来自Tran-Blaha的带隙修改了Becke-Johnson方法：系统的研究。,The Journal of Chemical Physics

当前位置： X-MOL 学术 › J. Chem. Phys. › 论文详情

Our official English website, www.x-mol.net, welcomes your feedback! (Note: you will need to create a separate account there.)

来自Tran-Blaha的带隙修改了Becke-Johnson方法：系统的研究。
The Journal of Chemical Physics ( IF 3.1 ) Pub Date : 2013 Apr 7 , DOI: 10.1063/1.4798706
Hong Jiang ₁

Affiliation

Tran和Blaha（TB-mBJ）提出的半局部Becke-Johnson（BJ）交换相关势及其改进形式最近吸引了很多兴趣，因为它们可以为许多半导体和绝缘体提供惊人的准确带隙。在这项工作中，我们研究了TB-mBJ电位的性能，用于描述一组全面的半导体和绝缘体中的电子能带结构。我们指出，对TB-mBJ电位进行微调使用可以带来总体更好的结果。通过研究一组IIB-VI和III-V半导体，我们指出，尽管TB-mBJ方法可以很好地描述这些材料的带隙，但这些材料中半芯d态的结合能强烈偏离从实验。TB-mBJ势难以描述局部状态的原因很可能是导致Cu2O和La2O3的电子能带结构描述得仍然很差的原因。基于这些观察，我们建议将TB-mBJ方法与针对局部df状态的Hubbard U校正相结合，这能够为带隙和结合能量的半芯状态提供总体良好的描述。我们进一步应用该方法来计算一组Ti（IV）-氧化物的带隙，其中许多氧化物具有复杂的结构，因此更先进的方法（例如GW）直接治疗昂贵。获得了与实验的总体良好协议，考虑到与GW相比其很少的计算工作量，这是非常了不起的。

"点击查看英文标题和摘要"

Band gaps from the Tran-Blaha modified Becke-Johnson approach: a systematic investigation.

The semi-local Becke-Johnson (BJ) exchange-correlation potential and its modified form proposed by Tran and Blaha (TB-mBJ) have attracted a lot of interest recently because of the surprisingly accurate band gaps they can deliver for many semiconductors and insulators. In this work, we have investigated the performance of the TB-mBJ potential for the description of electronic band structures in a comprehensive set of semiconductors and insulators. We point out that a perturbative use of the TB-mBJ potential can give overall better results. By investigating a set of IIB-VI and III-V semiconductors, we point out that although the TB-mBJ approach can describe the band gap of these materials quite well, the binding energies of semi-core d-states in these materials deviate strongly from experiment. The difficulty of the TB-mBJ potential to describe the localized states is likely the cause for the fact that the electronic band structures of Cu2O and La2O3 are still poorly described. Based on these observations, we propose to combine the TB-mBJ approach with the Hubbard U correction for localized df states, which is able to provide overall good descriptions for both the band gaps and semi-core states binding energies. We further apply the approach to calculate the band gaps of a set of Ti(IV)-oxides, many of which have complicated structures so that the more advanced methods like GW are expensive to treat directly. An overall good agreement with experiment is obtained, which is remarkable considering its little computational efforts compared to GW.

更新日期：2017-01-31

点击分享查看原文

点击收藏

阅读更多本刊新发论文