Superconducting hydrogen tubes in hafnium hydrides at high pressure

被引：30

作者：

Gao, Kun ^{[1
]}

Cui, Wenwen ^{[1
]}

Chen, Ju ^{[1
]}

Wang, Qinfang ^{[1
]}

Hao, Jian ^{[1
]}

Shi, Jingming ^{[1
]}

Liu, Cailong ^{[2
]}

Botti, Silvana ^{[3
,4
]}

Marques, Miguel A. L. ^{[4
,5
]}

Li, Yinwei ^{[1
,2
]}

机构：

[1] Jiangsu Normal Univ, Sch Phys & Elect Engn, Lab Quantum Funct Mat Design & Applicat, Xuzhou 221116, Jiangsu, Peoples R China

[2] Liaocheng Univ, Sch Phys Sci & Informat Technol, Shandong Key Lab Opt Commun Sci & Technol, Liaocheng 252059, Shandong, Peoples R China

[3] Friedrich Schiller Univ Jena, Inst Festkorpertheorie & Opt, Max Wien Pl 1, D-07743 Jena, Germany

[4] Lund Univ, European Theoret Spect Facil, Box 118, S-22100 Lund, Sweden

[5] Martin Luther Univ Halle Wittenberg, Inst Phys, D-06099 Halle, Germany

来源：

PHYSICAL REVIEW B | 2021年 / 104卷 / 21期

关键词：

ALKALINE-EARTH METALS; CRYSTAL-STRUCTURE; POLYHYDRIDES; LANTHANUM; DYNAMICS; TITANIUM; FEH5;

D O I：

10.1103/PhysRevB.104.214511

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

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 tubes in hafnium hydrides. A combination of structural searches and first-principle calculations predict a metastable stochiometric HfH9 at 200 GPa. HfH9 is composed of H tubes intercalated within Hf-H framework, where two-thirds of the hydrogen atoms are arranged in a tubelike H12 structure located inside channels formed by the remainder HfH3. Each H12 tube gains 0.876 electrons from the HfH3 framework, 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 tube and its interaction with the HfH3 framework. The current results suggest the existence of diverse hydrogen chemistries at high pressure that could be unravelled by future experimental studies.

引用

页数：7

共 94 条

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