The influence of exact exchange corrections in van der Waals layered narrow bandgap black phosphorus
The influence of exact exchange corrections in van der Waals layered narrow bandgap black phosphorus
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DOI：
10.1088/0953-8984/22/1/015502
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发表时间：
2010-01
期刊：
影响因子：
--
通讯作者：
Ø. Prytz;E. Flage-Larsen
中科院分区：
文献类型：
--
作者：
Ø. Prytz;E. Flage-Larsen
我们结合最先进的密度泛函理论，多重散射计算和电子能量损失谱研究黑磷的电子结构。测试了混合泛函HSE 03和PBE 0，以研究它们与更传统的PZ-LDA和PBE-GGA泛函相比是否给出了改进的描述。这些计算进行了比较与调查的导带使用电子能量损失谱和计算的基础上的真实空间的多重散射的方法，和以前的带隙的测定。混合函数HSE 03给出了与这些实验的改进的对应关系。计算的价带与以前的XPS研究的比较产生可接受的协议为传统的泛函，而从混合泛函的结果是不太令人满意的，因为混合泛函高估的价带宽度显着。
We study the electronic structure of black phosphorus by combining state-of-the-art density functional theory, multiple scattering calculations and electron energy loss spectroscopy. The hybrid functionals HSE03 and PBE0 are tested to investigate whether they give an improved description compared to the more traditional PZ-LDA and PBE-GGA functionals. These calculations are compared with investigations of the conduction band using electron energy loss spectroscopy and calculations based on the real-space multiple scattering approach, and previous determinations of the bandgap. The hybrid functional HSE03 gives an improved correspondence with these experiments. Comparisons of the calculated valence band with previous XPS studies yield acceptable agreement for the traditional functionals, while the results from the hybrid functionals are less satisfactory, since the hybrid functionals overestimate the valence band width significantly.