Fritsch Daniel, Morgan Benjamin J, Walsh Aron
Department of Chemistry, University of Bath, Claverton Down, BA2 7AY, Bath, UK.
Nanoscale Res Lett. 2017 Dec;12(1):19. doi: 10.1186/s11671-016-1779-9. Epub 2017 Jan 6.
The development of new exchange-correlation functionals within density functional theory means that increasingly accurate information is accessible at moderate computational cost. Recently, a newly developed self-consistent hybrid functional has been proposed (Skone et al., Phys. Rev. B 89:195112, 2014), which allows for a reliable and accurate calculation of material properties using a fully ab initio procedure. Here, we apply this new functional to wurtzite ZnO, rutile SnO, and rocksalt MgO. We present calculated structural, electronic, and optical properties, which we compare to results obtained with the PBE and PBE0 functionals. For all semiconductors considered here, the self-consistent hybrid approach gives improved agreement with experimental structural data relative to the PBE0 hybrid functional for a moderate increase in computational cost, while avoiding the empiricism common to conventional hybrid functionals. The electronic properties are improved for ZnO and MgO, whereas for SnO the PBE0 hybrid functional gives the best agreement with experimental data.
密度泛函理论中新的交换关联泛函的发展意味着，以适度的计算成本就能获得越来越精确的信息。最近，有人提出了一种新开发的自洽杂化泛函（Skone等人，《物理评论B》89:195112，2014），它允许使用完全从头算程序对材料特性进行可靠且精确的计算。在此，我们将这种新泛函应用于纤锌矿型ZnO、金红石型SnO和岩盐型MgO。我们展示了计算得到的结构、电子和光学性质，并将其与使用PBE和PBE0泛函得到的结果进行比较。对于这里考虑的所有半导体，自洽杂化方法在计算成本适度增加的情况下，相对于PBE0杂化泛函，与实验结构数据的一致性得到了改善，同时避免了传统杂化泛函常见的经验性。ZnO和MgO的电子性质得到了改善，而对于SnO，PBE0杂化泛函与实验数据的一致性最佳。
