Structural and Bonding Characteristics of Potassium-Doped p-Terphenyl Superconductors.

	Structural and Bonding Characteristics of Potassium-Doped p-Terphenyl Superconductors.
	Zhong, Guo-Hua; Wang, Xiao-Hui; Wang, Ren-Shu; Han, Jia-Xing; Zhang, Chao; Chen, Xiao-Jia; Lin, Hai-Qing
刊名	JOURNAL OF PHYSICAL CHEMISTRY C
	2018
文献子类	期刊论文
英文摘要	Recently, there is a series of reports by Wang et al. on the superconductivity in K-doped p-terphenyl (KxC18H14) with the transition temperatures ranging from 7 to 123 K. Identifying the structural and bonding characteristics is the key to understand the superconducting phases and the related properties. Therefore, we carried out an extensive study on the crystal structures with different doping levels and investigated the thermodynamic stability, structural, electronic, and magnetic properties by the first-principles calculations. Our calculated structures capture most features of the experimentally observed X-ray diffraction patterns. The K-doping concentration is constrained to within the range of 2-3. The obtained formation energy indicates that the system at x = 2.5 is more stable. The strong ionic bonding interaction is found in between K atoms and organic molecules. The charge transfer accounts for the metallic feature of the doped materials. For a small amount of charge transferred, the tilting force between the two successive benzenes drives the system to stabilize at the antiferromagnetic ground state, whereas the system exhibits nonmagnetic behavior with increasing charge transfer. The multiformity of band structures near the Fermi level indicates that the driving force for superconductivity is complicated.
URL标识	查看原文
语种	英语
内容类型	期刊论文
源URL	[http://ir.siat.ac.cn:8080/handle/172644/13475]
专题	深圳先进技术研究院_集成所
推荐引用方式 GB/T 7714	Zhong, Guo-Hua,Wang, Xiao-Hui,Wang, Ren-Shu,et al. Structural and Bonding Characteristics of Potassium-Doped p-Terphenyl Superconductors.[J]. JOURNAL OF PHYSICAL CHEMISTRY C,2018.
APA	Zhong, Guo-Hua.,Wang, Xiao-Hui.,Wang, Ren-Shu.,Han, Jia-Xing.,Zhang, Chao.,...&Lin, Hai-Qing.(2018).Structural and Bonding Characteristics of Potassium-Doped p-Terphenyl Superconductors..JOURNAL OF PHYSICAL CHEMISTRY C.
MLA	Zhong, Guo-Hua,et al."Structural and Bonding Characteristics of Potassium-Doped p-Terphenyl Superconductors.".JOURNAL OF PHYSICAL CHEMISTRY C (2018).