orbital occupancy and hybridization in strained SrVO3 epitaxial films

These data were produced for an experimental paper of M. Mirjolet [1]. To generate them we used the density functional theory FPLO [2]. This gave us the integrated density of states, with whom we combined the different orbitals and atoms to obtain the results depicted in the publication [1]. The data of the post processing part are the data given in this upload. To reproduce the density functional part one needs to repeat the calculation. The input parameters are given in the publication [1]. For further information on the experimental data, please contact: [e-mail]. [1] M. Mirjolet et al. Phys. Rev. Mater. 5, 095002 (2021) [2] https://www.fplo.de/

本数据集系为M. Mirjolet[1]的一篇实验研究论文所生成。我们采用密度泛函理论（density functional theory）软件FPLO[2]完成了数据集的制备：该软件可输出积分态密度（integrated density of states），我们结合不同轨道与原子的相关信息进行整合分析，得到了论文[1]中呈现的研究结果。本次上传的数据即为后处理环节得到的数据集。若需复现密度泛函计算部分的结果，需重新开展对应计算，其输入参数已在论文[1]中给出。若需获取实验数据的更多相关信息，请联系：[e-mail]。[1] M. Mirjolet et al. Phys. Rev. Mater. 5, 095002 (2021) [2] https://www.fplo.de/