Resolution of the Band Gap Prediction Problem for Materials Design
Resolution of the Band Gap Prediction Problem for Materials Design
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DOI：
10.1021/acs.jpclett.5b02870
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发表时间：
2016-04-07
影响因子：
5.7
通讯作者：
Goddard, William A., III
中科院分区：
文献类型：
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作者：
Crowley, Jason M.;Tahir-Kheli, Jamil;Goddard, William A., III
任何新材料的一个重要特性是带隙。标准密度泛函理论方法严重低估了带隙。这被称为带隙问题。在这里，我们表明，混合B3 PW 91密度泛函返回带隙的平均绝对偏差（MAD）从0.22 eV的实验超过64绝缘体的间隙跨越500的因素从0.014到7 eV。在70种化合物中，MAD为0.28 eV，带隙高达14.2 eV，平均误差为-0.03 eV。为了对混合方法的质量进行基准测试，我们将混合方法与严格的GW多体摄动理论方法进行了比较。令人惊讶的是，B3 PW 91的MAD比GW的MAD小约1.5倍。此外，B3 PW 91在计算上快了3-4个数量级。因此，B3 PW 91是一种实用的工具，用于在合成材料之前预测材料的带隙，并代表了带隙预测问题的解决方案。
An important property with any new material is the band gap. Standard density functional theory methods grossly underestimate band gaps. This is known as the band gap problem. Here, we show that the hybrid B3PW91 density functional returns band gaps with a mean absolute deviation (MAD) from experiment of 0.22 eV over 64 insulators with gaps spanning a factor of 500 from 0.014 to 7 eV. The MAD is 0.28 eV over 70 compounds with gaps up to 14.2 eV, with a mean error of -0.03 eV. To benchmark the quality of the hybrid method, we compared the hybrid method to the rigorous GW many body perturbation theory method. Surprisingly, the MAD for B3PW91 is about 1.5 times smaller than the MAD for GW. Furthermore, B3PW91 is 3-4 orders of magnitude faster computationally. Hence, B3PW91 is a practical tool for predicting band gaps of materials before they are synthesized and represents a solution to the band gap prediction problem.