The Predictive Power of Different Projector-Augmented Wave Potentials for Nuclear Quadrupole Resonance
The Predictive Power of Different Projector-Augmented Wave Potentials for Nuclear Quadrupole Resonance
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DOI：
10.3390/cryst9100507
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发表时间：
2019-10-01
期刊：
影响因子：
2.7
通讯作者：
Glasbrenner, James K.
中科院分区：
文献类型：
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作者：
Ansari, Jaafar N.;Sauer, Karen L.;Glasbrenner, James K.
采用投影增广波(PAW)方法计算了不同PAW势下的电场梯度。评估了含有反应性非金属、简单金属和过渡元素的各种晶体，以确定PAW方法对以前未研究的材料及其多晶型的核四极共振频率的预测能力。所有结果都与实验结果进行了比较，并在可能的情况下与先前的密度泛函理论(DFT)计算进行了比较。首次用密度泛函方法计算了NaNO2在N-14位的能量分布。反应性非金属元素对PAW电位的变化不是很敏感，计算结果与实验值非常接近。对于其他元素，不同的PAW势导致了EFG值的明显扩散，没有出现一个普适的势。在价差内，与其他从头算模型达成了一致。
The projector-augmented wave (PAW) method is used to calculate electric field gradients (EFG) for various PAW potentials. A variety of crystals containing reactive nonmetal, simple metal, and transition elements, are evaluated in order to determine the predictive ability of the PAW method for the determination of nuclear quadrupole resonance frequencies in previously unstudied materials and their polymorphs. All results were compared to experimental results and, where possible, to previous density functional theory (DFT) calculations. The EFG at the N-14 site of NaNO2 is calculated by DFT for the first time. The reactive nonmetal elements were not very sensitive to the variation in PAW potentials, and calculations were quite close to experimental values. For the other elements, the various PAW potentials led to a clear spread in EFG values, with no one universal potential emerging. Within the spread, there was agreement with other ab initio models.