Copper oxide for potential photovoltaic application - density functional theory simulation datasets

In order to study copper oxide materials as possible photovoltaics, their electronic, magnetic, and optic properties need to be assessed. Density functional theory (DFT) theoretical simulation datasets are available in the .ods format (can be viewed either by MS Office or Libre Office) comprising 3 data sheets which correspond to the mechanic, electronic, and optic properties of Cu2O, Cu4O3, and CuO. One addition sheet contains the calculated values of the electronic dipole transition matrix between certain bands (dimensionless quantity), i.e. the valence and conduction band. Each sheet has a text header with descriptive data and contains multiple columns with data generated though various DFT calculations. Data in the ''Mechanic propeties'' sheet contains calculated value of elastic constants (in units of kBar), data in the ''Electronic properties'' sheet enlists band gap energies (in units of electron-volts) versus a k-point path, while data in the ''Optic properties'' comprises of multiple columns which give the real and imaginary dielectric function versus photon energy (in electron-volts) and the absorption coefficient (in units of cm-1) versus photon energy (in electron-volts). 

Research results based upon these data are published at https://doi.org/10.1103/PhysRevB.99.035154

为探究作为潜在光伏材料的氧化铜体系，需对其电子、磁学与光学性能开展表征与评估。本次公开的密度泛函理论（Density Functional Theory, DFT）理论模拟数据集采用.ods格式存储（可通过Microsoft Office或Libre Office打开查看），共包含4个数据表：其中3个数据表分别对应氧化亚铜（Cu₂O）、四氧化三铜（Cu₄O₃）及氧化铜（CuO）的力学、电子与光学性能，额外1个数据表包含特定能带（即价带与导带）间的电子偶极跃迁矩阵计算值（无量纲量）。
各数据表均配有包含描述性信息的文本表头，且包含多列通过各类DFT计算生成的实验数据。其中，"Mechanic propeties"数据表收录了弹性常数的计算结果（单位：千巴（kBar））；"Electronic properties"数据表列示了沿k点路径变化的能带隙能量（单位：电子伏特（electron-volt, eV））；"Optic properties"数据表则包含多列数据，分别给出了随光子能量（单位：电子伏特（electron-volt, eV））变化的介电函数实部与虚部，以及随光子能量（单位：电子伏特（electron-volt, eV））变化的吸收系数（单位：厘米⁻¹（cm⁻¹））。
基于本数据集的研究成果已发表于 https://doi.org/10.1103/PhysRevB.99.035154