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Superconducting hydrogen tubes in hafnium hydrides at high pressure

Authors: K. Gao, W. Cui, J. Chen, Q. Wang, J. Hao, J. Shi S. Botti, M.A.L. Marques, and Y. Li

Ref.: Phys. Rev. B 104, 214511 (2021)

Abstract: Compressing hydrogen-rich hydrides is an effective method to search for exotic properties such as high-Tc superconductivity. Here we show that high pressure and high temperature stabilize unique hydrogen nanotubes in hafnium hydrides. A combination of structural searches and first-principle calculations predict that a stochiometric HfH9 becomes energetically stable at 200 GPa and 980 K. HfH9 has a host-guest structure, in which two thirds of the hydrogen atoms are arranged in a nanotube-like guest H12 structure located inside channels formed by the remainder HfH3. Each H12 nanotube gains 0.876 electrons from the host HfH3 structure, indicating the ionic character of HfH9. Calculations show that HfH9 is a potential superconductor with an estimated Tc of 110 K at 200 GPa, with the electron-phonon coupling arising mainly from the H12 nanotube and its interaction with the HfH3 framework. The current results suggest the existence of diverse hydrogen chemistries at high pressure and high temperature, that could be unraveled by future experimental studies.

Citations: 1 (Google scholar)

DOI: 10.1103/PhysRevB.104.214511

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Bibtex:

@article{Gao_2021,
	doi = {10.1103/physrevb.104.214511},
	url = {https://doi.org/10.1103%2Fphysrevb.104.214511},
	year = 2021,
	month = {dec},
	publisher = {American Physical Society ({APS})},
	volume = {104},
	number = {21},
	author = {Kun Gao and Wenwen Cui and Ju Chen and Qinfang Wang and Jian Hao and Jingming Shi and Cailong Liu and Silvana Botti and Miguel A. L. Marques and Yinwei Li},
	title = {Superconducting hydrogen tubes in hafnium hydrides at high pressure},
	journal = {Physical Review B}
}