论文标题
基于密度功能理论的电场梯度数据库
Density Functional Theory based Electric Field Gradient Database
论文作者
论文摘要
核周围电子密度与球形对称性的偏差决定了电场梯度（EFG），可以通过各种类型的光谱法测量。核四极共振（NQR）对EFG特别敏感。 EFG和含义的NQR频率在材料之间差异很大。因此，在先前未经投票的材料中搜索NQR光谱线是一个主要挑战。计算出的EFG可以在搜索开始时大大帮助。为了促进这项任务，我们应用了高通量密度功能理论计算来预测JARVIS-DFT数据库中15187材料的EFG。该数据库将包括EFG作为标准条目，正在不断增加。考虑到数据库的较大范围，验证每个计算是不切实际的。但是，我们通过挑出可靠的实验信息的案例来评估准确性，并将其与计算进行比较。我们进一步介绍了结果的统计分析。 Jarvis-DFT（https://www.ctcms.nist.gov/~knc6/jvasp.html）和Nist-jarvis api（http://jarvis.nist.gov）公开提供与我们工作相关的数据库和工具。
The deviation of the electron density around the nuclei from spherical symmetry determines the electric field gradient (EFG), which can be measured by various types of spectroscopy. Nuclear Quadrupole Resonance (NQR) is particularly sensitive to the EFG. The EFGs, and by implication NQR frequencies, vary dramatically across materials. Consequently, searching for NQR spectral lines in previously uninvestigated materials represents a major challenge. Calculated EFGs can significantly aid at the search inception. To facilitate this task, we have applied high-throughput density functional theory calculations to predict EFGs for 15187 materials in the JARVIS-DFT database. This database, which will include EFG as a standard entry, is continuously increasing. Given the large scope of the database, it is impractical to verify each calculation. However, we assess accuracy by singling out cases for which reliable experimental information is readily available and compare them to the calculations. We further present a statistical analysis of the results. The database and tools associated with our work are made publicly available by JARVIS-DFT ( https://www.ctcms.nist.gov/~knc6/JVASP.html ) and NIST-JARVIS API ( http://jarvis.nist.gov ).
