The atomic structures and electronic properties of potassium-doped phenanthrene from a first-principles study
The atomic structures and electronic properties of potassium-doped phenanthrene from a first-principles study
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第一性原理研究中钾掺杂菲的原子结构和电子性质
DOI：
10.1039/c6tc04451d
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发表时间：
2016-12
影响因子：
6.4
通讯作者：
Miao Gao
中科院分区：
文献类型：
--
作者：
Chunfang Zhang;Guohua Zhong;Dongwei Ma;Miao Gao
采用基于货车der Waals密度泛函理论（DFT）的第一性原理计算方法，研究了不同掺杂水平的钾掺杂菲（PHA）的原子结构和电子性质.结果表明，KxPHA化合物中钾的可能化学计量含量为x = 1或x = 2，对应于K1-A、K1-B或K2-A结构相。K2-A相的形成能为−0.32 eV/K原子，与KC 8的能量相当。在先前的报告中提到的这些K3 PHA相具有大于+0.24eV/K原子的正形成能，其不应该存在于样品中。K2-A相中的K2 PHA是具有三个穿过费米能级的能带的金属，并且费米表面片沿着Γ-Z具有与电子态的二维性质相关联的圆柱形状。计算结果表明，K2-A相是K掺杂PHA化合物中最稳定、最合理的结构。
The atomic structures and electronic properties of potassium-doped phenanthrene (PHA) with various doping levels have been investigated using first principles calculations based on van der Waals density functional theory (DFT). Our results show that the possible stoichiometric content of potassium in KxPHA compounds is x = 1 or x = 2, corresponding to the structural phases K1-A, K1-B or K2-A. The formation energy of the K2-A phase is −0.32 eV per K atom, which is comparable to the energy of KC8. These K3PHA phases, mentioned in previous reports, have a positive formation energy larger than +0.24 eV per K atom, which should not exist in samples. K2PHA in the K2-A phase is a metal with three bands crossing the Fermi level, and the Fermi surface sheet along Γ–Z has a cylinder shape associated with the two-dimensional nature of the electronic states. Our calculations suggest that the K2-A phase is the most stable and reasonable structure in K-doped PHA compounds.
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影响因子：
8.6
作者：
Dion, M;Rydberg, H;Lundqvist, BI
通讯作者：
Lundqvist, BI
影响因子：
4
作者：
Quynh T N Phan;S. Heguri;Y. Tanabe;H. Shimotani;T. Nakano;Y. Nozue;K. Tanigaki
通讯作者：
Quynh T N Phan;S. Heguri;Y. Tanabe;H. Shimotani;T. Nakano;Y. Nozue;K. Tanigaki
影响因子：
3.7
作者：
Kresse, G;Furthmuller, J
通讯作者：
Furthmuller, J
DOI：
10.1088/0953-8984/24/34/345701
发表时间：
2012-03
期刊：
Journal of Physics: Condensed Matter
影响因子：
--
作者：
X. F. Wang;Xigang Luo;J. Ying;Z. Xiang;Shuyuan Zhang;Ranran Zhang;Yufeng Zhang;Yufeng Zhang-Yufeng-Zh
通讯作者：
X. F. Wang;Xigang Luo;J. Ying;Z. Xiang;Shuyuan Zhang;Ranran Zhang;Yufeng Zhang;Yufeng Zhang-Yufeng-Zh
DOI：
10.1016/j.physc.2015.02.036
发表时间：
2015-07-15
影响因子：
1.7
作者：
Fournier, P.
通讯作者：
Fournier, P.