论文标题
采用伪电势波的方法来计算改良的BECKE-JOHNSON潜力的性能
Performance of the modified Becke-Johnson potential employing the pseudopotential plane-wave approach for band structure calculations
论文作者
论文摘要
经过改进的Becke-Johnson交换势与局部密度近似相关性（MBJLDA）联合起来，最近引起了兴趣，因为它以非常低的计算成本提供了高度改进的频带隙。在这项工作中，我们对MBJLDA电位的性能进行了广泛的研究，该势能采用了ABINIT代码中实现的规范式伪能力波（MBJLDA@PP），使用了代表多种半导体和绝缘体的83个固体测试集。我们的结果证实了我们先前研究的结论，即在阳离子的伪电位中被视为价的电子数量可能会对计算出的MBJLDA@PP频段间隙产生重大影响。更具体地说，尽管使用典型的假势会导致某些系统的准确带隙，但与实验相比，它与其他系统以及全电子MBJLDA（MBJLDA@ae）方法相比，它在其他系统中产生了明显低估的带隙。确定了后一个系统的类别，并通过将某些外部核心状态作为价来解决。所产生的计算带隙中的平均绝对误差（与实验相比）为0.46 eV，与MBJLDA@AE频段差距相当，反映了带隙计算的MBJLDA@PP方法的准确性和可靠性。
The modified Becke-Johnson exchange potential combined with local-density approximation correlation (mBJLDA) has recently attracted interest because it provides highly improved band gaps at a very low computational cost. In this work we performed an extensive investigation of the performance of the mBJLDA potential employing a norm-conserving pseudopotential plane-waves approach (mBJLDA@PP), as implemented in the abinit code, using a test set of 83 solids representing a wide range of semiconductors and insulators. Our results confirm the conclusion of our previous study that the number of electrons treated as valence in the pseudopotentials of the cations can have a significant impact on the calculated mBJLDA@PP band gaps. More specifically, while the use of typical pseudopotentials leads to accurate band gaps of certain systems, it yields significantly underestimated band gaps for other systems compared to experiment and to those of the all-electron mBJLDA (mBJLDA@AE) approach. The classes of the latter systems are identified, and this problem is resolved by including some outer core states as valence. The resulting mean absolute error in the calculated band gaps (compared to experiment) is of 0.46 eV, which is comparable to that of the mBJLDA@AE band gaps, reflecting the accuracy and reliability of the mBJLDA@PP approach for the band gap calculations.
