arXivDaily arXiv每日学术速递 周一至周五更新
arXiv周末暂无论文更新,休息一下吧,周末愉快~~
arXiv 0912.0618cond-mat.mtrl-sci
收藏

极化对铜铁矿透明导电氧化物能带结构的影响

Effects of polarization on the band-structure of delafossite transparent conductive oxides

Julien Vidal, Fabio Trani, Fabien Bruneval, Miguel A. L. Marques, Silvana Botti

摘要:

我们使用混合泛函和限制性自洽GW,准粒子能带结构的最先进的理论方法,研究铜铁矿Cu(Al,In)O $_2$,第一个p型和双极性透明导电氧化物的电子态。我们表明,自洽GW提供了显着更宽的带隙比所有其他方法使用到目前为止。考虑到GW方案中的极化子效应,我们得到了与实验非常一致的结果。此外,相对于Kohn-Sham频带的修改是强烈依赖于k的,这使得使用一个卷积算子的常见做法值得怀疑。最后,我们的研究结果支持这样的观点,即在光学实验中发现的低能量结构,最初归因于一个间接的过渡,是由于样品中的本征缺陷。

英文摘要:

We use hybrid functionals and restricted self-consistent GW, state-of-the-art theoretical approaches for quasiparticle band structures, to study the electronic states of delafossite Cu(Al,In)O$_2$, the first p-type and bipolar transparent conductive oxides. We show that self-consistent GW gives remarkably wider band gaps than all the other approaches used so far. Accounting for polaronic effects in the GW scheme we recover a very nice agreement with experiments. Furthermore, the modifications with respect to the Kohn-Sham bands are strongly k-dependent, which makes questionable the common practice of using a scissor operator. Finally, our results support the view that the low energy structures found in optical experiments, and initially attributed to an indirect transition, are due to intrinsic defects in the samples.

机构、总结、中文摘要均由AI分析而来,可能存在错误,请以论文正文为准。

↑